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M  END
>  <Mol_ID> (4)
8

>  <Formula> (4)
C19H25BN4O4

>  <MolWeight> (4)
384.2372

>  <Cat> (4)
S1013

>  <Name> (4)
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
csChFnd80/05071910182D

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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
csChFnd80/05071910182D

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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
csChFnd80/05071910182D

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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
csChFnd80/05071910182D

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M  END
>  <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
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (9)
23

>  <Formula> (9)
C16H14F3IN2O4

>  <MolWeight> (9)
482.1930396

>  <Cat> (9)
S1036

>  <Name> (9)
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
csChFnd80/05071910182D

 23 24  0  0  0  0  0  0  0  0999 V2000
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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
csChFnd80/05071910182D

 26 30  0  0  0  0  0  0  0  0999 V2000
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 26  7  1  0  0  0  0
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

$$$$

csChFnd80/05071910182D

 38 39  0  0  0  0  0  0  0  0999 V2000
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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
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (13)
33

>  <Formula> (13)
C14H23Cl2N3O

>  <MolWeight> (13)
320.25792

>  <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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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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S1057

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

>  <Synonyms> (17)
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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http://www.selleckchem.com/products/Nutlin-3.html

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>  <Mol_ID> (19)
41

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RG7321

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PI3K 

>  <Form> (19)
Free Base

>  <CAS> (19)
957054-30-7

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

$$$$
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>  <Mol_ID> (20)
43

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C26H31N3O5

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VER-52296

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HSP

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747412-49-3

>  <URL> (20)
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M  END
>  <Mol_ID> (21)
44

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>  <Synonyms> (21)
N/A

>  <Target> (21)
PI3K 

>  <Form> (21)
Free Base

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

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

$$$$
1.cdx
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M  END
>  <Mol_ID> (22)
45

>  <Formula> (22)
C19H12Cl2N2O2

>  <MolWeight> (22)
371.21678

>  <Cat> (22)
S1075

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SB 216763

>  <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

$$$$
1.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (23)
47

>  <Formula> (23)
C20H14FN3O

>  <MolWeight> (23)
331.3430632

>  <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

$$$$
untitled.cdx
csChFnd80/05071910182D

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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

$$$$
untitled.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (25)
52

>  <Formula> (25)
C15H14N2O4S

>  <MolWeight> (25)
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>  <Cat> (25)
S1085

>  <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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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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C20H17Cl3N4

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S1101

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Vatalanib (PTK787) 2HCl

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ZK 222584 (cpg-79787) 2HCl

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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
csChFnd80/05071910182D

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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
csChFnd80/05071910182D

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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
csChFnd80/05071910182D

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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

$$$$
untitled.cdx
csChFnd80/05071910182D

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CDK 

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345627-80-7

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http://www.selleckchem.com/products/SNS-032.html

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Docetaxel (Taxotere)

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114977-28-5

>  <URL> (38)
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$$$$
Capecitabine.cdx
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>  <Mol_ID> (39)
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>  <Target> (39)
DNA/RNA Synthesis

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Free Base

>  <CAS> (39)
154361-50-9

>  <URL> (39)
http://www.selleckchem.com/products/Capecitabine(Xeloda).html

$$$$
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>  <Mol_ID> (40)
102

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C21H20N4

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JNJ 26854165 (Serdemetan)

>  <Synonyms> (40)
N/A 

>  <Target> (40)
p53 

>  <Form> (40)
Free Base

>  <CAS> (40)
881202-45-5

>  <URL> (40)
http://www.selleckchem.com/products/JNJ-26854165.html

$$$$
ENMD-2076.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (41)
110

>  <Formula> (41)
C21H25N7

>  <MolWeight> (41)
375.4701

>  <Cat> (41)
S1181

>  <Name> (41)
ENMD-2076

>  <Synonyms> (41)
N/A 

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Flt, Aurora Kinase, VEGFR

>  <Form> (41)
Tartaric Acid 

>  <CAS> (41)
934353-76-1

>  <URL> (41)
http://www.selleckchem.com/products/ENMD-2076.html

$$$$
Ritonavir.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (42)
112

>  <Formula> (42)
C37H48N6O5S2

>  <MolWeight> (42)
720.94422

>  <Cat> (42)
S1185

>  <Name> (42)
Ritonavir

>  <Synonyms> (42)
Norvir, Norvir Softgel

>  <Target> (42)
HIV Protease

>  <Form> (42)
Free Base

>  <CAS> (42)
155213-67-5

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

$$$$
BIBR1532.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (43)
114

>  <Formula> (43)
C21H17NO3

>  <MolWeight> (43)
331.36458

>  <Cat> (43)
S1186

>  <Name> (43)
BIBR1532

>  <Synonyms> (43)
N/A

>  <Target> (43)
Telomerase

>  <Form> (43)
Free Base

>  <CAS> (43)
321674-73-1

>  <URL> (43)
http://www.selleckchem.com/products/BIBR1532.html

$$$$
Cladribine.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (44)
122

>  <Formula> (44)
C10H12ClN5O3

>  <MolWeight> (44)
285.68698

>  <Cat> (44)
S1199

>  <Name> (44)
Cladribine

>  <Synonyms> (44)
Leustatin

>  <Target> (44)
DNA/RNA Synthesis

>  <Form> (44)
Free Base

>  <CAS> (44)
4291-63-8

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

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/05071910182D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (45)
123

>  <Formula> (45)
C8H12N4O4

>  <MolWeight> (45)
228.20528

>  <Cat> (45)
S1200

>  <Name> (45)
Decitabine

>  <Synonyms> (45)
Dacogen

>  <Target> (45)
DNA/RNA Synthesis

>  <Form> (45)
Free Base

>  <CAS> (45)
2353-33-5

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

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/05071910182D

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 22 40  1  1  0  0  0
M  END
>  <Mol_ID> (46)
126

>  <Formula> (46)
C27H30ClNO11

>  <MolWeight> (46)
579.9802

>  <Cat> (46)
S1208

>  <Name> (46)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (46)
N/A 

>  <Target> (46)
Topoisomerase

>  <Form> (46)
Hydrochloride

>  <CAS> (46)
25316-40-9

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

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/05071910182D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    0.0000    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
  6 11  1  0  0  0  0
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M  END
>  <Mol_ID> (47)
128

>  <Formula> (47)
C20H22N8O5

>  <MolWeight> (47)
454.43928

>  <Cat> (47)
S1210

>  <Name> (47)
Abitrexate (Methotrexate)

>  <Synonyms> (47)
Methotrexate, Rheumatrex, Trexall

>  <Target> (47)
DHFR

>  <Form> (47)
Free Base

>  <CAS> (47)
21672

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

$$$$
Bendamustine Hydrochloride.cdx
csChFnd80/05071910182D

 24 24  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
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M  END
>  <Mol_ID> (48)
129

>  <Formula> (48)
C16H22Cl3N3O2

>  <MolWeight> (48)
394.72378

>  <Cat> (48)
S1212

>  <Name> (48)
Bendamustine HCL 

>  <Synonyms> (48)
Ribomustin, Treanda, SDX-105

>  <Target> (48)
DNA/RNA Synthesis

>  <Form> (48)
Hydrochloride

>  <CAS> (48)
3543-75-7

>  <URL> (48)
http://www.selleckchem.com/products/Bendamustine-Hydrochloride.html

$$$$
Arranon (Nelarabine).cdx
csChFnd80/05071910182D

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    7.1640    1.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1931    1.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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 13  7  1  6  0  0  0
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 14 19  1  6  0  0  0
 15 20  1  1  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (49)
130

>  <Formula> (49)
C11H15N5O5

>  <MolWeight> (49)
297.2673

>  <Cat> (49)
S1213

>  <Name> (49)
Nelarabine (Arranon)

>  <Synonyms> (49)
Arranon

>  <Target> (49)
DNA/RNA Synthesis 

>  <Form> (49)
Free Base

>  <CAS> (49)
121032-29-9

>  <URL> (49)
http://www.selleckchem.com/products/Arranon.html

$$$$
OSI-930.cdx
csChFnd80/05071910182D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3418    7.6132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5951    5.3150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7091    8.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 14 18  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 26 21  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (50)
132

>  <Formula> (50)
C22H16F3N3O2S

>  <MolWeight> (50)
443.4415496

>  <Cat> (50)
S1220

>  <Name> (50)
OSI-930

>  <Synonyms> (50)
N/A

>  <Target> (50)
c-Kit, VEGFR

>  <Form> (50)
Free Base

>  <CAS> (50)
728033-96-3

>  <URL> (50)
http://www.selleckchem.com/products/OSI-930.html

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/05071910182D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.5110    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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 24 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 36 31  1  0  0  0  0
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 33 40  1  1  0  0  0
M  END
>  <Mol_ID> (51)
134

>  <Formula> (51)
C27H30ClNO11

>  <MolWeight> (51)
579.9802

>  <Cat> (51)
S1223

>  <Name> (51)
Epirubicin Hydrochloride

>  <Synonyms> (51)
Ellence, Pharmorubicin, Epirubicin Ebewe

>  <Target> (51)
Topoisomerase 

>  <Form> (51)
Hydrochloride

>  <CAS> (51)
56390-09-1

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

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/05071910182D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 15 17  1  6  0  0  0
 13 18  1  6  0  0  0
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 14 24  1  1  0  0  0
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 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (52)
138

>  <Formula> (52)
C10H13FN5O7P

>  <MolWeight> (52)
365.2116842

>  <Cat> (52)
S1229

>  <Name> (52)
Fludarabine Phosphate (Fludara)

>  <Synonyms> (52)
N/A 

>  <Target> (52)
DNA/RNA Synthesis

>  <Form> (52)
Phosphate

>  <CAS> (52)
75607-67-9

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

$$$$
Topotecan.cdx
csChFnd80/05071910182D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2830    1.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  2  0  0  0  0
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M  END
>  <Mol_ID> (53)
139

>  <Formula> (53)
C23H24ClN3O5

>  <MolWeight> (53)
457.90676

>  <Cat> (53)
S1231

>  <Name> (53)
Topotecan HCl

>  <Synonyms> (53)
Hycamtin, NSC 609699

>  <Target> (53)
Topoisomerase 

>  <Form> (53)
Hydrochloride

>  <CAS> (53)
119413-54-6

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

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/05071910182D

 14 15  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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  1 10  1  0  0  0  0
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 12 13  1  0  0  0  0
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M  END
>  <Mol_ID> (54)
142

>  <Formula> (54)
C6H6N6O2

>  <MolWeight> (54)
194.15084

>  <Cat> (54)
S1237

>  <Name> (54)
Temozolomide

>  <Synonyms> (54)
Methazolastone, Temodar, Temodal

>  <Target> (54)
DNA/RNA Synthesis

>  <Form> (54)
Free Base

>  <CAS> (54)
85622-93-1

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

$$$$
MP-470.cdx
csChFnd80/05071910182D

 32 37  0  0  0  0  0  0  0  0999 V2000
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 13  9  1  0  0  0  0
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 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
M  END
>  <Mol_ID> (55)
144

>  <Formula> (55)
C23H21N5O3S

>  <MolWeight> (55)
447.50954

>  <Cat> (55)
S1244

>  <Name> (55)
Amuvatinib (MP-470)

>  <Synonyms> (55)
N/A 

>  <Target> (55)
c-Met, c-Kit, PDGFR, Flt, c-RET

>  <Form> (55)
Free Base

>  <CAS> (55)
850879-09-3

>  <URL> (55)
http://www.selleckchem.com/products/MP-470.html

$$$$
JNJ-7706621.cdx
csChFnd80/05071910182D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.0927    4.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    3.5990    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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 16 12  2  0  0  0  0
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M  END
>  <Mol_ID> (56)
146

>  <Formula> (56)
C15H12F2N6O3S

>  <MolWeight> (56)
394.3559864

>  <Cat> (56)
S1249

>  <Name> (56)
JNJ-7706621

>  <Synonyms> (56)
N/A 

>  <Target> (56)
CDK, Aurora Kinase

>  <Form> (56)
Free Base

>  <CAS> (56)
443797-96-4

>  <URL> (56)
http://www.selleckchem.com/products/JNJ-7706621.html

$$$$
PD173074.cdx
csChFnd80/05071910182D

 38 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (57)
157

>  <Formula> (57)
C28H41N7O3

>  <MolWeight> (57)
523.67024

>  <Cat> (57)
S1264

>  <Name> (57)
PD173074

>  <Synonyms> (57)
N/A

>  <Target> (57)
FGFR, VEGFR

>  <Form> (57)
Free Base

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219580-11-7

>  <URL> (57)
http://www.selleckchem.com/products/PD-173074.html

$$$$
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C24H29N7O5

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WYE-354

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N/A

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mTOR 

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Free Base

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1062169-56-5

>  <URL> (58)
http://www.selleckchem.com/products/WYE-354.html

$$$$
Adapalene.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (59)
160

>  <Formula> (59)
C28H28O3

>  <MolWeight> (59)
412.52012

>  <Cat> (59)
S1276

>  <Name> (59)
Adapalene

>  <Synonyms> (59)
Differin

>  <Target> (59)
Retinoid Receptor

>  <Form> (59)
Free Base

>  <CAS> (59)
106685-40-9

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

$$$$
Celastrol.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (60)
169

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C29H38O4

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450.60962

>  <Cat> (60)
S1290

>  <Name> (60)
Celastrol

>  <Synonyms> (60)
N/A

>  <Target> (60)
Proteasome

>  <Form> (60)
Free Base

>  <CAS> (60)
34157-83-0

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

$$$$
Diphenhydramine hydrochloride.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (61)
174

>  <Formula> (61)
C17H22ClNO

>  <MolWeight> (61)
291.81568

>  <Cat> (61)
S1866

>  <Name> (61)
Diphenhydramine HCl (Benadryl)

>  <Synonyms> (61)
Dimedrol

>  <Target> (61)
Histamine Receptor

>  <Form> (61)
Hydrochloride

>  <CAS> (61)
147-24-0 

>  <URL> (61)
http://www.selleckchem.com/products/Diphenhydramine-hydrochloride(Benadryl).html

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (62)
191

>  <Formula> (62)
C6H9N3O3

>  <MolWeight> (62)
171.15396

>  <Cat> (62)
S1907

>  <Name> (62)
Metronidazole (Flagyl)

>  <Synonyms> (62)
Nidagyl, Mepagyl, Anagiardil, Bayer 5360, NSC 50364, NSC69587 

>  <Target> (62)
DNA/RNA Synthesis

>  <Form> (62)
Free Base

>  <CAS> (62)
443-48-1

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

$$$$
Epothilone A.cdx
csChFnd80/05071910182D

 34 36  0  0  0  0  0  0  0  0999 V2000
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    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
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    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
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    8.6061    3.9326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  4  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  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
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 25 21  2  0  0  0  0
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 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> (63)
204

>  <Formula> (63)
C26H39NO6S

>  <MolWeight> (63)
493.65596

>  <Cat> (63)
S1297

>  <Name> (63)
Epothilone A

>  <Synonyms> (63)
N/A

>  <Target> (63)
Microtubule Associated

>  <Form> (63)
Free Base

>  <CAS> (63)
152044-53-6

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

$$$$
Streptozocin.cdx
csChFnd80/05071910182D

 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
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    8.4955    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
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    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
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
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  2  9  1  1  0  0  0
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 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (64)
211

>  <Formula> (64)
C8H15N3O7

>  <MolWeight> (64)
265.2206

>  <Cat> (64)
S1312

>  <Name> (64)
Streptozotocin (STZ)

>  <Synonyms> (64)
NSC-85998

>  <Target> (64)
DNA alkylator

>  <Form> (64)
Free Base

>  <CAS> (64)
18883-66-4

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

$$$$
Costunolide.cdx
csChFnd80/05071910182D

 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
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    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
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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
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (65)
214

>  <Formula> (65)
C15H20O2

>  <MolWeight> (65)
232.3181

>  <Cat> (65)
S1319

>  <Name> (65)
Costunolide

>  <Synonyms> (65)
N/A

>  <Target> (65)
Telomerase

>  <Form> (65)
Free Base

>  <CAS> (65)
553-21-9

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

$$$$
Ginkgolide B.cdx
csChFnd80/05071910182D

 32 37  0  0  0  0  0  0  0  0999 V2000
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    1.2790    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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M  END
>  <Mol_ID> (66)
225

>  <Formula> (66)
C20H24O10

>  <MolWeight> (66)
424.39856

>  <Cat> (66)
S1343

>  <Name> (66)
Ginkgolide B

>  <Synonyms> (66)
BN 52021 

>  <Target> (66)
PAFR

>  <Form> (66)
Free Base

>  <CAS> (66)
15291-77-7

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

$$$$
mgcd265.cdx
csChFnd80/05071910182D

 36 40  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (67)
231

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C26H20FN5O2S2

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S1361

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N/A

>  <Target> (67)
c-Met, VEGFR, Tie-2 

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Free Base

>  <CAS> (67)
875337-44-3

>  <URL> (67)
http://www.selleckchem.com/products/MGCD-265.html

$$$$
ON-01910.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (68)
232

>  <Formula> (68)
C21H24NNaO8S

>  <MolWeight> (68)
473.47193

>  <Cat> (68)
S1362

>  <Name> (68)
Rigosertib (ON-01910)

>  <Synonyms> (68)
ON-01910

>  <Target> (68)
PLK

>  <Form> (68)
Sodium Salt

>  <CAS> (68)
1225497-78-8

>  <URL> (68)
http://www.selleckchem.com/products/ON-01910.html

$$$$
EpothiloneB.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (69)
234

>  <Formula> (69)
C27H41NO6S

>  <MolWeight> (69)
507.68254

>  <Cat> (69)
S1364

>  <Name> (69)
Patupilone (EPO906, Epothilone B)

>  <Synonyms> (69)
N/A 

>  <Target> (69)
Microtubule Associated

>  <Form> (69)
Free Base

>  <CAS> (69)
152044-54-7

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

$$$$
Acitretin.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (70)
238

>  <Formula> (70)
C21H26O3

>  <MolWeight> (70)
326.42934

>  <Cat> (70)
S1368

>  <Name> (70)
Acitretin

>  <Synonyms> (70)
Etretin, RO 10-1670

>  <Target> (70)
Retinoid Receptor

>  <Form> (70)
Free Base

>  <CAS> (70)
55079-83-9

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

$$$$
Nafamostat mesylate.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (71)
245

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C21H25N5O8S2

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S1386

>  <Name> (71)
Nafamostat mesylate

>  <Synonyms> (71)
Futhan, FUT-175

>  <Target> (71)
Proteasome

>  <Form> (71)
Dimesylate

>  <CAS> (71)
82956-11-4

>  <URL> (71)
http://www.selleckchem.com/products/Nafamostat-mesylate.html

$$$$
resveratrol.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (72)
251

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C14H12O3

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Resveratrol

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N/A

>  <Target> (72)
Sirtuin

>  <Form> (72)
Free Base

>  <CAS> (72)
501-36-0

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

$$$$
S1130.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (73)
255

>  <Formula> (73)
C20H19BrN4O3

>  <MolWeight> (73)
443.29386

>  <Cat> (73)
S1130

>  <Name> (73)
YM155 (Sepantronium Bromide)

>  <Synonyms> (73)
N/A

>  <Target> (73)
Survivin

>  <Form> (73)
Bromide

>  <CAS> (73)
781661-94-7

>  <URL> (73)
http://www.selleckchem.com/products/YM155.html

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (74)
263

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C5H10ClNO3

>  <MolWeight> (74)
167.5908

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S2553

>  <Name> (74)
5-Aminolevulinic acid hydrochloride

>  <Synonyms> (74)
Levulan, ALA

>  <Target> (74)
Others

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Hydrochloride

>  <CAS> (74)
1297222

>  <URL> (74)
http://www.selleckchem.com/products/5-Aminolevulinic-acid-hydrochloride.html

$$$$
Droxinostat.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (75)
264

>  <Formula> (75)
C11H14ClNO3

>  <MolWeight> (75)
243.68676

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S1422

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Droxinostat

>  <Synonyms> (75)
N/A

>  <Target> (75)
HDAC 

>  <Form> (75)
Free Base

>  <CAS> (75)
99873-43-5

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

$$$$
Sildenafil citrate.cdx
csChFnd80/05071910182D

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    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> (76)
269

>  <Formula> (76)
C28H38N6O11S

>  <MolWeight> (76)
666.69992

>  <Cat> (76)
S1431

>  <Name> (76)
Sildenafil citrate

>  <Synonyms> (76)
Viagra, Revatio 

>  <Target> (76)
PDE

>  <Form> (76)
Citrate

>  <CAS> (76)
171599-83-0

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

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/05071910182D

 42 46  0  0  0  0  0  0  0  0999 V2000
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   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
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    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
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    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
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 23 17  1  0  0  0  0
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  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 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> (77)
279

>  <Formula> (77)
C31H31ClFN7O2

>  <MolWeight> (77)
588.0749432

>  <Cat> (77)
S1451

>  <Name> (77)
Aurora A Inhibitor I

>  <Synonyms> (77)
N/A

>  <Target> (77)
Aurora Kinase

>  <Form> (77)
Free Base

>  <CAS> (77)
1158838-45-9

>  <URL> (77)
http://www.selleckchem.com/products/Aurora-A-Inhibitor-I.html

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/05071910182D

 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
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    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
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  4  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 13  8  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
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 18 11  1  0  0  0  0
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 13 20  1  0  0  0  0
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 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
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 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 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> (78)
280

>  <Formula> (78)
C30H33ClN4O2

>  <MolWeight> (78)
517.06162

>  <Cat> (78)
S1452

>  <Name> (78)
Ispinesib (SB-715992)

>  <Synonyms> (78)
N/A 

>  <Target> (78)
Kinesin

>  <Form> (78)
Free Base

>  <CAS> (78)
336113-53-2

>  <URL> (78)
http://www.selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

$$$$
PHA-6806320.cdx
csChFnd80/05071910182D

 37 41  0  0  0  0  0  0  0  0999 V2000
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   13.2050    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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398493-79-3

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JNK

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129-56-6

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

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Calcitriol (Rocaltrol)

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Calcijex, Silkis, Rocaltrol, Topitriol, Cholecalciferol 

>  <Target> (81)
Others

>  <Form> (81)
Free Base

>  <CAS> (81)
32222-06-3

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

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Orantinib (TSU-68, SU6668)

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NSC 702827

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VEGFR, PDGFR , FGFR 

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Free Base

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252916-29-3

>  <URL> (82)
http://www.selleckchem.com/products/TSU-68(SU6668).html

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AEE788 (NVP-AEE788)

>  <Synonyms> (83)
N/A 

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EGFR, Flt, VEGFR, HER2

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>  <CAS> (83)
497839-62-0

>  <URL> (83)
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    8.5070    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5577    3.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9224    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
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 17 12  1  0  0  0  0
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M  END
>  <Mol_ID> (84)
305

>  <Formula> (84)
C19H31N5O2

>  <MolWeight> (84)
361.48174

>  <Cat> (84)
S1487

>  <Name> (84)
PHA-793887

>  <Synonyms> (84)
N/A

>  <Target> (84)
CDK

>  <Form> (84)
Free Base

>  <CAS> (84)
718630-59-2

>  <URL> (84)
http://www.selleckchem.com/products/PHA-793887.html

$$$$
Fludarabine.cdx
csChFnd80/05071910182D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.6550    3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8917    1.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 10  6  1  0  0  0  0
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 14  8  1  0  0  0  0
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  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> (85)
309

>  <Formula> (85)
C10H12FN5O4

>  <MolWeight> (85)
285.2317832

>  <Cat> (85)
S1491

>  <Name> (85)
Fludarabine (Fludara)

>  <Synonyms> (85)
F-ara-A, NSC 118218 

>  <Target> (85)
STAT, DNA/RNA Synthesis

>  <Form> (85)
Free Base

>  <CAS> (85)
21679-14-1

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

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/05071910182D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0453    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2535    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  4 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12  5  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  6 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
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 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 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (86)
311

>  <Formula> (86)
C23H31NO7

>  <MolWeight> (86)
433.49474

>  <Cat> (86)
S1501

>  <Name> (86)
Mycophenolate mofetil (CellCept)

>  <Synonyms> (86)
CellCept, RS 61443, TM-MMF

>  <Target> (86)
Dehydrogenase

>  <Form> (86)
Free Base

>  <CAS> (86)
128794-94-5

>  <URL> (86)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

$$$$
CIALIS (tadalafil).cdx
csChFnd80/05071910182D

 30 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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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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 14 15  2  0  0  0  0
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 17 13  1  0  0  0  0
  6 18  2  0  0  0  0
  1 19  1  0  0  0  0
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  5 21  1  6  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  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> (87)
314

>  <Formula> (87)
C22H19N3O4

>  <MolWeight> (87)
389.40396

>  <Cat> (87)
S1512

>  <Name> (87)
Tadalafil (Cialis)

>  <Synonyms> (87)
IC 351

>  <Target> (87)
PDE

>  <Form> (87)
Free Base

>  <CAS> (87)
171596-29-5

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

$$$$
SB 939.cdx
csChFnd80/05071910182D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (88)
316

>  <Formula> (88)
C20H30N4O2

>  <MolWeight> (88)
358.4778

>  <Cat> (88)
S1515

>  <Name> (88)
SB939 (Pracinostat)

>  <Synonyms> (88)
N/A 

>  <Target> (88)
HDAC

>  <Form> (88)
Free Base

>  <CAS> (88)
929016-96-6

>  <URL> (88)
http://www.selleckchem.com/products/SB939.html

$$$$
P529.cdx
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>  <Mol_ID> (93)
341

>  <Formula> (93)
C20H31N3O2S2

>  <MolWeight> (93)
409.60904

>  <Cat> (93)
S1556

>  <Name> (93)
PHT-427

>  <Synonyms> (93)
N/A 

>  <Target> (93)
Akt, PDK-1

>  <Form> (93)
Free Base

>  <CAS> (93)
1191951-57-1

>  <URL> (93)
http://www.selleckchem.com/products/PHT-427.html

$$$$
ALVESCO (ciclesonide).cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (94)
347

>  <Formula> (94)
C13H11N3O4

>  <MolWeight> (94)
273.24414

>  <Cat> (94)
S1567

>  <Name> (94)
Pomalidomide

>  <Synonyms> (94)
CC-4047

>  <Target> (94)
TNF-alpha, COX

>  <Form> (94)
Free Base

>  <CAS> (94)
19171-19-8

>  <URL> (94)
http://www.selleckchem.com/products/Pomalidomide(CC-4047).html

$$$$
BS-181.cdx
csChFnd80/05071910182D

 29 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (95)
351

>  <Formula> (95)
C22H33ClN6

>  <MolWeight> (95)
416.99062

>  <Cat> (95)
S1572

>  <Name> (95)
BS-181 HCl

>  <Synonyms> (95)
N/A

>  <Target> (95)
CDK 

>  <Form> (95)
Hydrochloride

>  <CAS> (95)
1397219-81-6

>  <URL> (95)
http://www.selleckchem.com/products/BS-181.html

$$$$

csChFnd80/05071910182D

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M  END
>  <Mol_ID> (96)
360

>  <Formula> (96)
C27H30Cl2F2N6O

>  <MolWeight> (96)
563.4695064

>  <Cat> (96)
S2686 

>  <Name> (96)
NVP-BSK805 2HCl

>  <Synonyms> (96)
N/A

>  <Target> (96)
JAK

>  <Form> (96)
HCl

>  <CAS> (96)
1092499-93-8 (free base)

>  <URL> (96)
http://www.selleckchem.com/products/nvp-bsk805.html

$$$$
FERNISONE (prednisone).cdx
csChFnd80/05071910182D

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    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> (97)
373

>  <Formula> (97)
C21H26O5

>  <MolWeight> (97)
358.42814

>  <Cat> (97)
S1622

>  <Name> (97)
Prednisone (Adasone)

>  <Synonyms> (97)
Deltasone, Liquid Pred, Orasone, Adasone

>  <Target> (97)
Glucocorticoid Receptor

>  <Form> (97)
Free Base

>  <CAS> (97)
19420

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

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/05071910182D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  2  0  0  0  0
  4 11  1  6  0  0  0
M  END
>  <Mol_ID> (98)
374

>  <Formula> (98)
C5H9NO3S

>  <MolWeight> (98)
163.19486

>  <Cat> (98)
S1623

>  <Name> (98)
Acetylcysteine

>  <Synonyms> (98)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

>  <Target> (98)
AChR

>  <Form> (98)
Free Base

>  <CAS> (98)
616-91-1

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

$$$$
ALLI (orlistat).cdx
csChFnd80/05071910182D

 35 35  0  0  0  0  0  0  0  0999 V2000
    7.0267    6.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    5.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4316    5.3121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4316    6.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    7.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7739    4.6845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1362    6.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4885    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8508    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2031    8.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5655    9.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9178    9.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2801   11.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6324   11.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9948   12.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3471   13.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7094   14.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7638    3.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1161    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4785    5.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1061    3.0669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4015    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3914    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7437    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4583    3.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4483    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8006    2.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  1  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 28  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
>  <Mol_ID> (99)
379

>  <Formula> (99)
C29H53NO5

>  <MolWeight> (99)
495.73482

>  <Cat> (99)
S1629

>  <Name> (99)
Orlistat (Alli, Xenical)

>  <Synonyms> (99)
Tetrahydrolipstatin

>  <Target> (99)
Lipase

>  <Form> (99)
Free Base

>  <CAS> (99)
96829-58-2

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

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/05071910182D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (100)
388

>  <Formula> (100)
C16H14O3

>  <MolWeight> (100)
254.28056

>  <Cat> (100)
S1645

>  <Name> (100)
Ketoprofen (Actron)

>  <Synonyms> (100)
Orudis, Oruvail 

>  <Target> (100)
COX

>  <Form> (100)
Free Base

>  <CAS> (100)
22071-15-4

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

$$$$
AT101.cdx
csChFnd80/05071910182D

 42 44  0  0  0  0  0  0  0  0999 V2000
    8.1705    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8705    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119   11.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847   10.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
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 19 24  2  0  0  0  0
  6 16  1  0  0  0  0
 25 26  2  0  0  0  0
 13 25  1  0  0  0  0
 27 28  2  0  0  0  0
 23 27  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
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 32 33  1  0  0  0  0
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 10 32  1  0  0  0  0
 17 35  1  0  0  0  0
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 11 40  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> (101)
392

>  <Formula> (101)
C32H34O10

>  <MolWeight> (101)
578.60636

>  <Cat> (101)
S2812

>  <Name> (101)
AT101

>  <Synonyms> (101)
N/A

>  <Target> (101)
Bcl-2

>  <Form> (101)
Free Base

>  <CAS> (101)
866541-93-7

>  <URL> (101)
http://www.selleckchem.com/products/at101.html

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/05071910182D

 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
 10 11  1  0  0  0  0
  4 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (102)
409

>  <Formula> (102)
C10H20N2S4

>  <MolWeight> (102)
296.5392

>  <Cat> (102)
S1680

>  <Name> (102)
Disulfiram (Antabuse)

>  <Synonyms> (102)
Antabuse, Antabus

>  <Target> (102)
Dehydrogenase

>  <Form> (102)
Free Base

>  <CAS> (102)
97-77-8

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

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/05071910182D

 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> (103)
416

>  <Formula> (103)
C6H14O6S2

>  <MolWeight> (103)
246.30176

>  <Cat> (103)
S1692

>  <Name> (103)
Busulfan (Myleran, Busulfex)

>  <Synonyms> (103)
Myleran, Busulfex

>  <Target> (103)
NULL

>  <Form> (103)
Free Base

>  <CAS> (103)
55-98-1

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

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/05071910182D

 21 18  0  0  0  0  0  0  0  0999 V2000
    2.7976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   16.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976   13.2726    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5107    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8951   15.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   13.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   15.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4639   16.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4615   11.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (104)
422

>  <Formula> (104)
C16H31NaO4

>  <MolWeight> (104)
310.40471

>  <Cat> (104)
S1703

>  <Name> (104)
Divalproex sodium

>  <Synonyms> (104)
Depakote, Epival

>  <Target> (104)
HDAC

>  <Form> (104)
Sodium Salt

>  <CAS> (104)
76584-70-8

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

$$$$
DCC-2036.cdx
csChFnd80/05071910182D

 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
    8.3036    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    7.0954    2.0728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    4.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    4.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    2.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    4.7398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    6.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
 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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
M  END
>  <Mol_ID> (105)
427

>  <Formula> (105)
C30H28FN7O3

>  <MolWeight> (105)
553.5868232

>  <Cat> (105)
S2634

>  <Name> (105)
DCC-2036 (Rebastinib)

>  <Synonyms> (105)
N/A 

>  <Target> (105)
Bcr-Abl

>  <Form> (105)
Free Base

>  <CAS> (105)
1020172-07-9

>  <URL> (105)
http://www.selleckchem.com/products/dcc-2036.html

$$$$
IMURAN (azathioprine).cdx
csChFnd80/05071910182D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.2157    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7950    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    7.2210    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4377    6.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    8.5904    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6467    2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (106)
433

>  <Formula> (106)
C9H7N7O2S

>  <MolWeight> (106)
277.26258

>  <Cat> (106)
S1721

>  <Name> (106)
Azathioprine (Azasan, Imuran)

>  <Synonyms> (106)
Azasan, Imuran, Azamun, BW-57-322, NSC-39084 

>  <Target> (106)
Rho

>  <Form> (106)
Free Base

>  <CAS> (106)
446-86-6

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

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/05071910182D

 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> (107)
439

>  <Formula> (107)
C14H13N3O4S2

>  <MolWeight> (107)
351.40072

>  <Cat> (107)
S1734

>  <Name> (107)
Meloxicam (Mobic)

>  <Synonyms> (107)
Metacam, Parocin 

>  <Target> (107)
COX

>  <Form> (107)
Free Base

>  <CAS> (107)
71125-38-7

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

$$$$
Pitavastatin calcium.cdx
csChFnd80/05071910182D

 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> (108)
448

>  <Formula> (108)
C50H46CaF2N2O8

>  <MolWeight> (108)
880.9836464

>  <Cat> (108)
S1759

>  <Name> (108)
Pitavastatin calcium (Livalo)

>  <Synonyms> (108)
Livalo

>  <Target> (108)
HMG-CoA Reductase

>  <Form> (108)
Calcium salt

>  <CAS> (108)
147526-32-7

>  <URL> (108)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/05071910182D

 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> (109)
455

>  <Formula> (109)
C5H5N5S

>  <MolWeight> (109)
167.1917

>  <Cat> (109)
S1774

>  <Name> (109)
Thioguanine

>  <Synonyms> (109)
6-Thioguanine

>  <Target> (109)
Others

>  <Form> (109)
Free Base

>  <CAS> (109)
154-42-7

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

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/05071910182D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  1  0  0  0
 23 31  1  1  0  0  0
  5 32  1  1  0  0  0
M  END
>  <Mol_ID> (110)
463

>  <Formula> (110)
C25H38O5

>  <MolWeight> (110)
418.56622

>  <Cat> (110)
S1792

>  <Name> (110)
Simvastatin (Zocor)

>  <Synonyms> (110)
Simlup, Simcard, Simvacor, Simvoget, Zorced 

>  <Target> (110)
HMG-CoA Reductase

>  <Form> (110)
Free Base

>  <CAS> (110)
79902-63-9

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

$$$$
ALTACE (ramipril).cdx
csChFnd80/05071910182D

 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
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    1.2082    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4618    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    8.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164    4.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1858    4.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8858    5.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9490    6.8597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1164    3.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0532    2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3321    3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2391    8.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2023    9.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5659    8.6555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 16 15  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 19  1  6  0  0  0
 22 27  1  6  0  0  0
 24 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (111)
464

>  <Formula> (111)
C23H32N2O5

>  <MolWeight> (111)
416.51058

>  <Cat> (111)
S1793

>  <Name> (111)
Ramipril (Altace)

>  <Synonyms> (111)
Tritace

>  <Target> (111)
RAAS

>  <Form> (111)
Free Base

>  <CAS> (111)
87333-19-5

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

$$$$
CEENU (lomustine).cdx
csChFnd80/05071910182D

 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> (112)
476

>  <Formula> (112)
C9H16ClN3O2

>  <MolWeight> (112)
233.69524

>  <Cat> (112)
S1840

>  <Name> (112)
Lomustine (CeeNU)

>  <Synonyms> (112)
CCNU 

>  <Target> (112)
DNA/RNA Synthesis

>  <Form> (112)
Free Base

>  <CAS> (112)
13010-47-4

>  <URL> (112)
http://www.selleckchem.com/products/Lomustine(CeeNU).html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/05071910182D

 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> (113)
492

>  <Formula> (113)
C32H37NO8

>  <MolWeight> (113)
563.63808

>  <Cat> (113)
S1972

>  <Name> (113)
Tamoxifen Citrate (Nolvadex)

>  <Synonyms> (113)
Istubal

>  <Target> (113)
Estrogen/progestogen Receptor

>  <Form> (113)
Citrate

>  <CAS> (113)
54965-24-1

>  <URL> (113)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
Tangeretin.cdx
csChFnd80/05071910182D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.5605    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
  1 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 21  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (114)
507

>  <Formula> (114)
C20H20O7

>  <MolWeight> (114)
372.3686

>  <Cat> (114)
S2363

>  <Name> (114)
Tangeretin (Tangeritin)

>  <Synonyms> (114)
Tangeritin, Ponkanetin, Pentamethoxyflavone 

>  <Target> (114)
ROS

>  <Form> (114)
Free Base

>  <CAS> (114)
481-53-8

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

$$$$
Tanshinone IIA.cdx
csChFnd80/05071910182D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3937    5.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (115)
509

>  <Formula> (115)
C19H18O3

>  <MolWeight> (115)
294.34442

>  <Cat> (115)
S2365

>  <Name> (115)
Tanshinone IIA (Tanshinone B)

>  <Synonyms> (115)
Tanshinone B, Tanshinone II

>  <Target> (115)
Lipase

>  <Form> (115)
Free Base

>  <CAS> (115)
568-72-9

>  <URL> (115)
http://www.selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
Aloin.cdx
csChFnd80/05071910182D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 10 32  2  0  0  0  0
M  END
>  <Mol_ID> (116)
517

>  <Formula> (116)
C21H22O9

>  <MolWeight> (116)
418.39398

>  <Cat> (116)
S2375 

>  <Name> (116)
Aloin (Barbaloin)

>  <Synonyms> (116)
Barbaloin

>  <Target> (116)
Tyrosinase

>  <Form> (116)
Free Base

>  <CAS> (116)
1415-73-2 

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

$$$$
Dioscin.cdx
csChFnd80/05071910182D

 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> (117)
521

>  <Formula> (117)
C45H72O16

>  <MolWeight> (117)
869.04358

>  <Cat> (117)
S2379

>  <Name> (117)
Dioscin (Collettiside III)

>  <Synonyms> (117)
Collettiside III, CCRIS 4123 

>  <Target> (117)
Others

>  <Form> (117)
Free Base

>  <CAS> (117)
19057-60-4 

>  <URL> (117)
http://www.selleckchem.com/products/Dioscin(Collettiside-III).html

$$$$
Polydatin.cdx
csChFnd80/05071910182D

 28 30  0  0  0  0  0  0  0  0999 V2000
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 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (118)
531

>  <Formula> (118)
C20H22O8

>  <MolWeight> (118)
390.38388

>  <Cat> (118)
S2390

>  <Name> (118)
Polydatin(Piceid)

>  <Synonyms> (118)
Piceid, 3,4,5-Tsg, 3,4,5-Trihydroxystilbene-3-beta-monoglucoside 

>  <Target> (118)
Phospholipase (e.g. PLA)

>  <Form> (118)
Free Base

>  <CAS> (118)
65914-17-2

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

$$$$
Salidroside.cdx
csChFnd80/05071910182D

 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> (119)
536

>  <Formula> (119)
C14H20O7

>  <MolWeight> (119)
300.3044

>  <Cat> (119)
S2396

>  <Name> (119)
Salidroside (Rhodioloside)

>  <Synonyms> (119)
Rhodioloside

>  <Target> (119)
Others

>  <Form> (119)
Free Base

>  <CAS> (119)
10338-51-9

>  <URL> (119)
http://www.selleckchem.com/products/Salidroside-Rhodioloside.html

$$$$
ATACAND (candesartan cilexetil).cdx
csChFnd80/05071910182D

 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> (120)
540

>  <Formula> (120)
C33H34N6O6

>  <MolWeight> (120)
610.65966

>  <Cat> (120)
S2037

>  <Name> (120)
Candesartan cilexetil (Atacand)

>  <Synonyms> (120)
Atacand, Amias, Blopress, Ratacand, TCV 116, TCY 116 

>  <Target> (120)
RAAS

>  <Form> (120)
Free Base

>  <CAS> (120)
145040-37-5

>  <URL> (120)
http://www.selleckchem.com/products/Candesartan-cilexetil-Atacand.html

$$$$
S-(+)-Rolipram.cdx
csChFnd80/05071910182D

 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
    2.2374    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (121)
545

>  <Formula> (121)
C16H21NO3

>  <MolWeight> (121)
275.34284

>  <Cat> (121)
S2127

>  <Name> (121)
S-(+)-Rolipram

>  <Synonyms> (121)
N/A

>  <Target> (121)
PDE

>  <Form> (121)
Free Base

>  <CAS> (121)
85416-73-5

>  <URL> (121)
http://www.selleckchem.com/products/sRolipram.html

$$$$
KW2449.cdx
csChFnd80/05071910182D

 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
    7.5607    3.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9301    3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8669    4.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4343    5.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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   10.7259    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1585    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5279    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0321    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (122)
562

>  <Formula> (122)
C20H20N4O

>  <MolWeight> (122)
332.399

>  <Cat> (122)
S2158

>  <Name> (122)
KW 2449

>  <Synonyms> (122)
N/A

>  <Target> (122)
Flt, Bcr-Abl, Aurora Kinase

>  <Form> (122)
Free Base

>  <CAS> (122)
1000669-72-6

>  <URL> (122)
http://www.selleckchem.com/products/KW-2449.html

$$$$
raf265.cdx
csChFnd80/05071910182D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.7422    6.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422    5.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9547    4.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1671    5.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1671    6.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9547    7.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4108    7.1906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4108    4.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3753    7.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5836    6.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (123)
564

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C24H16F6N6O

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>  <Name> (123)
RAF265 (CHIR-265)

>  <Synonyms> (123)
N/A 

>  <Target> (123)
Raf, VEGFR

>  <Form> (123)
Free Base

>  <CAS> (123)
927880-90-8

>  <URL> (123)
http://www.selleckchem.com/products/RAF265(CHIR-265).html

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (124)
567

>  <Formula> (124)
C7H17Cl2N2O3P

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S2057

>  <Name> (124)
Cyclophosphamide monohydrate

>  <Synonyms> (124)
N/A

>  <Target> (124)
DNA alkylator

>  <Form> (124)
Monohydrate

>  <CAS> (124)
6055-19-2

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

$$$$
Avasimibe.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (125)
578

>  <Formula> (125)
C29H43NO4S

>  <MolWeight> (125)
501.72102

>  <Cat> (125)
S2187

>  <Name> (125)
Avasimibe (CI-1011)

>  <Synonyms> (125)
CI-1011

>  <Target> (125)
P450

>  <Form> (125)
Free Base

>  <CAS> (125)
166518-60-1 

>  <URL> (125)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
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csChFnd80/05071910182D

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>  <Mol_ID> (126)
582

>  <Formula> (126)
C24H30N6O2

>  <MolWeight> (126)
434.534

>  <Cat> (126)
S2195 

>  <Name> (126)
CYT997

>  <Synonyms> (126)
N/A

>  <Target> (126)
Microtubule Associated

>  <Form> (126)
Free Base

>  <CAS> (126)
917111-44-5

>  <URL> (126)
http://www.selleckchem.com/products/CYT997.html

$$$$
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Pim

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EGFR

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Hydrochloride

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183320-51-6

>  <URL> (128)
http://www.selleckchem.com/products/OSI-420-Desmethyl-Erlotinib,CP-473420.html

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Gamma-secretase, Beta Amyloid

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208255-80-5

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mTOR

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Free Base

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1092351-67-1

>  <URL> (130)
http://www.selleckchem.com/products/PP242.html

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M  END
>  <Mol_ID> (131)
613

>  <Formula> (131)
C24H33ClN4O6

>  <MolWeight> (131)
508.99502

>  <Cat> (131)
S2228

>  <Name> (131)
Belnacasan (VX-765)

>  <Synonyms> (131)
N/A

>  <Target> (131)
Caspase

>  <Form> (131)
Free Base

>  <CAS> (131)
273404-37-8

>  <URL> (131)
http://www.selleckchem.com/products/VX-765.html

$$$$
dihydroartemisinin.cdx
csChFnd80/05071910182D

 23 26  0  0  0  0  0  0  0  0999 V2000
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 10  4  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
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  5 16  1  1  0  0  0
 12 17  1  1  0  0  0
  8 18  1  1  0  0  0
  3 19  1  1  0  0  0
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 10 21  1  6  0  0  0
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 12 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (132)
625

>  <Formula> (132)
C15H24O5

>  <MolWeight> (132)
284.34806

>  <Cat> (132)
S2290

>  <Name> (132)
Dihydroartemisinin (DHA)

>  <Synonyms> (132)
N/A 

>  <Target> (132)
Others

>  <Form> (132)
Free Base

>  <CAS> (132)
71939-50-9

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

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/05071910182D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
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 13  9  1  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (133)
629

>  <Formula> (133)
C20H16N2O5

>  <MolWeight> (133)
364.35144

>  <Cat> (133)
S2423 

>  <Name> (133)
10-Hydroxycamptothecin

>  <Synonyms> (133)
N/A 

>  <Target> (133)
Topoisomerase

>  <Form> (133)
Free Base

>  <CAS> (133)
19685-09-7

>  <URL> (133)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

$$$$
Limonin.cdx
csChFnd80/05071910182D

 37 43  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 11 15  1  0  0  0  0
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 17 12  1  0  0  0  0
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 20 21  1  0  0  0  0
 10 22  1  1  0  0  0
  5 23  1  1  0  0  0
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  1 24  2  0  0  0  0
 14 25  2  0  0  0  0
 12 26  1  6  0  0  0
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  4 28  1  6  0  0  0
  3 29  1  6  0  0  0
 29 30  2  0  0  0  0
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 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
>  <Mol_ID> (134)
647

>  <Formula> (134)
C26H30O8

>  <MolWeight> (134)
470.5116

>  <Cat> (134)
S2319

>  <Name> (134)
Limonin

>  <Synonyms> (134)
N/A

>  <Target> (134)
Others

>  <Form> (134)
Free Base

>  <CAS> (134)
1180-71-8

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

$$$$
matrine.cdx
csChFnd80/05071910182D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 13  6  1  0  0  0  0
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M  END
>  <Mol_ID> (135)
650

>  <Formula> (135)
C15H24N2O

>  <MolWeight> (135)
248.36386

>  <Cat> (135)
S2322

>  <Name> (135)
Matrine ((+)-Matrine)

>  <Synonyms> (135)
(+)-Matrine

>  <Target> (135)
Opioid Receptor

>  <Form> (135)
Free Base

>  <CAS> (135)
519-02-8 

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

$$$$
Myricitrin.cdx
csChFnd80/05071910182D

 33 36  0  0  0  0  0  0  0  0999 V2000
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    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 24 14  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 29 30  1  6  0  0  0
 28 31  1  6  0  0  0
 27 32  1  1  0  0  0
 26 33  1  6  0  0  0
M  END
>  <Mol_ID> (136)
653

>  <Formula> (136)
C21H20O12

>  <MolWeight> (136)
464.3763

>  <Cat> (136)
S2327

>  <Name> (136)
Myricitrin (Myricitrine)

>  <Synonyms> (136)
Myricitrine, Myricitroside, Myricetol 3-rhamnoside, Myricetin 3-O-rhamnoside 

>  <Target> (136)
PKC

>  <Form> (136)
Free Base

>  <CAS> (136)
17912-87-7

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

$$$$
Naringin.cdx
csChFnd80/05071910182D

 41 45  0  0  0  0  0  0  0  0999 V2000
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   10.9507    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5838    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4879    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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> (137)
655

>  <Formula> (137)
C27H32O14

>  <MolWeight> (137)
580.53458

>  <Cat> (137)
S2329

>  <Name> (137)
Naringin (Naringoside)

>  <Synonyms> (137)
Naringoside, Naringenine-7-rhamnosidoglucoside 

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

>  <Form> (137)
Free Base

>  <CAS> (137)
10236-47-2 

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

$$$$
Osthole.cdx
csChFnd80/05071910182D

 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> (138)
661

>  <Formula> (138)
C15H16O3

>  <MolWeight> (138)
244.28574

>  <Cat> (138)
S2337

>  <Name> (138)
Osthole (Osthol)

>  <Synonyms> (138)
Osthol, Ostole, Ostol

>  <Target> (138)
Others

>  <Form> (138)
Free Base

>  <CAS> (138)
484-12-8

>  <URL> (138)
http://www.selleckchem.com/products/Osthole(Osthol).html

$$$$
Oxymatrine.cdx
csChFnd80/05071910182D

 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
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    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
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 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> (139)
662

>  <Formula> (139)
C15H24N2O2

>  <MolWeight> (139)
264.36326

>  <Cat> (139)
S2338

>  <Name> (139)
Oxymatrine (Matrine N-oxide)

>  <Synonyms> (139)
Matrine N-oxide, Matrine oxide, Matrine 1beta-oxide 

>  <Target> (139)
Others

>  <Form> (139)
Free Base

>  <CAS> (139)
16837-52-8 

>  <URL> (139)
http://www.selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

$$$$
Parthenolide.cdx
csChFnd80/05071910182D

 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
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
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  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> (140)
664

>  <Formula> (140)
C15H20O3

>  <MolWeight> (140)
248.3175

>  <Cat> (140)
S2341

>  <Name> (140)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (140)
N/A 

>  <Target> (140)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (140)
Free Base

>  <CAS> (140)
20554-84-1

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

$$$$
Quercetin dihydrate.cdx
csChFnd80/05071910182D

 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> (141)
669

>  <Formula> (141)
C15H14O9

>  <MolWeight> (141)
338.26626

>  <Cat> (141)
S2347

>  <Name> (141)
Quercetin dihydrate (Sophoretin)

>  <Synonyms> (141)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin 

>  <Target> (141)
Others

>  <Form> (141)
Dihydrate

>  <CAS> (141)
6151-25-3

>  <URL> (141)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Sclareol.cdx
csChFnd80/05071910182D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.3951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6076    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8200    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8200    6.9951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6076    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    5.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    4.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
  4 20  1  1  0  0  0
  2 21  1  1  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (142)
673

>  <Formula> (142)
C20H36O2

>  <MolWeight> (142)
308.49864

>  <Cat> (142)
S2354

>  <Name> (142)
Sclareol

>  <Synonyms> (142)
N/A

>  <Target> (142)
Others

>  <Form> (142)
Free Base

>  <CAS> (142)
515-03-7

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

$$$$
Isoliquiritigenin.cdx
csChFnd80/05071910182D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (143)
676

>  <Formula> (143)
C15H12O4

>  <MolWeight> (143)
256.25338

>  <Cat> (143)
S2404

>  <Name> (143)
Isoliquiritigenin

>  <Synonyms> (143)
N/A

>  <Target> (143)
Others

>  <Form> (143)
Free Base

>  <CAS> (143)
961-29-5

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

$$$$
Curcumol.cdx
csChFnd80/05071910182D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2570    4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    3.2741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3515    2.4012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    3.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    5.2355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3515    5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    1.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    3.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    6.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    3.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    4.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  1 11  2  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 17  1  6  0  0  0
  6 18  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (144)
679

>  <Formula> (144)
C15H24O2

>  <MolWeight> (144)
236.34986

>  <Cat> (144)
S2407

>  <Name> (144)
Curcumol

>  <Synonyms> (144)
N/A

>  <Target> (144)
JAK

>  <Form> (144)
Free Base

>  <CAS> (144)
4871-97-0

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

$$$$
LY 411575.cdx
csChFnd80/05071910182D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0907    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2474    3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5852    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0967    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3967    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0123    6.5410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4967    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1967    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4967    7.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0967    7.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9359    2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9622    1.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3000    1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6115    2.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  2  0  0  0  0
 33 19  1  0  0  0  0
 13 34  1  6  0  0  0
  9 35  1  6  0  0  0
M  END
>  <Mol_ID> (145)
701

>  <Formula> (145)
C26H23F2N3O4

>  <MolWeight> (145)
479.4753264

>  <Cat> (145)
S2714

>  <Name> (145)
LY411575

>  <Synonyms> (145)
N/A 

>  <Target> (145)
Gamma-secretase

>  <Form> (145)
Free Base

>  <CAS> (145)
209984-57-6

>  <URL> (145)
http://www.selleckchem.com/products/ly-411575.html

$$$$
TG1012009.cdx
csChFnd80/05071910182D

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 35 30  1  0  0  0  0
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M  END
>  <Mol_ID> (146)
704

>  <Formula> (146)
C26H35N7O2S

>  <MolWeight> (146)
509.6668

>  <Cat> (146)
S2692

>  <Name> (146)
TG101209

>  <Synonyms> (146)
N/A

>  <Target> (146)
Flt, JAK, c-RET

>  <Form> (146)
Free Base

>  <CAS> (146)
936091-14-4

>  <URL> (146)
http://www.selleckchem.com/products/tg101209.html

$$$$
Mycophenolic acid.cdx
csChFnd80/05071910182D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (147)
711

>  <Formula> (147)
C17H20O6

>  <MolWeight> (147)
320.3371

>  <Cat> (147)
S2487

>  <Name> (147)
Mycophenolic acid

>  <Synonyms> (147)
Mycophenolate, RS-61443

>  <Target> (147)
Dehydrogenase

>  <Form> (147)
Free Base

>  <CAS> (147)
24280-93-1

>  <URL> (147)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

$$$$
Toremifene Citrate.cdx
csChFnd80/05071910182D

 42 43  0  0  0  0  0  0  0  0999 V2000
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 31 37  2  0  0  0  0
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M  END
>  <Mol_ID> (148)
749

>  <Formula> (148)
C32H36ClNO8

>  <MolWeight> (148)
598.08314

>  <Cat> (148)
S1776

>  <Name> (148)
Toremifene Citrate (Fareston, Acapodene)

>  <Synonyms> (148)
Fareston, Acapodene

>  <Target> (148)
Estrogen/progestogen Receptor

>  <Form> (148)
Citrate 

>  <CAS> (148)
89778-27-8

>  <URL> (148)
www.selleckchem.com/products/Toremifene-Citrate(Fareston).html

$$$$
BI 6727.cdx
csChFnd80/05071910182D

 45 50  0  0  0  0  0  0  0  0999 V2000
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PLK 

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755038-65-4

>  <URL> (149)
http://www.selleckchem.com/products/BI6727-Volasertib.html

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Proteasome

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Free Base

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133407-82-6 

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http://www.selleckchem.com/products/MG132.html

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DNA-PK, mTOR, PDGF

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1092788-83-4

>  <URL> (151)
http://www.selleckchem.com/products/PP121.html

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1144068-46-1

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N/A

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JAK 

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Free Base

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936091-26-8

>  <URL> (165)
http://www.selleckchem.com/products/tg-101348.html

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Apitolisib (GDC-0980, RG7422)

>  <Synonyms> (166)
N/A 

>  <Target> (166)
mTOR, PI3K

>  <Form> (166)
Free Base

>  <CAS> (166)
1032754-93-0

>  <URL> (166)
http://www.selleckchem.com/products/GDC-0980-RG7422.html

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N/A

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EGFR

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Free Base

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1110813-31-4

>  <URL> (167)
http://www.selleckchem.com/products/pf299804.html

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N/A

>  <Target> (168)
GSK-3

>  <Form> (168)
Free Base

>  <CAS> (168)
264218-23-7

>  <URL> (168)
http://www.selleckchem.com/products/sb-415286.html

$$$$
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Dinaciclib (SCH727965)

>  <Synonyms> (169)
N/A 

>  <Target> (169)
CDK

>  <Form> (169)
Free Base

>  <CAS> (169)
779353-01-4

>  <URL> (169)
http://www.selleckchem.com/products/dinaciclib-sch727965.html

$$$$
PAC1.cdx
csChFnd80/05071910182D

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864

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C23H28N4O2

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392.49402

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S2738

>  <Name> (170)
PAC-1

>  <Synonyms> (170)
Procaspase activating compound 1

>  <Target> (170)
Caspase

>  <Form> (170)
Free Base

>  <CAS> (170)
315183-21-2

>  <URL> (170)
http://www.selleckchem.com/products/pac-1.html

$$$$
PF-04691502.cdx
csChFnd80/05071910182D

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>  <Synonyms> (171)
N/A

>  <Target> (171)
mTOR, PI3K, Akt

>  <Form> (171)
Free Base

>  <CAS> (171)
1013101-36-4 

>  <URL> (171)
http://www.selleckchem.com/products/pf-04691502.html

$$$$
Lonidamine.cdx
csChFnd80/05071910182D

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C15H10Cl2N2O2

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Lonidamine

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Others

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Free Base

>  <CAS> (172)
50264-69-2

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

$$$$
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csChFnd80/05071910182D

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>  <Mol_ID> (173)
913

>  <Formula> (173)
C16H22O10

>  <MolWeight> (173)
374.33988

>  <Cat> (173)
S2413

>  <Name> (173)
Geniposidic acid

>  <Synonyms> (173)
N/A

>  <Target> (173)
Immunology & Inflammation related

>  <Form> (173)
Free Base

>  <CAS> (173)
27741-01-1

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

$$$$
AMG 458.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (174)
937

>  <Formula> (174)
C30H29N5O5

>  <MolWeight> (174)
539.58176

>  <Cat> (174)
S2747

>  <Name> (174)
AMG458

>  <Synonyms> (174)
N/A

>  <Target> (174)
c-Met

>  <Form> (174)
Free Base

>  <CAS> (174)
913376-83-7 

>  <URL> (174)
http://www.selleckchem.com/products/amg458.html

$$$$
Ganetespib(STA-9090).cdx
csChFnd80/05071910182D

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>  <Mol_ID> (175)
946

>  <Formula> (175)
C20H20N4O3

>  <MolWeight> (175)
364.3978

>  <Cat> (175)
S1159

>  <Name> (175)
Ganetespib (STA-9090)

>  <Synonyms> (175)
N/A 

>  <Target> (175)
HSP

>  <Form> (175)
Free Base

>  <CAS> (175)
888216-25-9

>  <URL> (175)
http://www.selleckchem.com/products/ganetespib-sta-9090.html

$$$$
NVP-BGT226.cdx
csChFnd80/05071910182D

 47 51  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (176)
950

>  <Formula> (176)
C32H29F3N6O6

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650.6044696

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S2749

>  <Name> (176)
NVP-BGT226

>  <Synonyms> (176)
N/A 

>  <Target> (176)
PI3K, mTOR

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HDAC, PI3K

>  <Form> (181)
Free Base

>  <CAS> (181)
1339928-25-4

>  <URL> (181)
http://www.selleckchem.com/products/cudc-907.html

$$$$
Nocodazole.cdx
csChFnd80/05071910182D

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C14H11N3O3S

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Nocodazole

>  <Synonyms> (182)
N/A 

>  <Target> (182)
Microtubule Associated

>  <Form> (182)
Free Base

>  <CAS> (182)
31430-18-9

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

$$$$
CPI-613.cdx
csChFnd80/05071910182D

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C22H28O2S2

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CPI-613

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N/A

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Dehydrogenase 

>  <Form> (183)
Free Base

>  <CAS> (183)
95809-78-2

>  <URL> (183)
http://www.selleckchem.com/products/cpi-613.html

$$$$
M344.cdx
csChFnd80/05071910182D

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M344

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HDAC

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251456-60-7 

>  <URL> (184)
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$$$$
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RITA (NSC 652287)

>  <Synonyms> (185)
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p53

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>  <CAS> (185)
213261-59-7

>  <URL> (185)
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$$$$
AZD2014.cdx
csChFnd80/05071910182D

 34 38  0  0  0  0  0  0  0  0999 V2000
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 22 17  1  0  0  0  0
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 23 24  1  0  0  0  0
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 23 26  2  0  0  0  0
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M  END
>  <Mol_ID> (186)
981

>  <Formula> (186)
C25H30N6O3

>  <MolWeight> (186)
462.5441

>  <Cat> (186)
S2783 

>  <Name> (186)
Vistusertib (AZD2014)

>  <Synonyms> (186)
N/A 

>  <Target> (186)
mTOR

>  <Form> (186)
Free Base

>  <CAS> (186)
1009298-59-2

>  <URL> (186)
http://www.selleckchem.com/products/azd2014.html

$$$$
Laquinimod(ABR-215062).cdx
csChFnd80/05071910182D

 25 27  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 11 12  2  0  0  0  0
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  3 11  1  0  0  0  0
 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (187)
984

>  <Formula> (187)
C19H17ClN2O3

>  <MolWeight> (187)
356.80288

>  <Cat> (187)
S2787 

>  <Name> (187)
Laquinimod (ABR-215062)

>  <Synonyms> (187)
N/A 

>  <Target> (187)
Immunology & Inflammation related

>  <Form> (187)
Free Base

>  <CAS> (187)
248281-84-7

>  <URL> (187)
http://www.selleckchem.com/products/laquinimod-abr-215062.html

$$$$
Piceatannol.cdx
csChFnd80/05071910182D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  1  7  1  0  0  0  0
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  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (188)
995

>  <Formula> (188)
C14H12O4

>  <MolWeight> (188)
244.24268

>  <Cat> (188)
S3026 

>  <Name> (188)
Piceatannol

>  <Synonyms> (188)
N/A 

>  <Target> (188)
Others

>  <Form> (188)
Free Base

>  <CAS> (188)
10083-24-6

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

$$$$
Lonafarnib.cdx
csChFnd80/05071910182D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (189)
998

>  <Formula> (189)
C27H31Br2ClN4O2

>  <MolWeight> (189)
638.82164

>  <Cat> (189)
S2797

>  <Name> (189)
Lonafarnib (SCH66336)

>  <Synonyms> (189)
N/A 

>  <Target> (189)
Transferase

>  <Form> (189)
Free Base

>  <CAS> (189)
193275-84-2

>  <URL> (189)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Hydroxyecdysone.cdx
csChFnd80/05071910182D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (190)
999

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C27H44O7

>  <MolWeight> (190)
480.63406

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20-Hydroxyecdysone

>  <Synonyms> (190)
N/A 

>  <Target> (190)
Others

>  <Form> (190)
Free Base

>  <CAS> (190)
5289-74-7

>  <URL> (190)
http://www.selleckchem.com/products/20-hydroxyecdysone.html

$$$$
Sirtinol.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (191)
1001

>  <Formula> (191)
C26H22N2O2

>  <MolWeight> (191)
394.46508

>  <Cat> (191)
S2804 

>  <Name> (191)
Sirtinol

>  <Synonyms> (191)
N/A 

>  <Target> (191)
Sirtuin 

>  <Form> (191)
Free Base

>  <CAS> (191)
410536-97-9

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

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/05071910182D

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>  <Mol_ID> (192)
1005

>  <Formula> (192)
C41H42N4O8

>  <MolWeight> (192)
718.79418

>  <Cat> (192)
S1786

>  <Name> (192)
Verteporfin (Visudyne)

>  <Synonyms> (192)
Visudyne

>  <Target> (192)
5-alpha Reductase 

>  <Form> (192)
Free Base

>  <CAS> (192)
129497-78-5

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

$$$$
Torin 2.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (193)
1012

>  <Formula> (193)
C24H15F3N4O

>  <MolWeight> (193)
432.3973096

>  <Cat> (193)
S2817

>  <Name> (193)
Torin 2

>  <Synonyms> (193)
N/A 

>  <Target> (193)
mTOR

>  <Form> (193)
Free Base

>  <CAS> (193)
1223001-51-1

>  <URL> (193)
http://www.selleckchem.com/products/torin-2.html

$$$$
CI994.cdx
csChFnd80/05071910182D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (194)
1016

>  <Formula> (194)
C15H15N3O2

>  <MolWeight> (194)
269.2985

>  <Cat> (194)
S2818 

>  <Name> (194)
CI994 (Tacedinaline)

>  <Synonyms> (194)
PD-123654 

>  <Target> (194)
HDAC

>  <Form> (194)
Free Base

>  <CAS> (194)
112522-64-2

>  <URL> (194)
http://www.selleckchem.com/products/ci994-tacedinaline.html

$$$$
Daunomycin HCL.cdx
csChFnd80/05071910182D

 40 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (195)
1018

>  <Formula> (195)
C27H30ClNO10

>  <MolWeight> (195)
563.9808

>  <Cat> (195)
S3035

>  <Name> (195)
Daunorubicin HCl (Daunomycin HCl)

>  <Synonyms> (195)
N/A 

>  <Target> (195)
Telomerase

>  <Form> (195)
Hydrochloride

>  <CAS> (195)
23541-50-6

>  <URL> (195)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
NVP-TAE226.cdx
csChFnd80/05071910182D

 33 36  0  0  0  0  0  0  0  0999 V2000
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    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (196)
1019

>  <Formula> (196)
C23H25ClN6O3

>  <MolWeight> (196)
468.936

>  <Cat> (196)
S2820

>  <Name> (196)
NVP-TAE226

>  <Synonyms> (196)
N/A 

>  <Target> (196)
FAK

>  <Form> (196)
Free Base

>  <CAS> (196)
761437-28-9

>  <URL> (196)
http://www.selleckchem.com/products/nvp-tae226.html

$$$$
Thalidomide.cdx
csChFnd80/05071910182D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.4229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  1  9  1  0  0  0  0
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  1 10  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
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M  END
>  <Mol_ID> (197)
1024

>  <Formula> (197)
C13H10N2O4

>  <MolWeight> (197)
258.2295

>  <Cat> (197)
S1193

>  <Name> (197)
Thalidomide

>  <Synonyms> (197)
Thalomid 

>  <Target> (197)
E3 Ligase ,TNF-alpha

>  <Form> (197)
Free Base

>  <CAS> (197)
50-35-1

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

$$$$
Dacarbazine.cdx
csChFnd80/05071910182D

 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
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    6.3811    2.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  1  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
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 11 13  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (198)
1027

>  <Formula> (198)
C6H10N6O

>  <MolWeight> (198)
182.1832

>  <Cat> (198)
S1221

>  <Name> (198)
Dacarbazine (DTIC-Dome)

>  <Synonyms> (198)
DTIC 

>  <Target> (198)
DNA/RNA Synthesis

>  <Form> (198)
Free Base

>  <CAS> (198)
891986

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

$$$$
PHA.cdx
csChFnd80/05071910182D

 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
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  5  7  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 10  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (199)
1035

>  <Formula> (199)
C12H11N3O

>  <MolWeight> (199)
213.23524

>  <Cat> (199)
S2742

>  <Name> (199)
PHA-767491

>  <Synonyms> (199)
N/A 

>  <Target> (199)
CDK

>  <Form> (199)
Free Base

>  <CAS> (199)
845714-00-3

>  <URL> (199)
http://www.selleckchem.com/products/pha-767491.html

$$$$
Sodium salicylate.cdx
csChFnd80/05071910182D

 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> (200)
1037

>  <Formula> (200)
C7H6NaO3

>  <MolWeight> (200)
161.11051

>  <Cat> (200)
S3137

>  <Name> (200)
Sodium salicylate

>  <Synonyms> (200)
N/A 

>  <Target> (200)
NF-¦ÊB

>  <Form> (200)
sodium salt

>  <CAS> (200)
54-21-7

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

$$$$
Tideglusib.cdx
csChFnd80/05071910182D

 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
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 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> (201)
1069

>  <Formula> (201)
C19H14N2O2S

>  <MolWeight> (201)
334.39166

>  <Cat> (201)
S2823

>  <Name> (201)
Tideglusib

>  <Synonyms> (201)
N/A 

>  <Target> (201)
GSK-3

>  <Form> (201)
Free Base

>  <CAS> (201)
865854-05-3 

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

$$$$
Ascorbic acid.cdx
csChFnd80/05071910182D

 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> (202)
1071

>  <Formula> (202)
C6H8O6

>  <MolWeight> (202)
176.12412

>  <Cat> (202)
S3114

>  <Name> (202)
Vitamin C (Ascorbic acid)

>  <Synonyms> (202)
N/A 

>  <Target> (202)
Vitamin

>  <Form> (202)
Free Base

>  <CAS> (202)
50-81-7

>  <URL> (202)
http://www.selleckchem.com/products/vitamin-c-ascorbic-acid.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/05071910182D

 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
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   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
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   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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    7.2620    2.1000    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
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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
 41 44  1  0  0  0  0
 43 45  1  0  0  0  0
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 33 47  1  0  0  0  0
 47 48  2  0  0  0  0
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 49 50  2  0  0  0  0
 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> (203)
1073

>  <Formula> (203)
C40H57N5O7

>  <MolWeight> (203)
719.90988

>  <Cat> (203)
S2853

>  <Name> (203)
Carfilzomib (PR-171)

>  <Synonyms> (203)
N/A 

>  <Target> (203)
Proteasome

>  <Form> (203)
Free Base

>  <CAS> (203)
868540-17-4

>  <URL> (203)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

$$$$
WHI-P154.cdx
csChFnd80/05071910182D

 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
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
 13 14  1  0  0  0  0
  7 13  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 15 16  1  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (204)
1091

>  <Formula> (204)
C16H14BrN3O3

>  <MolWeight> (204)
376.20466

>  <Cat> (204)
S2867

>  <Name> (204)
WHI-P154

>  <Synonyms> (204)
N/A

>  <Target> (204)
JAK, EGFR

>  <Form> (204)
Free Base

>  <CAS> (204)
211555-04-3

>  <URL> (204)
http://www.selleckchem.com/products/whi-p154.html

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/05071910182D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (205)
1108

>  <Formula> (205)
C9H10O3

>  <MolWeight> (205)
166.1739

>  <Cat> (205)
S2425

>  <Name> (205)
Apocynin (Acetovanillone)

>  <Synonyms> (205)
N/A

>  <Target> (205)
NADPH oxidase

>  <Form> (205)
Free Base

>  <CAS> (205)
498-02-2

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

$$$$
Gambogic acid.cdx
csChFnd80/05071910182D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.5346    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5362    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    4.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7110    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    2.1731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0705    6.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    0.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2302    7.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048    5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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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
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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
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  9 12  2  0  0  0  0
 11 15  2  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> (206)
1110

>  <Formula> (206)
C38H44O8

>  <MolWeight> (206)
628.75116

>  <Cat> (206)
S2448

>  <Name> (206)
Gambogic Acid

>  <Synonyms> (206)
N/A

>  <Target> (206)
Bcl-2,Caspase

>  <Form> (206)
Free Base

>  <CAS> (206)
2752-65-0

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

$$$$
MRS 2578.cdx
csChFnd80/05071910182D

 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
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   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
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 28 17  1  0  0  0  0
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 21 23  2  0  0  0  0
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 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> (207)
1114

>  <Formula> (207)
C20H20N6S4

>  <MolWeight> (207)
472.673

>  <Cat> (207)
S2855

>  <Name> (207)
MRS 2578

>  <Synonyms> (207)
N/A

>  <Target> (207)
P2 Receptor

>  <Form> (207)
Free Base

>  <CAS> (207)
711019-86-2

>  <URL> (207)
http://www.selleckchem.com/products/mrs-2578.html

$$$$
Triptolide.cdx
csChFnd80/05071910182D

 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
    7.3399    3.6242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.6089    3.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8800    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (212)
1163

>  <Formula> (212)
C21H17Cl3N4OS

>  <MolWeight> (212)
479.80988

>  <Cat> (212)
S2923

>  <Name> (212)
Salubrinal

>  <Synonyms> (212)
N/A

>  <Target> (212)
PERK

>  <Form> (212)
Free Base

>  <CAS> (212)
137975-06-5

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

$$$$
Linezolid.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (213)
1180

>  <Formula> (213)
C23H23N7O5

>  <MolWeight> (213)
477.47262

>  <Cat> (213)
S1497

>  <Name> (213)
Pralatrexate(Folotyn)

>  <Synonyms> (213)
Folotyn

>  <Target> (213)
DHFR

>  <Form> (213)
Free Base

>  <CAS> (213)
146464-95-1

>  <URL> (213)
http://www.selleckchem.com/products/Pralatrexate(Folotyn).html

$$$$
Pranoprofen.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (214)
1188

>  <Formula> (214)
C15H13NO3

>  <MolWeight> (214)
255.26862

>  <Cat> (214)
S1960

>  <Name> (214)
Pranoprofen

>  <Synonyms> (214)
N/A

>  <Target> (214)
COX

>  <Form> (214)
Free Base

>  <CAS> (214)
52549-17-4

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

$$$$
Moexipril hydrochloride.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (215)
1206

>  <Formula> (215)
C27H35ClN2O7

>  <MolWeight> (215)
535.029

>  <Cat> (215)
S2079

>  <Name> (215)
Moexipril HCl

>  <Synonyms> (215)
N/A

>  <Target> (215)
RAAS

>  <Form> (215)
Hydrochloride

>  <CAS> (215)
82586-52-5

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

$$$$
Rasagiline mesylate.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (216)
1215

>  <Formula> (216)
C13H17NO3S

>  <MolWeight> (216)
267.34398

>  <Cat> (216)
S2102

>  <Name> (216)
Rasagiline mesylate

>  <Synonyms> (216)
N/A

>  <Target> (216)
MAO

>  <Form> (216)
Mesylate

>  <CAS> (216)
161735-79-1

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

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/05071910182D

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 11  4  1  0  0  0  0
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M  END
>  <Mol_ID> (217)
1241

>  <Formula> (217)
C18H14N4O5S

>  <MolWeight> (217)
398.39256

>  <Cat> (217)
S1576

>  <Name> (217)
Sulfasalazine (Azulfidine)

>  <Synonyms> (217)
Azulfidine, Salazopyrin, Sulphasalazine

>  <Target> (217)
COX,NF-¦ÊB

>  <Form> (217)
Free Base

>  <CAS> (217)
599-79-1

>  <URL> (217)
http://www.selleckchem.com/products/Sulfasalazine(Azulfidine).html

$$$$
Apoptosis Activator II.cdx
csChFnd80/05071910182D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (218)
1244

>  <Formula> (218)
C15H9Cl2NO2

>  <MolWeight> (218)
306.14346

>  <Cat> (218)
S2927

>  <Name> (218)
Apoptosis Activator 2

>  <Synonyms> (218)
N/A

>  <Target> (218)
Caspase

>  <Form> (218)
Free Base

>  <CAS> (218)
79183-19-0

>  <URL> (218)
http://www.selleckchem.com/products/apoptosis-activator-2.html

$$$$
GNF-2.cdx
csChFnd80/05071910182D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (219)
1245

>  <Formula> (219)
C18H13F3N4O2

>  <MolWeight> (219)
374.3166296

>  <Cat> (219)
S2899

>  <Name> (219)
GNF-2

>  <Synonyms> (219)
N/A

>  <Target> (219)
Bcr-Abl

>  <Form> (219)
Free Base

>  <CAS> (219)
778270-11-4

>  <URL> (219)
http://www.selleckchem.com/products/gnf-2.html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/05071910182D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (220)
1246

>  <Formula> (220)
C16H19BrN2OS

>  <MolWeight> (220)
367.30386

>  <Cat> (220)
S2929

>  <Name> (220)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (220)
N/A

>  <Target> (220)
p53

>  <Form> (220)
HBr

>  <CAS> (220)
63208-82-2

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

$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/05071910182D

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   11.8057    6.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4346    9.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
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 36 37  1  0  0  0  0
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 40 41  1  1  0  0  0
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 38 44  1  0  0  0  0
 42 45  2  0  0  0  0
 42 46  1  0  0  0  0
M  END
>  <Mol_ID> (221)
1260

>  <Formula> (221)
C32H30FN3O10

>  <MolWeight> (221)
635.5931032

>  <Cat> (221)
S4001

>  <Name> (221)
Cabozantinib malate

>  <Synonyms> (221)
N/A

>  <Target> (221)
VEGFR

>  <Form> (221)
Malate

>  <CAS> (221)
1140909-48-3

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

$$$$
PF-06405761.cdx
csChFnd80/05071910182D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.7386    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421    0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0438    2.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6340    5.2439    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  6  2  0  0  0  0
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  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  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
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (222)
1265

>  <Formula> (222)
C16H17N3O4S

>  <MolWeight> (222)
347.38888

>  <Cat> (222)
S1216

>  <Name> (222)
PFI-1(PF-6405761) 

>  <Synonyms> (222)
PF-06405761

>  <Target> (222)
Epigenetic Reader Domain

>  <Form> (222)
Free Base

>  <CAS> (222)
1403764-72-6

>  <URL> (222)
http://www.selleckchem.com/products/pfl-1.html

$$$$
Lithocholic acid.cdx
csChFnd80/05071910182D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.2613    3.4686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0464    2.7869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2776    4.8703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5749    3.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    3.4905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0464    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5915    5.2991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0793    5.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3830    4.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    2.7869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6333    4.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4273    6.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1296    7.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3124    5.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    1.3796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6864    6.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5770    5.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1646    7.3712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0629    4.1886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6333    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2681    6.2786    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  6  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  0  0  0  0
  3  8  1  0  0  0  0
  3 31  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  1  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 14 30  1  1  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (223)
1269

>  <Formula> (223)
C24H40O3

>  <MolWeight> (223)
376.5726

>  <Cat> (223)
S4003

>  <Name> (223)
Lithocholic acid

>  <Synonyms> (223)
N/A

>  <Target> (223)
FXR

>  <Form> (223)
Free Base

>  <CAS> (223)
434-13-9

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

$$$$
QNZ.cdx
csChFnd80/05071910182D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    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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    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    0.0000    0.0000 O   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
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   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  4 11  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 21 22  1  0  0  0  0
 18 21  1  0  0  0  0
 14 15  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (224)
1282

>  <Formula> (224)
C22H20N4O

>  <MolWeight> (224)
356.4204

>  <Cat> (224)
S4902

>  <Name> (224)
QNZ (EVP4593)

>  <Synonyms> (224)
N/A

>  <Target> (224)
NF-¦ÊB

>  <Form> (224)
Free Base

>  <CAS> (224)
545380-34-5

>  <URL> (224)
http://www.selleckchem.com/products/qnz-evp4593.html

$$$$
Griseofulvin.cdx
csChFnd80/05071910182D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1485    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    1.5827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6289    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1909    2.7951    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
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
  9 20  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  1  0  0  0
 12 24  2  0  0  0  0
  8  9  1  1  0  0  0
  8  7  1  6  0  0  0
M  END
>  <Mol_ID> (225)
1312

>  <Formula> (225)
C17H17ClO6

>  <MolWeight> (225)
352.76628

>  <Cat> (225)
S4071

>  <Name> (225)
Griseofulvin

>  <Synonyms> (225)
N/A

>  <Target> (225)
Microtubule Associated

>  <Form> (225)
Free Base

>  <CAS> (225)
126-07-8

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

$$$$
sodium phenylbutyrate.cdx
csChFnd80/05071910182D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (226)
1334

>  <Formula> (226)
C10H11NaO2

>  <MolWeight> (226)
186.18291

>  <Cat> (226)
S4125

>  <Name> (226)
Sodium Phenylbutyrate

>  <Synonyms> (226)
N/A

>  <Target> (226)
HDAC

>  <Form> (226)
Sodium Salt

>  <CAS> (226)
1716-12-7

>  <URL> (226)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (227)
1380

>  <Formula> (227)
C16H19N3O4S

>  <MolWeight> (227)
349.40476

>  <Cat> (227)
S2693

>  <Name> (227)
Resminostat (RAS2410)

>  <Synonyms> (227)
4SC-201, BYK408740

>  <Target> (227)
HDAC

>  <Form> (227)
Free Base

>  <CAS> (227)
864814-88-0

>  <URL> (227)
http://www.selleckchem.com/products/resminostat-ras2410.html

$$$$
Cepharanthine.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (228)
1386

>  <Formula> (228)
C37H38N2O6

>  <MolWeight> (228)
606.70742

>  <Cat> (228)
S4238

>  <Name> (228)
Cepharanthine

>  <Synonyms> (228)
N/A

>  <Target> (228)
TNF-alpha

>  <Form> (228)
Free Base

>  <CAS> (228)
481-49-2

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

$$$$
b-AP15.cdx
csChFnd80/05071910182D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (229)
1400

>  <Formula> (229)
C22H17N3O6

>  <MolWeight> (229)
419.38688

>  <Cat> (229)
S4920

>  <Name> (229)
b-AP15

>  <Synonyms> (229)
N/A

>  <Target> (229)
DUB

>  <Form> (229)
Free Base

>  <CAS> (229)
1009817-63-3

>  <URL> (229)
http://www.selleckchem.com/products/b-ap15.html

$$$$
Benzbromarone .cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (230)
1420

>  <Formula> (230)
C17H12Br2O3

>  <MolWeight> (230)
424.08338

>  <Cat> (230)
S4221

>  <Name> (230)
Benzbromarone

>  <Synonyms> (230)
N/A

>  <Target> (230)
P450 (e.g. CYP17)

>  <Form> (230)
Free Base

>  <CAS> (230)
3562-84-3

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

$$$$
Clofibric acid.cdx
csChFnd80/05071910182D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (231)
1429

>  <Formula> (231)
C10H11ClO3

>  <MolWeight> (231)
214.64554

>  <Cat> (231)
S4207

>  <Name> (231)
Clofibric acid

>  <Synonyms> (231)
N/A

>  <Target> (231)
PPAR

>  <Form> (231)
Free Base

>  <CAS> (231)
882-09-7

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

$$$$
fidaxomicin.cdx
csChFnd80/05071910182D

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M  CFW  12 B_NG_STER 2
M  END
>  <Mol_ID> (232)
1433

>  <Formula> (232)
C52H74Cl2O18

>  <MolWeight> (232)
1058.03916

>  <Cat> (232)
S4227

>  <Name> (232)
Fidaxomicin

>  <Synonyms> (232)
N/A

>  <Target> (232)
DNA/RNA Synthes

>  <Form> (232)
Free Base

>  <CAS> (232)
873857-62-6

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

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/05071910182D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (233)
1466

>  <Formula> (233)
C8H7NO2S

>  <MolWeight> (233)
181.21168

>  <Cat> (233)
S2930

>  <Name> (233)
Pifithrin-¦Ì

>  <Synonyms> (233)
NSC 303580, PFT¦Ì

>  <Target> (233)
p53

>  <Form> (233)
Free Base

>  <CAS> (233)
64984-31-2

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

$$$$
(S)-(+)-FLURBIPROFEN.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (234)
1468

>  <Formula> (234)
C15H13FO2

>  <MolWeight> (234)
244.2609232

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S1679

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Flurbiprofen

>  <Synonyms> (234)
Urbifen, Ansaid, Flurwood, Froben

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COX

>  <Form> (234)
Free Base

>  <CAS> (234)
51543-39-6

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

$$$$
Mitotane.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (235)
1473

>  <Formula> (235)
C14H10Cl4

>  <MolWeight> (235)
320.0412

>  <Cat> (235)
S1732

>  <Name> (235)
Mitotane

>  <Synonyms> (235)
Lysodren, Mitotan

>  <Target> (235)
Others

>  <Form> (235)
Free Base

>  <CAS> (235)
53-19-0

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

$$$$
Tamibarotene.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (236)
1493

>  <Formula> (236)
C22H25NO3

>  <MolWeight> (236)
351.4388

>  <Cat> (236)
S4260 

>  <Name> (236)
Tamibarotene

>  <Synonyms> (236)
N/A

>  <Target> (236)
Retinoid Receptor

>  <Form> (236)
Free Base

>  <CAS> (236)
94497-51-5

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

$$$$
TTNPB.cdx
csChFnd80/05071910182D

 26 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (237)
1496

>  <Formula> (237)
C24H28O2

>  <MolWeight> (237)
348.47792

>  <Cat> (237)
S4627 

>  <Name> (237)
TTNPB

>  <Synonyms> (237)
Ro 13-7410

>  <Target> (237)
Retinoid Receptor

>  <Form> (237)
Free Base

>  <CAS> (237)
71441-28-6

>  <URL> (237)
http://www.selleckchem.com/products/ttnpb-arotinoid-acid.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (238)
1500

>  <Formula> (238)
C25H35ClN4O2S

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491.089

>  <Cat> (238)
S4900

>  <Name> (238)
Tenovin-6

>  <Synonyms> (238)
N/A

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p53,Sirtuin

>  <Form> (238)
Free Base

>  <CAS> (238)
1011557-82-6

>  <URL> (238)
http://www.selleckchem.com/products/tenovin-6.html

$$$$
Vincristine Sulfate.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (239)
1503

>  <Formula> (239)
C46H58N4O14S

>  <MolWeight> (239)
923.03612

>  <Cat> (239)
S1241

>  <Name> (239)
Vincristine Sulfate

>  <Synonyms> (239)
Leurocristine

>  <Target> (239)
Microtubule Associ

>  <Form> (239)
Free Base

>  <CAS> (239)
2068-78-2

>  <URL> (239)
http://www.selleckchem.com/products/Vincristine-Sulfate.html

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (240)
1535

>  <Formula> (240)
C44H69NO12

>  <MolWeight> (240)
804.01816

>  <Cat> (240)
S5003

>  <Name> (240)
Tacrolimus (FK506)

>  <Synonyms> (240)
FR900506

>  <Target> (240)
mTOR

>  <Form> (240)
Free Base

>  <CAS> (240)
104987-11-3

>  <URL> (240)
http://www.selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
Temsirolimus.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (241)
1538

>  <Formula> (241)
C56H87NO16

>  <MolWeight> (241)
1030.28708

>  <Cat> (241)
S1044

>  <Name> (241)
Temsirolimus (CCI-779, NSC 683864)

>  <Synonyms> (241)
N/A

>  <Target> (241)
mTOR

>  <Form> (241)
Free Base

>  <CAS> (241)
162635-04-3

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

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (242)
1543

>  <Formula> (242)
C25H31N7O6

>  <MolWeight> (242)
525.55694

>  <Cat> (242)
S2018

>  <Name> (242)
ENMD-2076 L-(+)-Tartaric acid

>  <Synonyms> (242)
N/A

>  <Target> (242)
FLT3

>  <Form> (242)
Free Base

>  <CAS> (242)
1291074-87-7

>  <URL> (242)
http://www.selleckchem.com/products/enmd-2076-l-tartaric-acid.html

$$$$
S3027.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (243)
1554

>  <Formula> (243)
C30H30CaO8

>  <MolWeight> (243)
558.6324

>  <Cat> (243)
S3027

>  <Name> (243)
Fenoprofen calcium hydrate

>  <Synonyms> (243)
N/A

>  <Target> (243)
Immunology & Inflammation related

>  <Form> (243)
Calcium dihydrate salt

>  <CAS> (243)
71720-56-4

>  <URL> (243)
http://www.selleckchem.com/products/fenoprofen-calcium-hydrate.html

$$$$
S4503.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (244)
1557

>  <Formula> (244)
C18H32CaN2O10

>  <MolWeight> (244)
476.53208

>  <Cat> (244)
S4503

>  <Name> (244)
Calcium D-Panthotenate

>  <Synonyms> (244)
D-Pantothenic Acid Calcium

>  <Target> (244)
Vitamin

>  <Form> (244)
Free Base

>  <CAS> (244)
137-08-6

>  <URL> (244)
http://www.selleckchem.com/products/calcium-d-panthotenate.html

$$$$
S1096-JNJ26481585.cdx
csChFnd80/05071910182D

 31 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (245)
1559

>  <Formula> (245)
C21H28Cl2N6O2

>  <MolWeight> (245)
467.39202

>  <Cat> (245)
S1096

>  <Name> (245)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (245)
N/A

>  <Target> (245)
HDAC

>  <Form> (245)
Dihydrochloride

>  <CAS> (245)
875320-31-3

>  <URL> (245)
http://www.selleckchem.com/products/JNJ-26481585.html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/05071910182D

 41 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (246)
1564

>  <Formula> (246)
C32H37NO8

>  <MolWeight> (246)
563.63808

>  <Cat> (246)
S1238

>  <Name> (246)
Tamoxifen

>  <Synonyms> (246)
10540-29-1

>  <Target> (246)
Estrogen/progestogen Receptor

>  <Form> (246)
Free Base

>  <CAS> (246)
ICI 46474

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

$$$$
Pantoprazole sodium.cdx
csChFnd80/05071910182D

 27 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (247)
1598

>  <Formula> (247)
C16H14F2N3NaO4S

>  <MolWeight> (247)
405.3516364

>  <Cat> (247)
S4538

>  <Name> (247)
Pantoprazole sodium

>  <Synonyms> (247)
SKF96022 sodium, BY-1023 sodium

>  <Target> (247)
Proton Pump

>  <Form> (247)
Free Base

>  <CAS> (247)
138786-67-1

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

$$$$
S4610 Mebendazole.cdx
csChFnd80/05071910182D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    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> (248)
1644

>  <Formula> (248)
C16H13N3O3

>  <MolWeight> (248)
295.29272

>  <Cat> (248)
S4610

>  <Name> (248)
Mebendazole

>  <Synonyms> (248)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (248)
Antifection

>  <Form> (248)
Free Base

>  <CAS> (248)
31431-39-7

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

$$$$
S4603 Gallic acid.cdx
csChFnd80/05071910182D

 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> (249)
1646

>  <Formula> (249)
C7H6O5

>  <MolWeight> (249)
170.11954

>  <Cat> (249)
S4603

>  <Name> (249)
Gallic acid

>  <Synonyms> (249)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (249)
ROS

>  <Form> (249)
Free Base

>  <CAS> (249)
149-91-7

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

$$$$
S4665 Rebeprazole sodium.cdx
csChFnd80/05071910182D

 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> (250)
1683

>  <Formula> (250)
C18H20N3NaO3S

>  <MolWeight> (250)
381.42447

>  <Cat> (250)
S4665

>  <Name> (250)
Rebeprazole sodium

>  <Synonyms> (250)
Aciphex Sodium, Dexrabeprazole Sodium, Habeprazole Sodium

>  <Target> (250)
Proton Pump

>  <Form> (250)
sodium salt

>  <CAS> (250)
117976-90-6

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

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/05071910182D

 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> (251)
1690

>  <Formula> (251)
C14H23ClN2O

>  <MolWeight> (251)
270.79822

>  <Cat> (251)
S4667

>  <Name> (251)
Lidocaine hydrochloride

>  <Synonyms> (251)
	Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (251)
Others

>  <Form> (251)
hydrochloride

>  <CAS> (251)
73-78-9

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

$$$$
AT-406.cdx
csChFnd80/05071910182D

 41 44  0  0  0  0  0  0  0  0999 V2000
   12.1603    7.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1603    6.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727    5.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5851    6.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5851    7.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727    8.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727    4.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3627    3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3828    3.3041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3627    1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5751    1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7875    1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7875    3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5751    4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2746    3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2846    2.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7269    4.3232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4269    5.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4901    6.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2111    6.0066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3575    4.6142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1231    6.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308    6.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    4.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    3.3799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4764    3.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0941    2.3899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693    2.3899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8817    4.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693    0.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1764    2.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  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 21  1  0  0  0  0
 26 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 30 38  1  0  0  0  0
 30 39  1  1  0  0  0
 39 40  1  0  0  0  0
 20 22  1  1  0  0  0
 27 41  2  0  0  0  0
M  END
>  <Mol_ID> (252)
1696

>  <Formula> (252)
C32H43N5O4

>  <MolWeight> (252)
561.71492

>  <Cat> (252)
S2754

>  <Name> (252)
AT-406

>  <Synonyms> (252)
N/A

>  <Target> (252)
IAP

>  <Form> (252)
Free Base

>  <CAS> (252)
1071992-99-8, 1071992-57-8 (HCl)

>  <URL> (252)
http://www.selleckchem.com/products/at-406.html

$$$$
S4686 Escin.cdx
csChFnd80/05071910182D

 79 86  0  0  0  0  0  0  0  0999 V2000
    3.4078    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4078    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6203    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8327    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8327    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6203    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0452    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1954    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (253)
1699

>  <Formula> (253)
C55H86O24

>  <MolWeight> (253)
1131.25694

>  <Cat> (253)
S4690

>  <Name> (253)
Escin

>  <Synonyms> (253)
Aescin

>  <Target> (253)
Immunology & Inflammation related

>  <Form> (253)
Free Base

>  <CAS> (253)
6805-41-0

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

$$$$
TH-302.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (254)
1700

>  <Formula> (254)
C9H16Br2N5O4P

>  <MolWeight> (254)
449.036201

>  <Cat> (254)
S2757 

>  <Name> (254)
TH-302

>  <Synonyms> (254)
N/A

>  <Target> (254)
P450

>  <Form> (254)
free base

>  <CAS> (254)
918633-87-1

>  <URL> (254)
http://www.selleckchem.com/products/th-302.html

$$$$
S4711 Esculetin.cdx
csChFnd80/05071910182D

 13 14  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (255)
1703

>  <Formula> (255)
C9H6O4

>  <MolWeight> (255)
178.14154

>  <Cat> (255)
S4711

>  <Name> (255)
Esculetin

>  <Synonyms> (255)
Cichorigenin|Aesculetin

>  <Target> (255)
Others

>  <Form> (255)
Free Base

>  <CAS> (255)
305-01-1

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

$$$$
S4719 Kynurenic acid.cdx
csChFnd80/05071910182D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (256)
1704

>  <Formula> (256)
C10H7NO3

>  <MolWeight> (256)
189.16748

>  <Cat> (256)
S4719

>  <Name> (256)
Kynurenic acid

>  <Synonyms> (256)
Quinurenic acid|Kynurenate

>  <Target> (256)
Others

>  <Form> (256)
Free Base

>  <CAS> (256)
492-27-3

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

$$$$
S4717 Isatin.cdx
csChFnd80/05071910182D

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    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
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  4  6  1  0  0  0  0
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  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> (257)
1706

>  <Formula> (257)
C8H5NO2

>  <MolWeight> (257)
147.1308

>  <Cat> (257)
S4717

>  <Name> (257)
Isatin

>  <Synonyms> (257)
2,3-Indolinedione

>  <Target> (257)
MAO

>  <Form> (257)
Free Base

>  <CAS> (257)
91-56-5

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

$$$$
S4714 (-)-Menthol.cdx
csChFnd80/05071910182D

 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> (258)
1710

>  <Formula> (258)
C10H20O

>  <MolWeight> (258)
156.2652

>  <Cat> (258)
S4714

>  <Name> (258)
(-)-Menthol

>  <Synonyms> (258)
L-Menthol|Levomenthol|Menthomenthol|Menthacamphor

>  <Target> (258)
Others

>  <Form> (258)
Free Base

>  <CAS> (258)
2216-51-5

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

$$$$
TEGISON (etretinate).cdx
csChFnd80/05071910182D

 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> (259)
1711

>  <Formula> (259)
C23H30O3

>  <MolWeight> (259)
354.4825

>  <Cat> (259)
S4699

>  <Name> (259)
Etretinate

>  <Synonyms> (259)
N/A

>  <Target> (259)
Retinoid Receptor

>  <Form> (259)
Free Base

>  <CAS> (259)
54350-48-0

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

$$$$
S4726 Lauric Acid.cdx
csChFnd80/05071910182D

 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> (260)
1712

>  <Formula> (260)
C12H24O2

>  <MolWeight> (260)
200.31776

>  <Cat> (260)
S4726

>  <Name> (260)
Lauric Acid

>  <Synonyms> (260)
N/A

>  <Target> (260)
Others

>  <Form> (260)
Free Base

>  <CAS> (260)
143-07-7

>  <URL> (260)
http://www.selleckchem.com/products/lauric-acid.html

$$$$
Pantoprazole.cdx
csChFnd80/05071910182D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8182    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.4207    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.2966    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6991    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 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> (261)
1714

>  <Formula> (261)
C16H15F2N3O4S

>  <MolWeight> (261)
383.3698064

>  <Cat> (261)
S2105

>  <Name> (261)
Pantoprazole (Protonix)

>  <Synonyms> (261)
N/A

>  <Target> (261)
Proton Pump

>  <Form> (261)
Free Base

>  <CAS> (261)
102625-70-7

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

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/05071910182D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (262)
1715

>  <Formula> (262)
C6H12O5

>  <MolWeight> (262)
164.15648

>  <Cat> (262)
S4701

>  <Name> (262)
2-Deoxy-D-glucose

>  <Synonyms> (262)
2-deoxyglucose, NSC 15193

>  <Target> (262)
Others

>  <Form> (262)
Free Base

>  <CAS> (262)
154-17-6

>  <URL> (262)
http://www.selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4732 MPTP hydrochloride.cdx
csChFnd80/05071910182D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353    0.1664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (263)
1720

>  <Formula> (263)
C12H16ClN

>  <MolWeight> (263)
209.71514

>  <Cat> (263)
S4732

>  <Name> (263)
MPTP hydrochloride

>  <Synonyms> (263)
N/A

>  <Target> (263)
Dopamine Receptor

>  <Form> (263)
hydrochloride

>  <CAS> (263)
23007-85-4

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

$$$$
MK4827.cdx
csChFnd80/05071910182D

 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
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    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
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (264)
1721

>  <Formula> (264)
C19H20N4O

>  <MolWeight> (264)
320.3883

>  <Cat> (264)
S2741

>  <Name> (264)
MK-4827(Niraparib)

>  <Synonyms> (264)
N/A

>  <Target> (264)
PARP

>  <Form> (264)
Free Base

>  <CAS> (264)
1038915-60-4

>  <URL> (264)
http://www.selleckchem.com/products/mk-4827.html

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/05071910182D

 52 56  0  0  0  0  0  0  0  0999 V2000
   10.9455    3.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    3.9469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9455    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1128    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7306    5.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2825    1.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5127    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7406    6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5096    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5410    6.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5096    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5927    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6010    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9119    7.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5510    7.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2894    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927    0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3514    8.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9134    9.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988    7.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    7.7247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6894    2.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7092    8.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3860    9.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    8.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883   10.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8594   10.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2586   11.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5667   10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    6.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7261   12.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    7.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  1  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  1  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 27  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  2  0  0  0  0
 32 25  1  0  0  0  0
 27 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  1  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 39 43  2  0  0  0  0
 40 45  2  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 45 48  1  0  0  0  0
 46 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
>  <Mol_ID> (265)
1723

>  <Formula> (265)
C36H30O16

>  <MolWeight> (265)
718.6138

>  <Cat> (265)
S4735

>  <Name> (265)
Salvianolic acid B

>  <Synonyms> (265)
Lithospermate B

>  <Target> (265)
Others

>  <Form> (265)
Free Base

>  <CAS> (265)
121521-90-2

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

$$$$
S4746 (20S)-Protopanaxadiol.cdx
csChFnd80/05071910182D

 36 39  0  0  0  0  0  0  0  0999 V2000
    6.0821    3.4730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3033    4.1581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8908    4.1581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0821    2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0821    4.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3033    5.5581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6198    3.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3033    2.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    3.4730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8908    5.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198    6.0168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0821    6.2548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4657    4.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    2.0611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4484    4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    4.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0011    7.3214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0643    7.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    3.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3354    7.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    2.0611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2589    6.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5752    6.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4985    5.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0875    4.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8329    6.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    2.9488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3033    6.9698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    0.5422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3642    8.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 30  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  1  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
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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
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
>  <Mol_ID> (266)
1728

>  <Formula> (266)
C30H52O3

>  <MolWeight> (266)
460.73208

>  <Cat> (266)
S4746

>  <Name> (266)
(20S)-Protopanaxadiol

>  <Synonyms> (266)
20-Epiprotopanaxadiol

>  <Target> (266)
Others

>  <Form> (266)
Free Base

>  <CAS> (266)
30636-90-9

>  <URL> (266)
http://www.selleckchem.com/products/20s-protopanaxadiol.html

$$$$
S4737 Psoralen.cdx
csChFnd80/05071910182D

 14 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
M  END
>  <Mol_ID> (267)
1731

>  <Formula> (267)
C11H6O3

>  <MolWeight> (267)
186.16354

>  <Cat> (267)
S4737

>  <Name> (267)
Psoralen

>  <Synonyms> (267)
psoralene, Ficusin, Furocoumarin

>  <Target> (267)
DNA/RNA Synthesis

>  <Form> (267)
Free Base

>  <CAS> (267)
66-97-7

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

$$$$
S4743 Wogonin.cdx
csChFnd80/05071910182D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6326    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    4.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    2.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    4.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    6.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    6.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  9 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
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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> (268)
1734

>  <Formula> (268)
C16H12O5

>  <MolWeight> (268)
284.26348

>  <Cat> (268)
S4743

>  <Name> (268)
Wogonin

>  <Synonyms> (268)
Vogonin

>  <Target> (268)
CDK

>  <Form> (268)
Free Base

>  <CAS> (268)
632-85-9

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

$$$$
S4753  Ganoderic acid A.cdx
csChFnd80/05071910182D

 37 40  0  0  0  0  0  0  0  0999 V2000
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    6.0590    2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    3.6697    4.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4204    6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3847    5.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7458    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9878    4.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    5.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591    1.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7098    5.2966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3130    3.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0705    5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4672    6.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0344    4.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 17 21  1  1  0  0  0
 17 22  1  6  0  0  0
 10 23  1  1  0  0  0
  1 24  1  6  0  0  0
  3 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 11 30  2  0  0  0  0
  4 31  1  6  0  0  0
  6 32  1  1  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (269)
1744

>  <Formula> (269)
C30H44O7

>  <MolWeight> (269)
516.66616

>  <Cat> (269)
S4753

>  <Name> (269)
Ganoderic acid A

>  <Synonyms> (269)
N/A

>  <Target> (269)
others

>  <Form> (269)
free base

>  <CAS> (269)
81907-62-2

>  <URL> (269)
http://www.selleckchem.com/products/ganoderic-acid-a.html

$$$$
Stavudine.cdx
csChFnd80/05071910182D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.1480    3.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    4.1918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0251    5.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    5.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0939    4.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4840    4.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3134    5.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    3.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    3.5119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    5.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (270)
1745

>  <Formula> (270)
C10H12N2O4

>  <MolWeight> (270)
224.21328

>  <Cat> (270)
S1398

>  <Name> (270)
Stavudine

>  <Synonyms> (270)
BMY-27857, Sanilvudine, NSC 163661

>  <Target> (270)
Reverse Transcriptase

>  <Form> (270)
free base

>  <CAS> (270)
3056-17-5

>  <URL> (270)
http://selleckchem.com/products/Stavudine.html

$$$$
S3608 Demethylzeylasteral.cdx
csChFnd80/05071910182D

 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
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    7.3572    9.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 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
  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  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> (271)
1747

>  <Formula> (271)
C29H36O6

>  <MolWeight> (271)
480.59254

>  <Cat> (271)
S3608

>  <Name> (271)
Demethylzeylasteral (T-96)

>  <Synonyms> (271)
N/A

>  <Target> (271)
UGT1A6,UGT2B7

>  <Form> (271)
free base

>  <CAS> (271)
107316-88-1

>  <URL> (271)
http://www.selleckchem.com/products/demethylzeylasteral-t-96.html

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/05071910182D

 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
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   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
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 33 38  1  0  0  0  0
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M  END
>  <Mol_ID> (272)
1749

>  <Formula> (272)
C37H42Cl2N2O6

>  <MolWeight> (272)
681.64518

>  <Cat> (272)
S3609

>  <Name> (272)
Berbamine (dihydrochloride)

>  <Synonyms> (272)
N/A

>  <Target> (272)
NF-¦ÊB,bcr/abl

>  <Form> (272)
dihydrochloride

>  <CAS> (272)
6078-17-7

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

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/05071910182D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.9118    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1346    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3366    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501    2.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
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M  END
>  <Mol_ID> (273)
1750

>  <Formula> (273)
C18H16O8

>  <MolWeight> (273)
360.31484

>  <Cat> (273)
S3612

>  <Name> (273)
Rosmarinic acid

>  <Synonyms> (273)
Rosemary acid

>  <Target> (273)
IKK ¦Â

>  <Form> (273)
free base

>  <CAS> (273)
20283-92-5

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

$$$$
S3698 Nortriptyline (hydrochloride).cdx
csChFnd80/05071910182D

 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
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   10.1411    2.0332    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
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  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
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 10 13  1  0  0  0  0
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 14 18  2  0  0  0  0
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 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (274)
1758

>  <Formula> (274)
C19H22ClN

>  <MolWeight> (274)
299.83768

>  <Cat> (274)
S3698

>  <Name> (274)
Nortriptyline hydrochloride

>  <Synonyms> (274)
ELF-101 hydrochloride, EN-7048 hydrochloride, Desmethylamitriptyline hydrochloride

>  <Target> (274)
Kv channels

>  <Form> (274)
hydrochloride

>  <CAS> (274)
894-71-3

>  <URL> (274)
http://www.selleckchem.com/products/nortriptyline-hydrochloride.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/05071910182D

 70 77  0  0  0  0  0  0  0  0999 V2000
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   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
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   13.0965   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611   16.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   12.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3940   12.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2955   14.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (275)
1764

>  <Formula> (275)
C48H78O19

>  <MolWeight> (275)
959.12152

>  <Cat> (275)
S3616

>  <Name> (275)
Asiaticoside

>  <Synonyms> (275)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (275)
Others

>  <Form> (275)
free base

>  <CAS> (275)
16830-15-2

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

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/05071910182D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (276)
1765

>  <Formula> (276)
C30H52O4

>  <MolWeight> (276)
476.73148

>  <Cat> (276)
S3617

>  <Name> (276)
(20S)-Protopanaxatriol

>  <Synonyms> (276)
g-PPT, 20(S)-APPT

>  <Target> (276)
GR,ER

>  <Form> (276)
free base

>  <CAS> (276)
34080-08-5

>  <URL> (276)
http://www.selleckchem.com/products/20s-protopanaxatriol.html

$$$$
S3622 Diammonium Glycyrrhizinate.cdx
csChFnd80/05071910182D

 65 69  0  0  0  0  0  0  0  0999 V2000
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 31  2  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
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 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (277)
1768

>  <Formula> (277)
C42H68N2O16

>  <MolWeight> (277)
856.99312

>  <Cat> (277)
S3622

>  <Name> (277)
Diammonium Glycyrrhizinate

>  <Synonyms> (277)
N/A

>  <Target> (277)
Others

>  <Form> (277)
ammonium salt 

>  <CAS> (277)
79165-06-3

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

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/05071910182D

 19 21  0  0  0  0  0  0  0  0999 V2000
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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
 12 16  2  0  0  0  0
  4 17  2  0  0  0  0
 13 18  1  6  0  0  0
  9 19  1  6  0  0  0
M  END
>  <Mol_ID> (278)
1771

>  <Formula> (278)
C15H18O2

>  <MolWeight> (278)
230.30222

>  <Cat> (278)
S3615

>  <Name> (278)
Dehydrocostus Lactone

>  <Synonyms> (278)
N/A

>  <Target> (278)
 IKK¦Â

>  <Form> (278)
free base

>  <CAS> (278)
477-43-0

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

$$$$
S3626 Sesamol.cdx
csChFnd80/05071910182D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.6251    0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535    0.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    2.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (279)
1778

>  <Formula> (279)
C7H6O3

>  <MolWeight> (279)
138.12074

>  <Cat> (279)
S3626

>  <Name> (279)
Sesamol

>  <Synonyms> (279)
1,3-Benzodioxol-5-ol, 3,4-Methylenedioxyphenol

>  <Target> (279)
Others

>  <Form> (279)
free base

>  <CAS> (279)
533-31-3

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

$$$$
S3675 Umbelliferone.cdx
csChFnd80/05071910182D

 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> (280)
1786

>  <Formula> (280)
C9H6O3

>  <MolWeight> (280)
162.14214

>  <Cat> (280)
S3675

>  <Name> (280)
Umbelliferone

>  <Synonyms> (280)
7-hydroxycoumarin, hydrangine, skimmetine, beta-umbelliferone

>  <Target> (280)
Others

>  <Form> (280)
free base

>  <CAS> (280)
93-35-6

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

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/05071910182D

  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> (281)
1790

>  <Formula> (281)
C3H5NO4

>  <MolWeight> (281)
119.0761

>  <Cat> (281)
S3652

>  <Name> (281)
3-Nitropropionic acid

>  <Synonyms> (281)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (281)
mitochondrial respiratory Complex II succin

>  <Form> (281)
free base

>  <CAS> (281)
504-88-1

>  <URL> (281)
http://www.selleckchem.com/products/3-nitropropionic-acid.html

$$$$
S3665 Trolox.cdx
csChFnd80/05071910182D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6386    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    2.1069    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2164    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444    2.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3464    1.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208    3.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (282)
1795

>  <Formula> (282)
C14H18O4

>  <MolWeight> (282)
250.29032

>  <Cat> (282)
S3665

>  <Name> (282)
Trolox

>  <Synonyms> (282)
N/A

>  <Target> (282)
Vitamin

>  <Form> (282)
free base

>  <CAS> (282)
53188-07-1

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

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/05071910182D

 38 41  0  0  0  0  0  0  0  0999 V2000
    7.3740    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539    2.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3740    4.9040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7061    3.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539    1.4205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7061    5.3285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1362    5.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450    6.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    2.8115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9278    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152    0.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1660    6.6489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7077    1.4029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4993    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5334    6.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2581    7.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    2.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4411    5.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    1.4205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8087    6.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2448    7.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7281    5.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3252    8.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7438    9.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8302   10.8281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8675   11.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8811   11.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7810    9.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976    2.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539    4.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    2.0985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 35  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 36  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 37  1  6  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  1  0  0  0  0
  7 10  1  1  0  0  0
  8 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 13 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 38  1  1  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (283)
1877

>  <Formula> (283)
C26H45NO6S

>  <MolWeight> (283)
499.7036

>  <Cat> (283)
S3654

>  <Name> (283)
Tauroursodeoxycholic Acid

>  <Synonyms> (283)
N/A

>  <Target> (283)
Others

>  <Form> (283)
free base

>  <CAS> (283)
14605-22-2

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

$$$$
S3938 Bisdemethoxycurcumin.cdx
csChFnd80/05071910182D

 23 24  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    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  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
  5 10  2  0  0  0  0
  2 11  2  0  0  0  0
  8 12  1  0  0  0  0
  1  2  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 13 22  2  0  0  0  0
 19 23  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (284)
1878

>  <Formula> (284)
C19H16O4

>  <MolWeight> (284)
308.32794

>  <Cat> (284)
S3938

>  <Name> (284)
Bisdemethoxycurcumin

>  <Synonyms> (284)
N/A

>  <Target> (284)
Others

>  <Form> (284)
free base

>  <CAS> (284)
33171-05-0

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

$$$$
S3942 Cardamonin.cdx
csChFnd80/05071910182D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (285)
1882

>  <Formula> (285)
C16H14O4

>  <MolWeight> (285)
270.27996

>  <Cat> (285)
S3867

>  <Name> (285)
Cardamoni

>  <Synonyms> (285)
Alpinetin chalcone, cardamomin

>  <Target> (285)
NF-¦ÊB,Calcium Channel

>  <Form> (285)
free base

>  <CAS> (285)
 19309-14-9

$$$$
S3956 Tetramethylpyrazine.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (286)
1888

>  <Formula> (286)
C8H12N2

>  <MolWeight> (286)
136.19428

>  <Cat> (286)
S3956

>  <Name> (286)
Tetramethylpyrazine

>  <Synonyms> (286)
ligustrazine

>  <Target> (286)
PDE

>  <Form> (286)
free base

>  <CAS> (286)
1124-11-4

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

$$$$
S3815 Mogroside V.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (287)
1893

>  <Formula> (287)
C60H102O29

>  <MolWeight> (287)
1287.43448

>  <Cat> (287)
S3815

>  <Name> (287)
Mogroside V

>  <Synonyms> (287)
N/A

>  <Target> (287)
Others

>  <Form> (287)
free base

>  <CAS> (287)
88901-36-4

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

$$$$
S3833 Amentoflavone.cdx
csChFnd80/05071910182D

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   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 25 32  2  0  0  0  0
 32 33  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 34 40  2  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <Mol_ID> (288)
1905

>  <Formula> (288)
C30H18O10

>  <MolWeight> (288)
538.45792

>  <Cat> (288)
S3833

>  <Name> (288)
Amentoflavone

>  <Synonyms> (288)
Didemethyl Ginkgetin

>  <Target> (288)
Others

>  <Form> (288)
free base

>  <CAS> (288)
1617-53-4

>  <URL> (288)
http://www.selleckchem.com/products/amentoflavone.html

$$$$
S3835 Loganin.cdx
csChFnd80/05071910182D

 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> (289)
1907

>  <Formula> (289)
C17H26O10

>  <MolWeight> (289)
390.38234

>  <Cat> (289)
S3835

>  <Name> (289)
Loganin

>  <Synonyms> (289)
Loganoside

>  <Target> (289)
AChE,BACE1,BChE

>  <Form> (289)
free base

>  <CAS> (289)
18524-94-2

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

$$$$
S3838 Carnosic acid.cdx
csChFnd80/05071910182D

 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> (290)
1909

>  <Formula> (290)
C20H28O4

>  <MolWeight> (290)
332.43392

>  <Cat> (290)
S3838

>  <Name> (290)
Carnosic acid

>  <Synonyms> (290)
salvin

>  <Target> (290)
Others

>  <Form> (290)
free base

>  <CAS> (290)
639426

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

$$$$
S3840 Baohuoside I.cdx
csChFnd80/05071910182D

 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> (291)
1910

>  <Formula> (291)
C27H30O10

>  <MolWeight> (291)
514.5211

>  <Cat> (291)
S3840

>  <Name> (291)
Baohuoside I

>  <Synonyms> (291)
Icariside II

>  <Target> (291)
ROS

>  <CAS> (291)
113558-15-9

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

$$$$
S3841 Eleutheroside B.cdx
csChFnd80/05071910182D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0606    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4855    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.1062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6979    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    4.9065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2159    2.8033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    0.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9104    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4221    6.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1228    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    7.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3352    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  6  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  6  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (292)
1911

>  <Formula> (292)
C17H24O9

>  <MolWeight> (292)
372.36706

>  <Cat> (292)
S3841

>  <Name> (292)
Eleutheroside B

>  <Synonyms> (292)
syringin, Syringoside, Lilacin

>  <Target> (292)
Others

>  <Form> (292)
free base

>  <CAS> (292)
118-34-3

>  <URL> (292)
http://www.selleckchem.com/products/eleutheroside-b.html

$$$$
S3766 Tanshinone IIA sulfonate (sodium).cdx
csChFnd80/05071910182D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0606    5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155    4.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6155    4.5793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918    5.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    5.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    5.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0155    4.5803    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6145    5.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    3.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    7.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    5.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235    7.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    3.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3471    4.6019    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  2  5  2  0  0  0  0
  4  2  1  0  0  0  0
  2  9  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  4  2  0  0  0  0
 18  4  2  0  0  0  0
 21  5  1  0  0  0  0
  8  6  1  0  0  0  0
 19  6  2  0  0  0  0
  7  8  1  0  0  0  0
 11  7  1  0  0  0  0
  7 10  2  0  0  0  0
 20  8  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  2  0  0  0  0
 22 11  1  0  0  0  0
 15 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 13  2  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
 15 23  1  0  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (293)
1916

>  <Formula> (293)
C19H17NaO6S

>  <MolWeight> (293)
396.38945

>  <Cat> (293)
S3766

>  <Name> (293)
Tanshinone IIA sulfonate (sodium)

>  <Synonyms> (293)
N/A

>  <Target> (293)
CYP3A4

>  <Form> (293)
sodium salt

>  <CAS> (293)
69659-80-9

>  <URL> (293)
http://www.selleckchem.com/products/tanshinone-iia-sulfonate-sodium.html

$$$$
S3775 Ligustrazine hydrochloride.cdx
csChFnd80/05071910182D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6387    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    2.8209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2373    1.3237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (294)
1921

>  <Formula> (294)
C8H13ClN2

>  <MolWeight> (294)
172.65522

>  <Cat> (294)
S3775

>  <Name> (294)
Ligustrazine hydrochloride

>  <Synonyms> (294)
Tetramethylpyrazine HCl, Tetrapyrazine HCl

>  <Target> (294)
Immunology & Inflammation

>  <Form> (294)
hydrochloride

>  <CAS> (294)
76494-51-4

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

$$$$
S3759 Norcantharidin.cdx
csChFnd80/05071910182D

 12 14  0  0  0  0  0  0  0  0999 V2000
    0.2182    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    1.4028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5609    1.7635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5640    3.1635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.2213    1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.8028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168    2.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040    4.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
M  END
>  <Mol_ID> (295)
1923

>  <Formula> (295)
C8H8O4

>  <MolWeight> (295)
168.14672

>  <Cat> (295)
S3759

>  <Name> (295)
Norcantharidin

>  <Synonyms> (295)
Endothall anhydride

>  <Target> (295)
c-Met,EGFR

>  <Form> (295)
free base

>  <CAS> (295)
29745-04-8

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

$$$$
S3914 ¦Á-Hederin.cdx
csChFnd80/05071910182D

 56 62  0  0  0  0  0  0  0  0999 V2000
   13.4188    7.4883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6397    8.1546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2378    8.1965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3942    6.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4669    8.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6633    9.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8525    7.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6370    6.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0407    7.5298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2614    9.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1891    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9009   10.2191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4672   10.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0969    8.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0161    6.1235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8361    8.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0641    8.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1205    9.4629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9252   11.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7874    5.4496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6151    7.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3423   10.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2930    8.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1700   12.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5906    6.1658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0866    4.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4536    4.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3665   11.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4538    9.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2428    7.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8709   13.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4802   13.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3458    5.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9111    5.5944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2154    7.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7364    6.3341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0210    8.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    3.4988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7555    7.7137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5256    5.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    2.0986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4231    4.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448    8.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    1.3986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8474    1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    3.4990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2113    2.0986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9916    4.7170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6984   10.9416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 54  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  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
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 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
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 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
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 20 27  1  1  0  0  0
 21 25  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  2  0  0  0  0
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 24 32  1  0  0  0  0
 24 28  1  0  0  0  0
 25 33  1  1  0  0  0
 26 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  1  0  0  0
 36 38  1  6  0  0  0
 36 39  1  0  0  0  0
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 39 42  1  0  0  0  0
 39 43  1  1  0  0  0
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 41 44  1  0  0  0  0
 41 45  1  1  0  0  0
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 44 48  1  6  0  0  0
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 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> (296)
1924

>  <Formula> (296)
C41H66O12

>  <MolWeight> (296)
750.95554

>  <Cat> (296)
S3914

>  <Name> (296)
¦Á-Hederin

>  <Synonyms> (296)
N/A

>  <Target> (296)
Others

>  <Form> (296)
free base

>  <CAS> (296)
27013-91-8

>  <URL> (296)
http://www.selleckchem.com/products/alpha-hederin.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/05071910182D

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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> (297)
1925

>  <Formula> (297)
C19H24ClNO4

>  <MolWeight> (297)
365.85116

>  <Cat> (297)
S3758

>  <Name> (297)
Sinomenine hydrochloride

>  <Synonyms> (297)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (297)
Immunology & Inflammation

>  <Form> (297)
hydrochloride

>  <CAS> (297)
6080-33-7

>  <URL> (297)
http://www.selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3786 Glabridin.cdx
csChFnd80/05071910182D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (298)
1932

>  <Formula> (298)
C20H20O4

>  <MolWeight> (298)
324.3704

>  <Cat> (298)
S3786

>  <Name> (298)
Glabridin

>  <Synonyms> (298)
Q-100692, KB-289522, LS-176045

>  <Target> (298)
PPAR¦Ã,¦Á1¦Â2¦Ã2,¦Á1¦Â3¦Ã2,¦Á1¦Â2,¦Á1¦Â1¦Ã2

>  <Form> (298)
free base

>  <CAS> (298)
59870-68-7

>  <URL> (298)
http://www.selleckchem.com/products/glabridin.html

$$$$
S3932 Astilbin.cdx
csChFnd80/05071910182D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    6.0942    4.9251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.3308    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3308    8.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (299)
1940

>  <Formula> (299)
C21H22O11

>  <MolWeight> (299)
450.39278

>  <Cat> (299)
S3932

>  <Name> (299)
Astilbin

>  <Synonyms> (299)
Isoastilbin, Neoastilbin, Neoisoastilbin, Taxifolin 3-O-rhamnoside, Taxifolin 3-rhamnoside

>  <Target> (299)
Immunology & Inflammation related

>  <Form> (299)
free base

>  <CAS> (299)
29838-67-3

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

$$$$
S3837 Echinocystic acid.cdx
csChFnd80/05071910182D

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   10.9925    7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (300)
1945

>  <Formula> (300)
C30H48O4

>  <MolWeight> (300)
472.69972

>  <Cat> (300)
S3837

>  <Name> (300)
Echinocystic acid

>  <Synonyms> (300)
N/A

>  <Target> (300)
Immunology & Inflammation

>  <Form> (300)
free base

>  <CAS> (300)
510-30-5

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

$$$$
S3885 Pyrogallol.cdx
csChFnd80/05071910182D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4213    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (301)
1957

>  <Formula> (301)
C6H6O3

>  <MolWeight> (301)
126.11004

>  <Cat> (301)
S3885

>  <Name> (301)
Pyrogallol

>  <Synonyms> (301)
1,2,3-trihydroxybenzene

>  <Target> (301)
ROS

>  <Form> (301)
free base

>  <CAS> (301)
87-66-1

>  <URL> (301)
http://www.selleckchem.com/products/pyrogallol.html

$$$$
S3881 Scopoletin.cdx
csChFnd80/05071910182D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8567    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    2.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    0.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810    0.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.7913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    0.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4938    0.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (302)
1969

>  <Formula> (302)
C10H8O4

>  <MolWeight> (302)
192.16812

>  <Cat> (302)
S3881

>  <Name> (302)
Scopoletin

>  <Synonyms> (302)
Esculetin 6-methyl ether, Gelseminic acid, 6-Methylesculetin, Chrysatropic acid

>  <Target> (302)
Immunology & Inflammation related

>  <Form> (302)
free base

>  <CAS> (302)
92-61-5

>  <URL> (302)
http://www.selleckchem.com/products/scopoletin.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/05071910182D

 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> (303)
1975

>  <Formula> (303)
C24H26O6

>  <MolWeight> (303)
410.45964

>  <Cat> (303)
S3804

>  <Name> (303)
Alpha-Mangostin

>  <Synonyms> (303)
N/A

>  <Target> (303)
Others

>  <Form> (303)
free base

>  <CAS> (303)
1551491

>  <URL> (303)
http://www.selleckchem.com/products/alpha-mangostin.html

$$$$
S3808 Mangiferin.cdx
csChFnd80/05071910182D

 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> (304)
1977

>  <Formula> (304)
C19H18O11

>  <MolWeight> (304)
422.33962

>  <Cat> (304)
S3808

>  <Name> (304)
Mangiferin

>  <Synonyms> (304)
Alpizarin, Chinomin, Hedysarid

>  <Target> (304)
Others

>  <Form> (304)
free base

>  <CAS> (304)
4773-96-0

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

$$$$
S3916 Macranthoidin B.cdx
csChFnd80/05071910182D

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
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   33.5363   12.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   35.9611   12.9249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   35.9611   14.3249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (305)
1981

>  <Formula> (305)
C65H106O32

>  <MolWeight> (305)
1399.51794

>  <Cat> (305)
S3916

>  <Name> (305)
Macranthoidin B

>  <Synonyms> (305)
 Macranthoiside I

>  <Target> (305)
Others

>  <Form> (305)
free base

>  <CAS> (305)
136849-88-2

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

$$$$
S3909 Catalpol.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (306)
2011

>  <Formula> (306)
C15H22O10

>  <MolWeight> (306)
362.32918

>  <Cat> (306)
S3909

>  <Name> (306)
Catalpol

>  <Synonyms> (306)
Catalpol, catalpinoside, Digitalis purpurea L

>  <Target> (306)
Others

>  <Form> (306)
free base

>  <CAS> (306)
2415-24-9

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

$$$$
S3923 Ginsenoside Rg1.cdx
csChFnd80/05071910182D

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  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 42  1  6  0  0  0
  9 17  1  0  0  0  0
 11 18  1  1  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 43  1  1  0  0  0
 13 20  1  0  0  0  0
 15 44  1  6  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  1  1  0  0  0
 21 25  1  1  0  0  0
 24 26  1  1  0  0  0
 24 27  1  0  0  0  0
 24 59  1  0  0  0  0
 28 26  1  1  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  6  0  0  0
 32 56  2  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  1  0  0  0
 34 38  1  1  0  0  0
 34 36  1  0  0  0  0
 36 39  1  6  0  0  0
 37 40  1  0  0  0  0
 45 44  1  1  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  6  0  0  0
 48 51  1  0  0  0  0
 48 52  1  1  0  0  0
 49 53  1  1  0  0  0
 49 51  1  0  0  0  0
 51 54  1  6  0  0  0
 52 55  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END
>  <Mol_ID> (307)
2014

>  <Formula> (307)
C42H72O14

>  <MolWeight> (307)
801.01268

>  <Cat> (307)
S3923

>  <Name> (307)
Ginsenoside Rg1

>  <Synonyms> (307)
Ginsenoside A2, Panaxoside A, Panaxoside Rg1, Sanchinoside C1, Sanchinoside Rg1

>  <Target> (307)
Others

>  <Form> (307)
free base

>  <CAS> (307)
22427-39-0

>  <URL> (307)
http://www.selleckchem.com/products/ginsenoside-rg1.html

$$$$
S3865 Taurochenodeoxycholic acid.cdx
csChFnd80/05071910182D

 39 42  0  0  0  0  0  0  0  0999 V2000
    7.0113    3.5343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7919    2.8366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0113    4.9188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4707    3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    3.5343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7919    1.4261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2358    5.5853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7919    5.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9389    6.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4707    4.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429    2.8366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5829    4.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2358    6.8098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3429    1.4261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1080    3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    4.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4482    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0234    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080    0.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    2.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6607    6.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    1.4261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8731    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0855    6.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8731    8.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2980    7.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5104    6.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7228    7.5098    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4228    6.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9353    8.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0228    8.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784    2.2166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    4.2575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    2.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5928    5.9489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0096    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 34  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 36  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 20  1  0  0  0  0
 15 37  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
  7 38  1  6  0  0  0
  6 39  1  6  0  0  0
M  END
>  <Mol_ID> (308)
2020

>  <Formula> (308)
C26H45NO6S

>  <MolWeight> (308)
499.7036

>  <Cat> (308)
S3865

>  <Name> (308)
Taurochenodeoxycholic acid

>  <Synonyms> (308)
Taurochenodeoxycholate, TCDCA, 12-Deoxycholyltaurine, Chenodeoxycholyltaurine, Chenyltaurine

>  <Target> (308)
Others

>  <Form> (308)
free base

>  <CAS> (308)
516-35-8

>  <URL> (308)
http://www.selleckchem.com/products/taurochenodeoxycholic-acid.html

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/05071910182D

 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> (309)
2023

>  <Formula> (309)
C8H8O4

>  <MolWeight> (309)
168.14672

>  <Cat> (309)
S3869

>  <Name> (309)
Methyl protocatechuate

>  <Synonyms> (309)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester

>  <Target> (309)
Others

>  <Form> (309)
free base

>  <CAS> (309)
2150-43-8

>  <URL> (309)
http://www.selleckchem.com/products/methyl-protocatechuate.html

$$$$
S3854 Tetrahydropalmatine hydrochloride.cdx
csChFnd80/05071910182D

 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> (310)
2028

>  <Formula> (310)
C21H26ClNO4

>  <MolWeight> (310)
391.88844

>  <Cat> (310)
S3854

>  <Name> (310)
Tetrahydropalmatine hydrochloride

>  <Synonyms> (310)
Gindarine hydrochloride, 1-Tetrahydropalmitine HCl

>  <Target> (310)
Others

>  <Form> (310)
hydrochloride

>  <CAS> (310)
6024-85-7

>  <URL> (310)
http://www.selleckchem.com/products/tetrahydropalmatine-hydrochloride.html

$$$$
S3859 Vanillyl Alcohol.cdx
csChFnd80/05071910182D

 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> (311)
2033

>  <Formula> (311)
C8H10O3

>  <MolWeight> (311)
154.1632

>  <Cat> (311)
S3859

>  <Name> (311)
Vanillyl Alcohol

>  <Synonyms> (311)
4-Hydroxy-3-methoxybenzyl alcohol, Vanillin alcohol, Vanillic alcohol

>  <Target> (311)
Others

>  <Form> (311)
free base

>  <CAS> (311)
498-00-0

>  <URL> (311)
http://www.selleckchem.com/products/vanillyl-alcohol.html

$$$$
S3902 Ursonic acid.cdx
csChFnd80/05071910182D

 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> (312)
2041

>  <Formula> (312)
C30H46O3

>  <MolWeight> (312)
454.68444

>  <Cat> (312)
S3902

>  <Name> (312)
Ursonic acid

>  <Synonyms> (312)
Prunol, Malol, beta-Ursolic acid, NSC4060, CCRIS 7123, TOS-BB-0966

>  <Target> (312)
Others

>  <Form> (312)
free base

>  <CAS> (312)
6246-46-4

>  <URL> (312)
http://www.selleckchem.com/products/ursonic-acid.html

$$$$
S4779 Menadiol Diacetate.cdx
csChFnd80/05071910182D

 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> (313)
2054

>  <Formula> (313)
C15H14O4

>  <MolWeight> (313)
258.26926

>  <Cat> (313)
S4779

>  <Name> (313)
Menadiol Diacetate

>  <Synonyms> (313)
Vitamin K4, Acetomenaphthone, Kapilin

>  <Target> (313)
Others

>  <Form> (313)
free base

>  <CAS> (313)
573-20-6

>  <URL> (313)
http://www.selleckchem.com/products/menadiol-diacetate.html

$$$$
S4781 Xanthoxyline.cdx
csChFnd80/05071910182D

 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> (314)
2056

>  <Formula> (314)
C10H12O4

>  <MolWeight> (314)
196.19988

>  <Cat> (314)
S4781

>  <Name> (314)
Xanthoxyline

>  <Synonyms> (314)
Brevifolin

>  <Target> (314)
Others

>  <Form> (314)
free base

>  <CAS> (314)
90-24-4

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

$$$$
S4783 Benzyl isothiocyanate.cdx
csChFnd80/05071910182D

 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> (315)
2058

>  <Formula> (315)
C8H7NS

>  <MolWeight> (315)
149.21288

>  <Cat> (315)
S4783

>  <Name> (315)
Benzyl isothiocyanate

>  <Synonyms> (315)
Benzyl isothiocyanate, Benzoylthiocarbimide, Isothiocyanic Acid Benzoyl Ester

>  <Target> (315)
Others

>  <Form> (315)
free base

>  <CAS> (315)
622-78-6

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

$$$$
S4774 Xanthurenic Acid.cdx
csChFnd80/05071910182D

 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> (316)
2066

>  <Formula> (316)
C10H7NO4

>  <MolWeight> (316)
205.16688

>  <Cat> (316)
S4774

>  <Name> (316)
Xanthurenic Acid

>  <Synonyms> (316)
xanthurenate; 8-Hydroxykynurenic acid; 4,8-Dihydroxyquinaldic acid

>  <Target> (316)
mGlu2,mGlu3

>  <Form> (316)
free base

>  <CAS> (316)
59-00-7

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

$$$$
S3967 Flavone.cdx
csChFnd80/05071910182D

 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> (317)
2090

>  <Formula> (317)
C15H10O2

>  <MolWeight> (317)
222.2387

>  <Cat> (317)
S3967

>  <Name> (317)
Flavone

>  <Synonyms> (317)
 2-Phenylchromone, 2-Phenyl-4-chromone, 2-Phenyl-4-benzopyron

>  <Target> (317)
Others

>  <Form> (317)
free base

>  <CAS> (317)
525-82-6

>  <URL> (317)
http://www.selleckchem.com/products/flavone.html

$$$$
S3843 Madecassoside.cdx
csChFnd80/05071910182D

 71 78  0  0  0  0  0  0  0  0999 V2000
    9.6787   16.8703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4117   17.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6787   15.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7807   16.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8378   17.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   16.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117   18.9719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4117   14.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7302   14.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359   16.6590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8378   18.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   15.4482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0577   17.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787   19.6574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3087   19.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9419   14.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0577   14.7739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4072   14.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571   16.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787   21.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9419   12.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1526   14.7113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8571   15.4482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0577   13.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1197   16.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1601   11.9054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3673   14.0100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1526   16.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520   14.7739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8571   12.6355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.1633    6.3116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3787    8.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9467    5.6092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5170    5.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3780    5.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16  9  1  1  0  0  0
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M  END
>  <Mol_ID> (318)
2129

>  <Formula> (318)
C48H78O20

>  <MolWeight> (318)
975.12092

>  <Cat> (318)
S3843

>  <Name> (318)
Madecassoside

>  <Synonyms> (318)
Asiaticoside A

>  <Target> (318)
Others

>  <Form> (318)
free base
free base
free bas

>  <CAS> (318)
34540-22-2

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

$$$$
S4990 TBHQ.cdx
csChFnd80/05071910182D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8386    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    3.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    3.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    3.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (319)
2135

>  <Formula> (319)
C10H14O2

>  <MolWeight> (319)
166.21696

>  <Cat> (319)
S4990

>  <Name> (319)
TBHQ

>  <Synonyms> (319)
Tert-butylhydroquinone

>  <Target> (319)
Nrf2

>  <Form> (319)
free base

>  <CAS> (319)
1948-33-0

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

$$$$
S4881 Calcium Dobesilate.cdx
csChFnd80/05071910182D

 13 12  0  0  0  0  0  0  0  0999 V2000
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    2.4299    2.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    4.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8312    4.2391    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    3.6347    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    2.8343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0037    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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  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
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 10 11  2  0  0  0  0
A   13
?0.5Ca2+?
M  END
>  <Mol_ID> (320)
2162

>  <Formula> (320)
C6H5O5RS-

>  <MolWeight> (320)
189.1659

>  <Cat> (320)
S4881

>  <Name> (320)
Calcium Dobesilate

>  <Synonyms> (320)
calcium dihydroxy-2,5-benzenesulfonate

>  <Target> (320)
Others

>  <CAS> (320)
20123-80-2

>  <URL> (320)
http://selleckchem.com/products/calcium-dobesilate.html

$$$$
S3832 Euphorbiasteroid.cdx
csChFnd80/05071910182D

 43 47  0  0  0  0  0  0  0  0999 V2000
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   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
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   10.0746    7.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0636    5.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 10  1  1  0  0  0  0
 13  1  1  0  0  0  0
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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
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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> (321)
2170

>  <Formula> (321)
C32H40O8

>  <MolWeight> (321)
552.6552

>  <Cat> (321)
S3832

>  <Name> (321)
Euphorbiasteroid

>  <Synonyms> (321)
Euphorbia factor L1

>  <Target> (321)
Others

>  <Form> (321)
free base

>  <CAS> (321)
28649-59-4

>  <URL> (321)
http://selleckchem.com/products/euphorbiasteroid.html

$$$$
S4975 Fimasartan.cdx
csChFnd80/05071910182D

 36 39  0  0  0  0  0  0  0  0999 V2000
    9.7115    3.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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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
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M  END
>  <Mol_ID> (322)
2207

>  <Formula> (322)
C27H31N7OS

>  <MolWeight> (322)
501.64634

>  <Cat> (322)
S4975

>  <Name> (322)
Fimasartan

>  <Synonyms> (322)
Kanarb

>  <Target> (322)
RAAS

>  <Form> (322)
free base

>  <CAS> (322)
247257-48-3

>  <URL> (322)
http://selleckchem.com/products/fimasartan.html

$$$$
S3882 Brassinolide.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (323)
2224

>  <Formula> (323)
C28H48O6

>  <MolWeight> (323)
480.67712

>  <Cat> (323)
S3882

>  <Name> (323)
Brassinolide

>  <Synonyms> (323)
N/A

>  <Target> (323)
Others

>  <Form> (323)
free base

>  <CAS> (323)
72962-43-7

>  <URL> (323)
http://selleckchem.com/products/brassinolide.html

$$$$
GW 5074.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (324)
2234

>  <Formula> (324)
C15H8Br2INO2

>  <MolWeight> (324)
520.94199

>  <Cat> (324)
S2872

>  <Name> (324)
GW5074

>  <Synonyms> (324)
N/A

>  <Target> (324)
Raf

>  <Form> (324)
free base

>  <CAS> (324)
220904-83-6

>  <URL> (324)
http://selleckchem.com/products/gw5074.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (325)
2242

>  <Formula> (325)
C15H14O6

>  <MolWeight> (325)
290.26806

>  <Cat> (325)
S4722

>  <Name> (325)
(+)-Catechin

>  <Synonyms> (325)
Cianidanol, Catechinic acid, Catechuic acid

>  <Target> (325)
Others

>  <Form> (325)
Free Base

>  <CAS> (325)
154-23-4

>  <URL> (325)
http://www.selleckchem.com/products/catechin.html

$$$$
untitled.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (326)
2247

>  <Formula> (326)
C22H24BrFN4O2

>  <MolWeight> (326)
475.3539632

>  <Cat> (326)
S1046

>  <Name> (326)
Vandetanib (ZD6474)

>  <Synonyms> (326)
N/A

>  <Target> (326)
VEGFR

>  <Form> (326)
Free Base

>  <CAS> (326)
443913-73-3

>  <URL> (326)
http://www.selleckchem.com/products/Vandetanib.html

$$$$
NU7026.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (327)
2256

>  <Formula> (327)
C17H15NO3

>  <MolWeight> (327)
281.3059

>  <Cat> (327)
S2893

>  <Name> (327)
NU7026

>  <Synonyms> (327)
N/A

>  <Target> (327)
DNA-PK

>  <Form> (327)
Free Base

>  <CAS> (327)
154447-35-5

>  <URL> (327)
http://www.selleckchem.com/products/nu7026.html

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (328)
2271

>  <Formula> (328)
C11H6F3NO2S

>  <MolWeight> (328)
273.2310496

>  <Cat> (328)
S8005

>  <Name> (328)
SMI-4a

>  <Synonyms> (328)
N/A

>  <Target> (328)
Pim

>  <Form> (328)
Free Base

>  <CAS> (328)
438190-29-5

>  <URL> (328)
http://www.selleckchem.com/products/smi-4a.html

$$$$
RGD peptide.cdx
csChFnd80/05071910182D

 24 23  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (329)
2274

>  <Formula> (329)
C12H22N6O6

>  <MolWeight> (329)
346.33968

>  <Cat> (329)
S8008

>  <Name> (329)
RGD (Arg-Gly-Asp) Peptides

>  <Synonyms> (329)
Arginine-Glycine-Aspartic Acid

>  <Target> (329)
Integrase

>  <Form> (329)
Free Base

>  <CAS> (329)
99896-85-2

>  <URL> (329)
http://www.selleckchem.com/products/rgd-arg-gly-asp-peptides.html

$$$$
ACY-1215.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (330)
2276

>  <Formula> (330)
C24H27N5O3

>  <MolWeight> (330)
433.50288

>  <Cat> (330)
S8001

>  <Name> (330)
ACY-1215

>  <Synonyms> (330)
N/A

>  <Target> (330)
HDAC

>  <Form> (330)
Free Base

>  <CAS> (330)
1316214-52-4

>  <URL> (330)
http://www.selleckchem.com/products/rocilinostat-acy-1215.html

$$$$
PQ 401.cdx
csChFnd80/05071910182D

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IGF-1R

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196868-63-0

>  <URL> (331)
http://www.selleckchem.com/products/pq-401.html

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Tenovin-1

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N/A

>  <Target> (332)
p53

>  <Form> (332)
Free Base

>  <CAS> (332)
380315-80-0

>  <URL> (332)
http://www.selleckchem.com/products/tenovin-1.html

$$$$
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>  <Mol_ID> (333)
2292

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C24H38Cl3N7

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N/A

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Rac

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HCl

>  <CAS> (333)
1177865-17-6

>  <URL> (333)
http://www.selleckchem.com/products/nsc-23766.html

$$$$
Necrostatin-1.cdx
csChFnd80/05071910182D

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Necrostatin-1

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N/A

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TNF-alpha

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Free Base

>  <CAS> (334)
4311-88-0

>  <URL> (334)
http://www.selleckchem.com/products/necrostatin-1.html

$$$$
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N/A

>  <Target> (335)
Bcl-2

>  <Form> (335)
Free Base

>  <CAS> (335)
1257044-40-8

>  <URL> (335)
http://www.selleckchem.com/products/abt-199.html

$$$$
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csChFnd80/05071910182D

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>  <Name> (336)
Birinapant (TL32711)

>  <Synonyms> (336)
N/A

>  <Target> (336)
Caspase

>  <Form> (336)
Free Base

>  <CAS> (336)
1260251-31-7

>  <URL> (336)
http://www.selleckchem.com/products/birinapant-tl32711.html

$$$$
STATTIC.cdx
csChFnd80/05071910182D

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C8H5NO4S

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Stattic

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N/A

>  <Target> (337)
STAT

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Free Base

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19983-44-9

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

$$$$
Macitentan(ACT-064992).cdx
csChFnd80/05071910182D

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2320

>  <Formula> (338)
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>  <Cat> (338)
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Macitentan

>  <Synonyms> (338)
ACT-064992

>  <Target> (338)
Endothelin Receptor

>  <Form> (338)
Free Base

>  <CAS> (338)
441798-33-0

>  <URL> (338)
https://www.selleckchem.com/products/macitentan.html

$$$$
Embelin.cdx
csChFnd80/05071910182D

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294.38594

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>  <Name> (339)
Embelin

>  <Synonyms> (339)
Embelic Acid

>  <Target> (339)
IAP

>  <Form> (339)
Free Base

>  <CAS> (339)
550-24-3

>  <URL> (339)
https://www.selleckchem.com/products/embelin.html

$$$$
NVP-TAE684.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (340)
2327

>  <Formula> (340)
C30H40ClN7O3S

>  <MolWeight> (340)
614.2017

>  <Cat> (340)
S1108

>  <Name> (340)
TAE684 (NVP-TAE684)

>  <Synonyms> (340)
N/A 

>  <Target> (340)
ALK 

>  <Form> (340)
Free Base

>  <CAS> (340)
761439-42-3

>  <URL> (340)
http://www.selleckchem.com/products/NVP-TAE684.html

$$$$
untitled.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (341)
2330

>  <Formula> (341)
C21H16N6O2S2

>  <MolWeight> (341)
448.52074

>  <Cat> (341)
S1118

>  <Name> (341)
XL147 analogue

>  <Synonyms> (341)
SAR245408

>  <Target> (341)
PI3K 

>  <Form> (341)
Free Base

>  <CAS> (341)
956958-53-5

>  <URL> (341)
http://www.selleckchem.com/products/XL147.html

$$$$

csChFnd80/05071910182D

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>  <Mol_ID> (342)
2332

>  <Formula> (342)
C20H19N5Na2O6

>  <MolWeight> (342)
471.3743

>  <Cat> (342)
S1135

>  <Name> (342)
Pemetrexed

>  <Synonyms> (342)
LY-231514

>  <Target> (342)
DHFR, DNA/RNA Synthesis

>  <Form> (342)
Disodium salt

>  <CAS> (342)
150399-23-8

>  <URL> (342)
http://www.selleckchem.com/products/Pemetrexed-disodium.html

$$$$
S1037.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (343)
2339

>  <Formula> (343)
C25H52NO4P

>  <MolWeight> (343)
461.658441

>  <Cat> (343)
S1037

>  <Name> (343)
Perifosine (KRX-0401)

>  <Synonyms> (343)
NSC639966

>  <Target> (343)
Akt

>  <Form> (343)
Free Base

>  <CAS> (343)
157716-52-4

>  <URL> (343)
http://www.selleckchem.com/products/Perifosine.html

$$$$
Camptothecine.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (344)
2340

>  <Formula> (344)
C20H16N2O4

>  <MolWeight> (344)
348.35204

>  <Cat> (344)
S1288

>  <Name> (344)
Camptothecin

>  <Synonyms> (344)
N/A

>  <Target> (344)
Topoisomerase

>  <Form> (344)
Free Base

>  <CAS> (344)
2114454

>  <URL> (344)
http://www.selleckchem.com/products/Camptothecine.html

$$$$
bms-707035.cdx
csChFnd80/05071910182D

 24 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (345)
2351

>  <Formula> (345)
C18H11N3O2S

>  <MolWeight> (345)
333.36384

>  <Cat> (345)
S1360

>  <Name> (345)
GSK1059615

>  <Synonyms> (345)
N/A

>  <Target> (345)
PI3K, mTOR

>  <Form> (345)
Free Base

>  <CAS> (345)
958852-01-2

>  <URL> (345)
http://www.selleckchem.com/products/GSK1059615.html

$$$$
LY2228820.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (346)
2359

>  <Formula> (346)
C26H37FN6O6S2

>  <MolWeight> (346)
612.7369832

>  <Cat> (346)
S1494

>  <Name> (346)
LY2228820

>  <Synonyms> (346)
N/A

>  <Target> (346)
p38 MAPK

>  <Form> (346)
Dimesylate

>  <CAS> (346)
862507-23-1

>  <URL> (346)
http://www.selleckchem.com/products/LY2228820.html

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/05071910182D

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    2.4207    4.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    1.6226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6818    2.6630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9818    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    3.5843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1776    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0512    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9124    4.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5124    4.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    6.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5018    3.7917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7082    0.6890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0938    5.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3062    6.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8855    6.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0938    4.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (347)
2360

>  <Formula> (347)
C23H43N3O5

>  <MolWeight> (347)
441.60462

>  <Cat> (347)
S1506

>  <Name> (347)
Perindopril Erbumine (Aceon)

>  <Synonyms> (347)
Perindopril, Coversyl

>  <Target> (347)
RAAS

>  <Form> (347)
t-Butylamine

>  <CAS> (347)
107133-36-8

>  <URL> (347)
http://www.selleckchem.com/products/Perindopril-Erbumine(Aceon).html

$$$$
IRBESARTAN (irbesartan).cdx
csChFnd80/05071910182D

 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> (348)
2361

>  <Formula> (348)
C25H28N6O

>  <MolWeight> (348)
428.52942

>  <Cat> (348)
S1507

>  <Name> (348)
Irbesartan (Avapro)

>  <Synonyms> (348)
BMS-186295, SR-47436                                                                          

>  <Target> (348)
RAAS

>  <Form> (348)
Free Base

>  <CAS> (348)
138402-11-6

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

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/05071910182D

 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> (349)
2373

>  <Formula> (349)
C9H13N3O5

>  <MolWeight> (349)
243.21662

>  <Cat> (349)
S1648

>  <Name> (349)
Cytarabine

>  <Synonyms> (349)
N/A 

>  <Target> (349)
Others

>  <Form> (349)
Free Base

>  <CAS> (349)
147-94-4

>  <URL> (349)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
Sodium butyrate.cdx
csChFnd80/05071910182D

  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> (350)
2380

>  <Formula> (350)
C4H7NaO2

>  <MolWeight> (350)
110.08695

>  <Cat> (350)
S1999

>  <Name> (350)
Sodium butyrate

>  <Synonyms> (350)
Butyric acid sodium salt

>  <Target> (350)
HDAC

>  <Form> (350)
Sodium Salt

>  <CAS> (350)
156-54-7

>  <URL> (350)
http://www.selleckchem.com/products/Sodium-butyrate.html

$$$$
(-)-Huperzine A.cdx
csChFnd80/05071910182D

 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> (351)
2389

>  <Formula> (351)
C15H18N2O

>  <MolWeight> (351)
242.31622

>  <Cat> (351)
S2251

>  <Name> (351)
(-)-Huperzine A (HupA)

>  <Synonyms> (351)
N/A

>  <Target> (351)
AChR & GluR

>  <Form> (351)
Free Base

>  <CAS> (351)
102518-79-6

>  <URL> (351)
http://www.selleckchem.com/products/(-)-Huperzine-A.html

$$$$
Amiloride hydrochloride dihydrate.cdx
csChFnd80/05071910182D

 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> (352)
2409

>  <Formula> (352)
C6H13Cl2N7O3

>  <MolWeight> (352)
302.11852

>  <Cat> (352)
S2560 

>  <Name> (352)
Amiloride hydrochloride dihydrate

>  <Synonyms> (352)
MK-870

>  <Target> (352)
Sodium Channel

>  <Form> (352)
hydrochloride & dihydrate

>  <CAS> (352)
17440-83-4

>  <URL> (352)
http://www.selleckchem.com/products/amilorida.html

$$$$
Meclizine dihydrochloride.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (353)
2414

>  <Formula> (353)
C25H29Cl3N2

>  <MolWeight> (353)
463.87016

>  <Cat> (353)
S1986 

>  <Name> (353)
Meclizine dihydrochloride

>  <Synonyms> (353)
N/A

>  <Target> (353)
Others

>  <Form> (353)
Dihydrochloride

>  <CAS> (353)
1104-22-9

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

$$$$
Etidronate.cdx
csChFnd80/05071910182D

 11 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (354)
2425

>  <Formula> (354)
C2H8O7P2

>  <MolWeight> (354)
206.028242

>  <Cat> (354)
S1857

>  <Name> (354)
Etidronate (Didronel)

>  <Synonyms> (354)
N/A 

>  <Target> (354)
phosphatase

>  <Form> (354)
Free Base

>  <CAS> (354)
2809-21-4

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

$$$$
CCT137690.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (355)
2428

>  <Formula> (355)
C26H31BrN8O

>  <MolWeight> (355)
551.48134

>  <Cat> (355)
S2744

>  <Name> (355)
CCT137690

>  <Synonyms> (355)
N/A

>  <Target> (355)
Aurora Kinase

>  <Form> (355)
Free Base

>  <CAS> (355)
1095382-05-0

>  <URL> (355)
http://www.selleckchem.com/products/cct137690.html

$$$$
LY2109761.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (356)
2429

>  <Formula> (356)
C26H27N5O2

>  <MolWeight> (356)
441.52488

>  <Cat> (356)
S2704 

>  <Name> (356)
LY2109761

>  <Synonyms> (356)
N/A

>  <Target> (356)
TGF-beta/Smad

>  <Form> (356)
Free Base

>  <CAS> (356)
700874-71-1 

>  <URL> (356)
http://www.selleckchem.com/products/ly2109761.html

$$$$
Ibandronate sodium.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (357)
2436

>  <Formula> (357)
C9H25NNaO8P2

>  <MolWeight> (357)
360.233992

>  <Cat> (357)
S3148

>  <Name> (357)
Ibandronate sodium

>  <Synonyms> (357)
N/A 

>  <Target> (357)
Others

>  <Form> (357)
Sodium

>  <CAS> (357)
138926-19-9

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

$$$$
Thiamine hydrochloride.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (358)
2438

>  <Formula> (358)
C12H18Cl2N4OS

>  <MolWeight> (358)
337.26852

>  <Cat> (358)
S3211

>  <Name> (358)
Thiamine HCl (Vitamin B1)

>  <Synonyms> (358)
N/A

>  <Target> (358)
Vitamin

>  <Form> (358)
Hydrochloride

>  <CAS> (358)
24539

>  <URL> (358)
http://www.selleckchem.com/products/thiamine-hcl-vitamin-b1.html

$$$$
Scriptaid (GCK 1026).cdx
csChFnd80/05071910182D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (359)
2445

>  <Formula> (359)
C18H18N2O4

>  <MolWeight> (359)
326.34652

>  <Cat> (359)
S8043

>  <Name> (359)
Scriptaid 

>  <Synonyms> (359)
Scriptide, GCK 1026

>  <Target> (359)
HDAC

>  <Form> (359)
Free Base

>  <CAS> (359)
287383-59-9

>  <URL> (359)
https://www.selleckchem.com/products/scriptaid.html

$$$$
10058-F4.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (360)
2450

>  <Formula> (360)
C12H11NOS2

>  <MolWeight> (360)
249.35184

>  <Cat> (360)
S7153

>  <Name> (360)
10058-F4

>  <Synonyms> (360)
N/A

>  <Target> (360)
c-Myc

>  <Form> (360)
Free Base

>  <CAS> (360)
403811-55-2

>  <URL> (360)
https://www.selleckchem.com/products/10058-f4.html

$$$$
EPZ004777.cdx
csChFnd80/05071910182D

 39 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (361)
2453

>  <Formula> (361)
C28H41N7O4

>  <MolWeight> (361)
539.66964

>  <Cat> (361)
S7353

>  <Name> (361)
EPZ004777

>  <Synonyms> (361)
N/A

>  <Target> (361)
Histone Methyltransferase

>  <Form> (361)
Free Base

>  <CAS> (361)
1338466-77-5

>  <URL> (361)
https://www.selleckchem.com/products/epz004777.html

$$$$
XL888.cdx
csChFnd80/05071910182D

 37 41  0  0  0  0  0  0  0  0999 V2000
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XL888

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N/A

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HSP (e.g. HSP90)

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Free Base

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1149705-71-4

>  <URL> (362)
https://www.selleckchem.com/products/xl888.html

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P276-00

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N/A

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CDK

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HCl

>  <CAS> (363)
920113-03-7

>  <URL> (363)
https://www.selleckchem.com/products/p276-00.html

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2456

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C16H19N5

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PP1

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N/A

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Src

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Free Base

>  <CAS> (364)
172889-26-8

>  <URL> (364)
http://www.selleckchem.com/products/pp1.html

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C11H17N5O2

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CDK

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220036-08-8

>  <URL> (365)
http://www.selleckchem.com/products/nu6027.html

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C21H19N5O2S

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BAM7

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BAX Activator Molecule 7

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Free Base

>  <CAS> (366)
331244-89-4

>  <URL> (366)
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    4.9646    4.7355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    5.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2657    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    8.3276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589    9.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016   11.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8915   10.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2609   10.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    5.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8948    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913    1.9126    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    0.7503    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 16  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (367)
2474

>  <Formula> (367)
C17H11Cl3N2O3

>  <MolWeight> (367)
397.63984

>  <Cat> (367)
S7135

>  <Name> (367)
LDN-57444

>  <Synonyms> (367)
N/A

>  <Target> (367)
Proteasome

>  <Form> (367)
Free Base

>  <CAS> (367)
668467-91-2

>  <URL> (367)
http://www.selleckchem.com/products/ldn-57444.html

$$$$
Sodium ascorbate.cdx
csChFnd80/05071910182D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.5442    4.2732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5442    2.8683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8803    2.4342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7061    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    4.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061    3.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    1.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.0961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1326    4.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632    5.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5613    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  6  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (368)
2488

>  <Formula> (368)
C6H10NaO6

>  <MolWeight> (368)
201.12977

>  <Cat> (368)
S4245

>  <Name> (368)
Sodium ascorbate

>  <Synonyms> (368)
N/A

>  <Target> (368)
Vitamin

>  <Form> (368)
Sodium Salt

>  <CAS> (368)
134-03-2

>  <URL> (368)
http://www.selleckchem.com/products/sodium-ascorbate.html

$$$$
Clodronate disodium.cdx
csChFnd80/05071910182D

 13 10  0  0  0  0  0  0  0  0999 V2000
    4.8849    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2937    2.1740    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.5053    2.1740    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.8748    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    0.0144    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1297    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6693    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0275    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.1463    2.9543    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (369)
2490

>  <Formula> (369)
CH2Cl2Na2O6P2

>  <MolWeight> (369)
288.856042

>  <Cat> (369)
S4108

>  <Name> (369)
Clodronate Disodium

>  <Synonyms> (369)
N/A

>  <Target> (369)
Others

>  <Form> (369)
Disodium salt

>  <CAS> (369)
22560-50-5, 10596-23-3(free base)

>  <URL> (369)
http://www.selleckchem.com/products/clodronate-disodium.html

$$$$
DBeQ.cdx
csChFnd80/05071910182D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    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
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (370)
2492

>  <Formula> (370)
C22H20N4

>  <MolWeight> (370)
340.421

>  <Cat> (370)
S7199

>  <Name> (370)
DBeQ

>  <Synonyms> (370)
N/A

>  <Target> (370)
p97

>  <Form> (370)
Free Base

>  <CAS> (370)
177355-84-9

>  <URL> (370)
http://www.selleckchem.com/products/dbeq.html

$$$$
GDC-0152.cdx
csChFnd80/05071910182D

 35 38  0  0  0  0  0  0  0  0999 V2000
   10.7475    8.9928    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4475   10.2052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8169    9.9141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9632    8.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6842    7.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1756    7.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3880    8.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6005    7.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6005    6.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3880    5.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1754    6.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3931    6.5829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0616    6.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7705    4.7810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.0080    2.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7104    3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6372    2.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  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
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  6  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  1  0  0  0
M  END
>  <Mol_ID> (371)
2493

>  <Formula> (371)
C25H34N6O3S

>  <MolWeight> (371)
498.64086

>  <Cat> (371)
S7010

>  <Name> (371)
GDC-0152

>  <Synonyms> (371)
N/A

>  <Target> (371)
IAP

>  <Form> (371)
Free Base

>  <CAS> (371)
873652-48-3

>  <URL> (371)
http://www.selleckchem.com/products/gdc-0152.html

$$$$
PYR 41.cdx
csChFnd80/05071910182D

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.9430    6.3344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2745    4.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0974    5.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7056    8.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7056    3.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    4.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353    4.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    3.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    2.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280    1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606    2.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    1.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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p53

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71555-25-4

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http://www.selleckchem.com/products/nsc319726.html

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SKI II (SphK-I2).cdx
csChFnd80/05071910182D

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SKI II

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SphK-I2, Sphingosine Kinase Inhibitor 2

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S1P Receptor

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Free Base

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312636-16-1

>  <URL> (374)
http://www.selleckchem.com/products/ski-ii.html

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BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/05071910182D

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BIO

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GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime

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GSK-3

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Free Base

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667463-62-9

>  <URL> (375)
http://www.selleckchem.com/products/bio.html

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RGFP966.cdx
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C21H19FN4O

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RGFP966

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N/A

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HDAC

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1396841-57-8

>  <URL> (376)
http://www.selleckchem.com/products/rgfp966.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/05071910182D

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C15H14O3

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Beta-Lapachone

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4707-32-8

>  <URL> (377)
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PluriSln 1(NSC 14613).cdx
csChFnd80/05071910182D

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PluriSIn #1 (NSC 14613)

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N/A

>  <Target> (378)
Dehydrogenase

>  <Form> (378)
Free Base

>  <CAS> (378)
91396-88-2

>  <URL> (378)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

$$$$
SGI-1027.cdx
csChFnd80/05071910182D

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2540

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C27H23N7O

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S7276

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SGI-1027

>  <Synonyms> (379)
DNA Methyltransferase Inhibitor II

>  <Target> (379)
DNA Methyltransferase

>  <Form> (379)
Free Base

>  <CAS> (379)
1020149-73-8

>  <URL> (379)
http://www.selleckchem.com/products/sgi-1027.html

$$$$
KPT-185.cdx
csChFnd80/05071910182D

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2548

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C16H16F3N3O3

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KPT-185

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N/A

>  <Target> (380)
CRM1

>  <Form> (380)
Free Base

>  <CAS> (380)
1333151-73-7

>  <URL> (380)
http://www.selleckchem.com/products/kpt-185.html

$$$$
KPT-276.cdx
csChFnd80/05071910182D

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>  <Synonyms> (381)
N/A

>  <Target> (381)
CRM1

>  <Form> (381)
Free Base

>  <CAS> (381)
1421919-75-6

>  <URL> (381)
http://www.selleckchem.com/products/kpt-276.html

$$$$
BMS-833923 (XL139).cdx
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Dynamin

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338967-87-6

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http://www.selleckchem.com/products/mdivi-1.html

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Histone Methyltransferase

>  <Form> (388)
Free Base

>  <CAS> (388)
1417329-24-8

>  <URL> (388)
http://www.selleckchem.com/products/mm-102.html

$$$$
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>  <Target> (389)
JAK

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>  <CAS> (389)
937272-79-2

>  <URL> (389)
http://www.selleckchem.com/products/pacritinib-sb1518.html

$$$$
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Raf

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Free Base

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284461-73-0

>  <URL> (390)
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NAMPT

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894187-61-2

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http://www.selleckchem.com/products/stf-118804.html

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CRM1

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Free Base

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1393477-72-9

>  <URL> (392)
http://www.selleckchem.com/products/kpt-330.html

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csChFnd80/05071910182D

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Caffeic acid phenethyl ester(CAPE)

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NF-¦ÊB

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104594-70-9

>  <URL> (393)
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http://www.selleckchem.com/products/gsk2656157.html

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343351-67-7

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Free Base

>  <CAS> (399)
1225451-84-2

>  <URL> (399)
http://www.selleckchem.com/products/sklb1002.html

$$$$
ISRIB (trans-isomer).cdx
csChFnd80/05071910182D

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PERK

>  <Form> (400)
Free Base

>  <URL> (400)
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$$$$
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C19H18ClN3O4

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S7458

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VER-49009

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CCT0129397

>  <Target> (401)
HSP

>  <Form> (401)
Free Base

>  <CAS> (401)
940289-57-6

>  <URL> (401)
http://www.selleckchem.com/products/ver-49009.html

$$$$
K-Ras(G12C) inhibitor 6.cdx
csChFnd80/05071910182D

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2688

>  <Formula> (402)
C17H22Cl2N2O3S

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>  <Cat> (402)
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>  <Name> (402)
K-Ras(G12C) inhibitor 6

>  <Synonyms> (402)
N/A

>  <Target> (402)
Rho

>  <Form> (402)
Free Base

>  <CAS> (402)
No

>  <URL> (402)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-6.html

$$$$
LB 42708.cdx
csChFnd80/05071910182D

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>  <Form> (403)
Free Base

>  <CAS> (403)
226929-39-1

>  <URL> (403)
http://www.selleckchem.com/products/lb42708.html

$$$$
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csChFnd80/05071910182D

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>  <Mol_ID> (412)
2710

>  <Formula> (412)
C21H23FN2O4

>  <MolWeight> (412)
386.4167232

>  <Cat> (412)
S7391

>  <Name> (412)
Z-FA-FMK

>  <Synonyms> (412)
N/A

>  <Target> (412)
Cysteine Protease

>  <Form> (412)
Free Base

>  <CAS> (412)
197855-65-5

>  <URL> (412)
http://www.selleckchem.com/products/z-fa-fmk.html

$$$$
YH239-EE.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (413)
2715

>  <Formula> (413)
C25H27Cl2N3O4

>  <MolWeight> (413)
504.40558

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S7489

>  <Name> (413)
YH239-EE

>  <Synonyms> (413)
N/A

>  <Target> (413)
Mdm2

>  <Form> (413)
Free Base

>  <CAS> (413)
1364488-67-4

>  <URL> (413)
http://www.selleckchem.com/products/yh239-ee.html

$$$$
VER-50589.cdx
csChFnd80/05071910182D

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2720

>  <Formula> (414)
C19H17ClN2O5

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388.80168

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S7459

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VER-50589

>  <Synonyms> (414)
N/A

>  <Target> (414)
HSP (e.g. HSP90)

>  <Form> (414)
Free Base

>  <CAS> (414)
747413-08-7

>  <URL> (414)
http://www.selleckchem.com/products/ver-50589.html

$$$$
AZD1208.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (415)
2725

>  <Formula> (415)
C21H21N3O2S

>  <MolWeight> (415)
379.47534

>  <Cat> (415)
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>  <Name> (415)
AZD1208

>  <Synonyms> (415)
N/A

>  <Target> (415)
Pim

>  <Form> (415)
Free Base

>  <CAS> (415)
1204144-28-4

>  <URL> (415)
http://www.selleckchem.com/products/azd-1208.html

$$$$
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2728

>  <Formula> (416)
C26H25Cl2N3O3

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CX-6258 HCl

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N/A

>  <Target> (416)
Pim

>  <Form> (416)
Hydrochloride

>  <CAS> (416)
1353859-00-3

>  <URL> (416)
http://www.selleckchem.com/products/CX-6258.html

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LDC000067.cdx
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>  <Mol_ID> (417)
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C18H18N4O3S

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S7461

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LDC000067

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LDC067

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CDK

>  <Form> (417)
Free Base

>  <CAS> (417)
1073485-20-7

>  <URL> (417)
http://www.selleckchem.com/products/ldc000067.html

$$$$
INH6.cdx
csChFnd80/05071910182D

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C19H18N2OS

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INH6

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N/A

>  <Target> (418)
Microtubule Associated

>  <Form> (418)
Free Base

>  <CAS> (418)
1001753-24-7

>  <URL> (418)
http://www.selleckchem.com/products/inh6.html

$$$$
PI-1840.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (419)
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>  <Formula> (419)
C22H26N4O3

>  <MolWeight> (419)
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S7462

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PI-1840

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N/A

>  <Target> (419)
Proteasome

>  <Form> (419)
Free Base

>  <CAS> (419)
1401223-22-0

>  <URL> (419)
http://www.selleckchem.com/products/pi-1840.html

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PF-3758309.cdx
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PF-03758309

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PAK

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898044-15-0

>  <URL> (420)
http://www.selleckchem.com/products/pf-3758309.html

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1446144-04-2

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http://www.selleckchem.com/products/cpi-203.html

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ERK

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Free Base

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865362-74-9

>  <URL> (423)
http://www.selleckchem.com/products/fr180204.html

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Histone Acetyltransferase

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1243583-85-8

>  <URL> (424)
http://www.selleckchem.com/products/mg149.html

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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> (425)
2754

>  <Formula> (425)
C28H30F2N2O2

>  <MolWeight> (425)
464.5468064

>  <Cat> (425)
S7501

>  <Name> (425)
HO-3867

>  <Synonyms> (425)
N/A

>  <Target> (425)
STAT

>  <Form> (425)
Free Base

>  <CAS> (425)
1172133-28-6

>  <URL> (425)
http://www.selleckchem.com/products/ho-3867.html

$$$$
PD173955 .cdx
csChFnd80/05071910182D

 29 32  0  0  0  0  0  0  0  0999 V2000
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  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 16 17  2  0  0  0  0
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  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
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  1 26  2  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
  6 29  1  0  0  0  0
M  END
>  <Mol_ID> (426)
2757

>  <Formula> (426)
C21H18Cl2N4OS

>  <MolWeight> (426)
445.36482

>  <Cat> (426)
S7269

>  <Name> (426)
PD173955

>  <Synonyms> (426)
N/A 

>  <Target> (426)
Bcr-Abl

>  <Form> (426)
Free Base

>  <CAS> (426)
260415-63-2

>  <URL> (426)
http://www.selleckchem.com/products/pd173955.html

$$$$
K-Ras(G12C) inhibitor 9.cdx
csChFnd80/05071910182D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  5  9  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
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 20 14  1  0  0  0  0
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 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> (427)
2761

>  <Formula> (427)
C16H21ClIN3O4S

>  <MolWeight> (427)
513.77811

>  <Cat> (427)
S7332

>  <Name> (427)
K-Ras(G12C) inhibitor 9

>  <Synonyms> (427)
N/A

>  <Target> (427)
Rho

>  <Form> (427)
Free Base

>  <CAS> (427)
1469337-91-4

>  <URL> (427)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor9.html

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/05071910182D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 12  7  1  0  0  0  0
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 16  8  1  1  0  0  0
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M  END
>  <Mol_ID> (428)
2775

>  <Formula> (428)
C20H18FN5O2

>  <MolWeight> (428)
379.3876232

>  <Cat> (428)
S7097

>  <Name> (428)
HSP990 (NVP-HSP990)

>  <Synonyms> (428)
N/A

>  <Target> (428)
HSP (e.g. HSP90)

>  <Form> (428)
Free Base

>  <CAS> (428)
934343-74-5

>  <URL> (428)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

$$$$
NMS-P937.cdx
csChFnd80/05071910182D

 38 42  0  0  0  0  0  0  0  0999 V2000
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   10.7725    6.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (429)
2782

>  <Formula> (429)
C24H27F3N8O3

>  <MolWeight> (429)
532.5181896

>  <Cat> (429)
S7255

>  <Name> (429)
NMS-P937 (NMS1286937)

>  <Synonyms> (429)
N/A

>  <Target> (429)
PLK

>  <Form> (429)
Free Base

>  <CAS> (429)
1034616-18-6

>  <URL> (429)
http://www.selleckchem.com/products/nms-p937-nms1286937.html

$$$$
Sabutoclax(BI-97C1).cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (430)
2784

>  <Formula> (430)
C42H40N2O8

>  <MolWeight> (430)
700.7756

>  <Cat> (430)
S8061

>  <Name> (430)
Sabutoclax

>  <Synonyms> (430)
BI-97C1

>  <Target> (430)
Bcl-2

>  <Form> (430)
Free Base

>  <CAS> (430)
1228108-65-3

>  <URL> (430)
http://www.selleckchem.com/products/sabutoclax.html

$$$$
Z-DEVD-FMK.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (431)
2790

>  <Formula> (431)
C31H42FN3O12

>  <MolWeight> (431)
667.6764832

>  <Cat> (431)
S7312

>  <Name> (431)
Z-DEVD-FMK

>  <Synonyms> (431)
Caspase-3 Inhibitor

>  <Target> (431)
Caspase

>  <Form> (431)
Free Base

>  <CAS> (431)
210344-95-9

>  <URL> (431)
http://www.selleckchem.com/products/z-devd-fmk.html

$$$$
LCL161.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (432)
2794

>  <Formula> (432)
C26H33FN4O3S

>  <MolWeight> (432)
500.6286232

>  <Cat> (432)
S7009

>  <Name> (432)
LCL161

>  <Synonyms> (432)
N/A

>  <Target> (432)
IAP

>  <Form> (432)
Free Base

>  <CAS> (432)
1005342-46-0

>  <URL> (432)
http://www.selleckchem.com/products/lcl161.html

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/05071910182D

 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> (433)
2795

>  <Formula> (433)
C15H17ClIN3O3

>  <MolWeight> (433)
449.67125

>  <Cat> (433)
S7331

>  <Name> (433)
K-Ras(G12C) inhibitor 12

>  <Synonyms> (433)
N/A

>  <Target> (433)
Rho

>  <Form> (433)
Free Base

>  <CAS> (433)
1469337-95-8

>  <URL> (433)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-12.html

$$$$
MG 101.cdx
csChFnd80/05071910182D

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  4 14  1  1  0  0  0
  5 15  2  0  0  0  0
  7 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
 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> (434)
2802

>  <Formula> (434)
C20H37N3O4

>  <MolWeight> (434)
383.52548

>  <Cat> (434)
S7386

>  <Name> (434)
MG-101 (ALLN)

>  <Synonyms> (434)
Calpain inhibitor-1

>  <Target> (434)
Cysteine Protease

>  <Form> (434)
Oxalate

>  <CAS> (434)
110044-82-1

>  <URL> (434)
http://www.selleckchem.com/products/mg-101-alln.html

$$$$
UMI-77 .cdx
csChFnd80/05071910182D

 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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    5.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 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
  8 22  1  0  0  0  0
  7 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (435)
2806

>  <Formula> (435)
C18H14BrNO5S2

>  <MolWeight> (435)
468.34146

>  <Cat> (435)
S7531

>  <Name> (435)
UMI-77

>  <Synonyms> (435)
N/A

>  <Target> (435)
Bcl-2

>  <Form> (435)
Free Base

>  <CAS> (435)
518303-20-3

>  <URL> (435)
http://www.selleckchem.com/products/umi-77.html

$$$$
MI-3.cdx
csChFnd80/05071910182D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.8876   11.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    9.8067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    9.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    9.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124   11.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.9067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    9.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668   10.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439   11.6393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.7067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    5.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.9067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    5.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674    2.6838    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    2.6838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8668   10.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668   11.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    9.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (436)
2808

>  <Formula> (436)
C18H25N5S2

>  <MolWeight> (436)
375.5546

>  <Cat> (436)
S7619

>  <Name> (436)
MI-3 (Menin-MLL Inhibitor)

>  <Synonyms> (436)
N/A

>  <Target> (436)
Histone Methyltransferase

>  <Form> (436)
Free Base

>  <CAS> (436)
1271738-59-0

>  <URL> (436)
http://www.selleckchem.com/products/mi-3-menin-mll-inhibitor.html

$$$$
G-749.cdx
csChFnd80/05071910182D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4249   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   13.3000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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FLT3

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1457983-28-6

>  <URL> (437)
http://www.selleckchem.com/products/g-749.html

$$$$
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C30H30Cl2N4O4

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>  <Name> (438)
Nutlin-3b

>  <Synonyms> (438)
(+)-Nutlin-3

>  <Target> (438)
Mdm2

>  <Form> (438)
Free Base

>  <CAS> (438)
675576-97-3

>  <URL> (438)
http://www.selleckchem.com/products/nutlin-3b.html

$$$$
Cerdulatinib (PRT-062070).cdx
csChFnd80/05071910182D

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>  <Formula> (439)
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>  <Cat> (439)
S7634

>  <Name> (439)
Cerdulatinib (PRT062070, PRT2070)

>  <Synonyms> (439)
N/A

>  <Target> (439)
JAK

>  <Form> (439)
Hydrochloride

>  <CAS> (439)
1369761-01-2

>  <URL> (439)
http://www.selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

$$$$
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>  <Formula> (440)
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S7618

>  <Name> (440)
MI-2 (Menin-MLL inhibitor)

>  <Synonyms> (440)
N/A

>  <Target> (440)
Histone Methyltransferase

>  <Form> (440)
Free Base

>  <CAS> (440)
1271738-62-5

>  <URL> (440)
http://www.selleckchem.com/products/mi-2-menin-mll-inhibitor.html

$$$$
DTP3.cdx
csChFnd80/05071910182D

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IGF-1R

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Free Base

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477-47-4

>  <URL> (445)
http://www.selleckchem.com/products/picropodophyllin-ppp.html

$$$$
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csChFnd80/05071910182D

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2849

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DNA/RNA Synthesis

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Free Base

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1037184-44-3

>  <URL> (446)
http://www.selleckchem.com/products/yk-4-279.html

$$$$
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SU9516

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N/A

>  <Target> (447)
CDK

>  <Form> (447)
Free Base

>  <CAS> (447)
377090-84-1

>  <URL> (447)
http://www.selleckchem.com/products/su9516.html

$$$$
PND-1186 (VS-471).cdx
csChFnd80/05071910182D

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>  <Synonyms> (448)
SR-2156

>  <Target> (448)
FAK

>  <Form> (448)
Free Base

>  <CAS> (448)
1061353-68-1

>  <URL> (448)
http://www.selleckchem.com/products/pnd-1186-vs-4718.html

$$$$
Poziotinib (HM781-36B, NOV120101).cdx
csChFnd80/05071910182D

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>  <Cat> (449)
S7358

>  <Name> (449)
Poziotinib (HM781-36B)

>  <Synonyms> (449)
NOV120101

>  <Target> (449)
EGFR

>  <Form> (449)
Free Base

>  <CAS> (449)
1092364-38-9

>  <URL> (449)
http://www.selleckchem.com/products/poziotinib-hm781-36b.html

$$$$
SecinH3.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (450)
2869

>  <Formula> (450)
C24H20N4O4S

>  <MolWeight> (450)
460.505

>  <Cat> (450)
S7685

>  <Name> (450)
SecinH3

>  <Synonyms> (450)
N/A

>  <Target> (450)
Others

>  <Form> (450)
Free Base

>  <CAS> (450)
853625-60-2

>  <URL> (450)
http://www.selleckchem.com/products/secinh3.html

$$$$
FTI 277 HCl.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (451)
2874

>  <Formula> (451)
C22H30ClN3O3S2

>  <MolWeight> (451)
484.0749

>  <Cat> (451)
S7465

>  <Name> (451)
FTI 277 HCl

>  <Synonyms> (451)
N/A

>  <Target> (451)
Transferase

>  <Form> (451)
hydrochloride salt

>  <CAS> (451)
180977-34-8

>  <URL> (451)
http://www.selleckchem.com/products/fti-277-hcl.html

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (452)
2876

>  <Formula> (452)
C24H28Cl2N2O4

>  <MolWeight> (452)
479.39612

>  <Cat> (452)
S7720

>  <Name> (452)
SBE 13 HCl

>  <Synonyms> (452)
N/A

>  <Target> (452)
PLK

>  <Form> (452)
Hydrochloride

>  <CAS> (452)
1052532-15-6

>  <URL> (452)
http://www.selleckchem.com/products/sbe-13-hcl.html

$$$$
Calpeptin.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (453)
2890

>  <Formula> (453)
C20H30N2O4

>  <MolWeight> (453)
362.4632

>  <Cat> (453)
S7396

>  <Name> (453)
Calpeptin

>  <Synonyms> (453)
N/A

>  <Target> (453)
Cysteine Protease

>  <Form> (453)
Free Base

>  <CAS> (453)
117591-20-5

>  <URL> (453)
http://www.selleckchem.com/products/calpeptin.html

$$$$
Docetaxel Trihydrate.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (454)
2900

>  <Formula> (454)
C43H59NO17

>  <MolWeight> (454)
861.92506

>  <Cat> (454)
S7787

>  <Name> (454)
Docetaxel Trihydrate

>  <Synonyms> (454)
RP56976 (NSC 628503) Trihydrate

>  <Target> (454)
Microtubule Associated

>  <Form> (454)
Trihydrate

>  <CAS> (454)
148408-66-6

>  <URL> (454)
http://www.selleckchem.com/products/docetaxel-trihydrate.html

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (455)
2901

>  <Formula> (455)
C20H19N5Na2O6R

>  <MolWeight> (455)
471.3743

>  <Cat> (455)
S7785

>  <Name> (455)
Pemetrexed Disodium Hydrate

>  <Synonyms> (455)
LY-231514 Disodium Hydrate

>  <Target> (455)
DHFR

>  <Form> (455)
Disodium Hydrate

>  <CAS> (455)
357166-30-4

>  <URL> (455)
http://www.selleckchem.com/products/pemetrexed-disodium-hydrate.html

$$$$
LM-3573.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (456)
2904

>  <Formula> (456)
C22H28ClN7O3S

>  <MolWeight> (456)
506.02082

>  <Cat> (456)
S7782

>  <Name> (456)
Dasatinib Monohydrate

>  <Synonyms> (456)
BMS-354825 Monohydrate

>  <Target> (456)
Src

>  <Form> (456)
Monohydrate

>  <CAS> (456)
863127-77-9

>  <URL> (456)
http://www.selleckchem.com/products/dasatinib-monohydrate.html

$$$$
LM-3572.cdx
csChFnd80/05071910182D

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PDGFR

>  <Form> (457)
Free Base

>  <CAS> (457)
557795-19-4

>  <URL> (457)
http://www.selleckchem.com/products/sunitinib.html

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MI-773 (SAR405838)

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>  <Target> (458)
Mdm2

>  <Form> (458)
Free Base

>  <CAS> (458)
1303607-60-4

>  <URL> (458)
http://www.selleckchem.com/products/mi-773-sar405838.html

$$$$
Ro-3306.cdx
csChFnd80/05071910182D

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>  <Name> (459)
Ro-3306

>  <Synonyms> (459)
N/A

>  <Target> (459)
CDK

>  <Form> (459)
Free Base

>  <CAS> (459)
872573-93-8

>  <URL> (459)
http://www.selleckchem.com/products/ro-3306.html

$$$$
LY2409881.cdx
csChFnd80/05071910182D

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>  <Name> (460)
LY2409881

>  <Synonyms> (460)
N/A

>  <Target> (460)
I¦ÊB/IKK

>  <Form> (460)
Trihydrochloride

>  <CAS> (460)
946518-60-1

>  <URL> (460)
http://www.selleckchem.com/products/ly2409881.html

$$$$
BV-6.cdx
csChFnd80/05071910182D

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A   89
?xCF3COOH?
M  CFW   7 BOND_GSTEREO 4
M  CFW  51 BOND_GSTEREO 4
M  END
>  <Mol_ID> (461)
2924

>  <Formula> (461)
C70H96N10O8R

>  <MolWeight> (461)
1205.57344

>  <Cat> (461)
S7597

>  <Name> (461)
BV-6

>  <Synonyms> (461)
N/A

>  <Target> (461)
IAP

>  <Form> (461)
Free Base

>  <CAS> (461)
1001600-56-1

>  <URL> (461)
http://www.selleckchem.com/products/bv-6.html

$$$$
Purvalanol A.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (462)
2930

>  <Formula> (462)
C19H25ClN6O

>  <MolWeight> (462)
388.8944

>  <Cat> (462)
S7793

>  <Name> (462)
Purvalanol A

>  <Synonyms> (462)
N/A

>  <Target> (462)
CDK

>  <Form> (462)
Free Base

>  <CAS> (462)
212844-53-6

>  <URL> (462)
http://www.selleckchem.com/products/purvalanol-a.html

$$$$
Anisomycin.cdx
csChFnd80/05071910182D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (463)
2934

>  <Formula> (463)
C14H19NO4

>  <MolWeight> (463)
265.30496

>  <Cat> (463)
S7409

>  <Name> (463)
Anisomycin

>  <Synonyms> (463)
Flagecidin 

>  <Target> (463)
JNK

>  <Form> (463)
Free Base

>  <CAS> (463)
22862-76-6

>  <URL> (463)
http://www.selleckchem.com/products/anisomycin.html

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301836-43-1

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AT7519 HCl

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N/A

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CDK

>  <Form> (465)
Hydrochloride

>  <CAS> (465)
902135-91-5

>  <URL> (465)
http://www.selleckchem.com/products/at7519-hcl.html

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HDAC

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926259-99-6

>  <URL> (466)
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> (467)
http://www.selleckchem.com/products/pexidartinib-plx3397.html

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>  <Mol_ID> (468)
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>  <Formula> (468)
C21H21F3IN3O2

>  <MolWeight> (468)
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>  <Cat> (468)
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>  <Name> (468)
Cobimetinib (GDC-0973, RG7420)

>  <Synonyms> (468)
XL518

>  <Target> (468)
MEK

>  <Form> (468)
Free Base

>  <CAS> (468)
934660-93-2

>  <URL> (468)
http://www.selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

$$$$
BI-847325.cdx
csChFnd80/05071910182D

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>  <Formula> (469)
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>  <MolWeight> (469)
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>  <Synonyms> (469)
N/A

>  <Target> (469)
MEK

>  <Form> (469)
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>  <CAS> (469)
1207293-36-4

>  <URL> (469)
http://www.selleckchem.com/products/bi-847325.html

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Xanthohumol.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (470)
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>  <Formula> (470)
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>  <MolWeight> (470)
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>  <Cat> (470)
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>  <Name> (470)
Xanthohumol

>  <Synonyms> (470)
N/A

>  <Target> (470)
COX

>  <Form> (470)
Free Base

>  <CAS> (470)
6754-58-1

>  <URL> (470)
http://www.selleckchem.com/products/xanthohumol.html

$$$$
LRRK2-IN-1.cdx
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>  <Formula> (471)
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>  <MolWeight> (471)
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>  <Cat> (471)
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LRRK2-IN-1

>  <Synonyms> (471)
N/A

>  <Target> (471)
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>  <Form> (471)
Free Base

>  <CAS> (471)
1234480-84-2

>  <URL> (471)
http://www.selleckchem.com/products/lrrk2-in-1.html

$$$$
NPS-1034.cdx
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M  END
>  <Mol_ID> (472)
2969

>  <Formula> (472)
C31H23F2N5O3

>  <MolWeight> (472)
551.5428264

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NPS-1034

>  <Synonyms> (472)
N/A

>  <Target> (472)
c-Met

>  <Form> (472)
Free Base

>  <CAS> (472)
1221713-92-3

>  <URL> (472)
http://www.selleckchem.com/products/nps-1034.html

$$$$
KN-93 H3PO4.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (473)
2971

>  <Formula> (473)
C26H32ClN2O8PS

>  <MolWeight> (473)
599.032641

>  <Cat> (473)
S7423

>  <Name> (473)
KN-93 Phosphate

>  <Synonyms> (473)
N/A

>  <Target> (473)
CaMK

>  <Form> (473)
Free Base

>  <CAS> (473)
1188890-41-6

>  <URL> (473)
http://www.selleckchem.com/products/kn-93-phosphate.html

$$$$
GDC0623.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (474)
2976

>  <Formula> (474)
C16H14FIN4O3

>  <MolWeight> (474)
456.2102332

>  <Cat> (474)
S7553

>  <Name> (474)
GDC-0623

>  <Synonyms> (474)
G-868

>  <Target> (474)
MEK

>  <Form> (474)
Free Base

>  <CAS> (474)
1168091-68-6

>  <URL> (474)
http://www.selleckchem.com/products/gdc-0623.html

$$$$
Dibutyryl-cAMP.cdx
csChFnd80/05071910182D

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M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (475)
2981

>  <Formula> (475)
C18H23N5NaO8P

>  <MolWeight> (475)
491.367451

>  <Cat> (475)
S7858

>  <Name> (475)
Dibutyryl-cAMP (Bucladesine)

>  <Synonyms> (475)
dbcAMP

>  <Target> (475)
PKA

>  <Form> (475)
sodium salt

>  <CAS> (475)
16980-89-5

>  <URL> (475)
http://www.selleckchem.com/products/dibutyryl-camp-bucladesine.html

$$$$
TP-0903.cdx
csChFnd80/05071910182D

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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (476)
2989

>  <Formula> (476)
C24H30ClN7O2S

>  <MolWeight> (476)
516.0587

>  <Cat> (476)
S7846

>  <Name> (476)
TP-0903

>  <Synonyms> (476)
N/A

>  <Target> (476)
TAM Receptor

>  <Form> (476)
Free Base

>  <CAS> (476)
1341200-45-0

>  <URL> (476)
http://www.selleckchem.com/products/tp-0903.html

$$$$
TUDC (tauroursodeoxycholate).cdx
csChFnd80/05071910182D

 40 43  0  0  0  0  0  0  0  0999 V2000
    4.8418    4.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 40  1  1  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (477)
2997

>  <Formula> (477)
C26H44NNaO6S

>  <MolWeight> (477)
521.68543

>  <Cat> (477)
S7896

>  <Name> (477)
Sodium Tauroursodeoxycholate (TUDC)

>  <Synonyms> (477)
N/A

>  <Target> (477)
Antifection

>  <Form> (477)
sodium salt

>  <CAS> (477)
35807-85-3

>  <URL> (477)
http://www.selleckchem.com/products/sodium-tauroursodeoxycholate-tudc.html

$$$$
CPI-360.cdx
csChFnd80/05071910182D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    2.4249    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (478)
2999

>  <Formula> (478)
C25H31N3O4

>  <MolWeight> (478)
437.53134

>  <Cat> (478)
S7656

>  <Name> (478)
CPI-360

>  <Synonyms> (478)
N/A

>  <Target> (478)
Histone Methyltransferase

>  <Form> (478)
Free Base

>  <CAS> (478)
1802175-06-9

>  <URL> (478)
http://www.selleckchem.com/products/cpi-360.html

$$$$
ONO-4059.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (479)
3000

>  <Formula> (479)
C25H24N6O3

>  <MolWeight> (479)
456.49646

>  <Cat> (479)
S7877

>  <Name> (479)
ONO-4059

>  <Synonyms> (479)
ONO-WG-307

>  <Target> (479)
BTK

>  <Form> (479)
Free Base

>  <CAS> (479)
1351635-67-0

>  <URL> (479)
http://www.selleckchem.com/products/ono-4059.html

$$$$
MMAE.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (480)
3003

>  <Formula> (480)
C39H67N5O7

>  <MolWeight> (480)
717.97858

>  <Cat> (480)
S7721

>  <Name> (480)
Monomethyl auristatin E (MMAE)

>  <Synonyms> (480)
N/A

>  <Target> (480)
Microtubule Associated

>  <Form> (480)
Free Base

>  <CAS> (480)
474645-27-7

>  <URL> (480)
http://www.selleckchem.com/products/monomethyl-auristatin-e-mmae.html

$$$$
Dp44mT.cdx
csChFnd80/05071910182D

 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> (481)
3004

>  <Formula> (481)
C14H15N5S

>  <MolWeight> (481)
285.3674

>  <Cat> (481)
S7909

>  <Name> (481)
Dp44mT

>  <Synonyms> (481)
N/A

>  <Target> (481)
Others

>  <Form> (481)
Free Base

>  <CAS> (481)
152095-12-0

>  <URL> (481)
http://www.selleckchem.com/products/dp44mt.html

$$$$
PF-03084014.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (482)
3006

>  <Formula> (482)
C27H41F2N5O

>  <MolWeight> (482)
489.6441464

>  <Cat> (482)
S8018

>  <Name> (482)
PF-03084014 (PF-3084014)

>  <Synonyms> (482)
N/A

>  <Target> (482)
Gamma-secretase

>  <Form> (482)
Free Base

>  <CAS> (482)
1290543-63-3

>  <URL> (482)
http://www.selleckchem.com/products/pf-03084014-pf-3084014.html

$$$$
PD-L1 inhibitor 2.cdx
csChFnd80/05071910182D

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3007

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C25H29N3O3

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BMS202 (PD-1/PD-L1 inhibitor 2)

>  <Synonyms> (483)
N/A

>  <Target> (483)
PD-1/PD-L1

>  <Form> (483)
Free Base

>  <CAS> (483)
1675203-84-5

>  <URL> (483)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-2.html

$$$$
Tiplaxtinin(PAI-039).cdx
csChFnd80/05071910182D

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>  <Mol_ID> (484)
3008

>  <Formula> (484)
C24H16F3NO4

>  <MolWeight> (484)
439.3833496

>  <Cat> (484)
S7922

>  <Name> (484)
Tiplaxtinin (PAI-039)

>  <Synonyms> (484)
N/A

>  <Target> (484)
Others

>  <Form> (484)
Free Base

>  <CAS> (484)
393105-53-8

>  <URL> (484)
http://www.selleckchem.com/products/tiplaxtinin-pai-039.html

$$$$
VR23.cdx
csChFnd80/05071910182D

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3017

>  <Formula> (485)
C19H16ClN5O6S

>  <MolWeight> (485)
477.87824

>  <Cat> (485)
S7933

>  <Name> (485)
VR23

>  <Synonyms> (485)
N/A

>  <Target> (485)
Proteasome

>  <Form> (485)
Free Base

>  <CAS> (485)
1624602-30-7

>  <URL> (485)
http://www.selleckchem.com/products/vr23.html

$$$$
UNC2025.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (486)
3018

>  <Formula> (486)
C28H41ClN6O

>  <MolWeight> (486)
513.11774

>  <Cat> (486)
S7576

>  <Name> (486)
UNC-2025

>  <Synonyms> (486)
N/A

>  <Target> (486)
TAM Receptor

>  <Form> (486)
hydrochloride salt

>  <CAS> (486)
1429881-91-3

>  <URL> (486)
http://www.selleckchem.com/products/unc-2025.html

$$$$
Akti-1.cdx
csChFnd80/05071910182D

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http://www.selleck.cn/products/bio-acetoxime.html

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Mdm2

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939981-39-2

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1262888-28-7

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http://www.selleckchem.com/products/spautin-1.html

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GSK621

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AMPK

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1346607-05-3

>  <URL> (495)
http://www.selleckchem.com/products/gsk621.html

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Histone Demethylase

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Dihydrochloride

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1431326-61-2

>  <URL> (496)
http://www.selleckchem.com/products/ory-1001-rg-6016.html

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200484-11-3

>  <URL> (497)
http://www.selleckchem.com/products/gmx1778-chs828.html

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>  <Target> (498)
Androgen Receptor

>  <Form> (498)
Free Base

>  <CAS> (498)
227947-06-0

>  <URL> (498)
http://www.selleckchem.com/products/epi-001.html

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csChFnd80/05071910182D

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I¦ÊB/IKK

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Free base

>  <CAS> (499)
431898-65-6

>  <URL> (499)
http://www.selleckchem.com/products/ps-1145.html

$$$$
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>  <Name> (500)
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1419949-20-4

>  <URL> (500)
http://www.selleckchem.com/products/nvp-tnks656.html

$$$$
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 13 14  1  0  0  0  0
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 21 22  1  0  0  0  0
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 22 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
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 29 24  1  0  0  0  0
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 31 37  1  0  0  0  0
 31 38  1  0  0  0  0
 31 39  1  0  0  0  0
M  END
>  <Mol_ID> (501)
3074

>  <Formula> (501)
C27H21F3N8O

>  <MolWeight> (501)
530.5038496

>  <Cat> (501)
S8134

>  <Name> (501)
Radotinib

>  <Synonyms> (501)
IY-5511

>  <Target> (501)
Bcr-Abl

>  <Form> (501)
Free Base

>  <CAS> (501)
926037-48-1

>  <URL> (501)
http://www.selleckchem.com/products/radotinib.html

$$$$
NSC59984.cdx
csChFnd80/05071910182D

 19 20  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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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (502)
3081

>  <Formula> (502)
C12H15N3O4

>  <MolWeight> (502)
265.2652

>  <Cat> (502)
S8106

>  <Name> (502)
NSC59984

>  <Synonyms> (502)
N/A

>  <Target> (502)
p53

>  <Form> (502)
Free Base

>  <CAS> (502)
803647-40-7

>  <URL> (502)
http://www.selleckchem.com/products/nsc59984.html

$$$$
Cucurbitacin B.cdx
csChFnd80/05071910182D

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    6.0622    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (503)
3082

>  <Formula> (503)
C32H46O8

>  <MolWeight> (503)
558.70284

>  <Cat> (503)
S8165

>  <Name> (503)
Cucurbitacin B

>  <Synonyms> (503)
N/A

>  <Target> (503)
Microtubule Associated

>  <Form> (503)
Free Base

>  <CAS> (503)
6199-67-3

>  <URL> (503)
http://www.selleckchem.com/products/cucurbitacin-b.html

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/05071910182D

 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
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    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (504)
3083

>  <Formula> (504)
C21H28FN3O7

>  <MolWeight> (504)
453.4613232

>  <Cat> (504)
S8102

>  <Name> (504)
Z-VAD(OH)-FMK

>  <Synonyms> (504)
N/A

>  <Target> (504)
Caspase

>  <Form> (504)
Free Base

>  <CAS> (504)
161401-82-7

>  <URL> (504)
http://www.selleckchem.com/products/z-vad(oh)-fmk.html

$$$$
Q-VD-OPh.cdx
csChFnd80/05071910182D

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   19.4243    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
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 25 26  1  0  0  0  0
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 31 36  1  0  0  0  0
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M  END
>  <Mol_ID> (505)
3091

>  <Formula> (505)
C26H25F2N3O6

>  <MolWeight> (505)
513.4900064

>  <Cat> (505)
S7311

>  <Name> (505)
Q-VD-Oph

>  <Synonyms> (505)
N/A

>  <Target> (505)
Caspase

>  <Form> (505)
Free Base

>  <CAS> (505)
1135695-98-5

>  <URL> (505)
http://www.selleckchem.com/products/q-vd-oph.html

$$$$
STA-21.cdx
csChFnd80/05071910182D

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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
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M  END
>  <Mol_ID> (506)
3092

>  <Formula> (506)
C19H14O4

>  <MolWeight> (506)
306.31206

>  <Cat> (506)
S7951

>  <Name> (506)
STA-21

>  <Synonyms> (506)
N/A

>  <Target> (506)
STAT

>  <Form> (506)
Free Base

>  <CAS> (506)
111540-00-2

>  <URL> (506)
http://www.selleckchem.com/products/sta-21.html

$$$$
CC-223.cdx
csChFnd80/05071910182D

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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (507)
3096

>  <Formula> (507)
C21H27N5O3

>  <MolWeight> (507)
397.47078

>  <Cat> (507)
S7886

>  <Name> (507)
CC-223

>  <Synonyms> (507)
N/A

>  <Target> (507)
mTOR

>  <Form> (507)
Free Base

>  <CAS> (507)
1228013-30-6

>  <URL> (507)
http://www.selleckchem.com/products/cc-223.html

$$$$
PD-1PD-L1 inhibitor 1.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (508)
3102

>  <Formula> (508)
C29H33NO5

>  <MolWeight> (508)
475.57602

>  <Cat> (508)
S7911

>  <Name> (508)
PD-1/PD-L1 inhibitor 1

>  <Synonyms> (508)
N/A

>  <Target> (508)
PD-1/PD-L1

>  <Form> (508)
Free Base

>  <CAS> (508)
1675201-83-8

>  <URL> (508)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-1.html

$$$$
LJH685.cdx
csChFnd80/05071910182D

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>  <Target> (509)
S6 Kinase

>  <Form> (509)
Free Base

>  <CAS> (509)
1627710-50-2

>  <URL> (509)
http://www.selleckchem.com/products/ljh685.html

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>  <Formula> (510)
C38H40N10

>  <MolWeight> (510)
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>  <Cat> (510)
S8149

>  <Name> (510)
NSC348884

>  <Synonyms> (510)
N/A

>  <Target> (510)
p53

>  <Form> (510)
Free Base

>  <CAS> (510)
81624-55-7

>  <URL> (510)
http://www.selleckchem.com/products/nsc348884.html

$$$$
HLCL-61.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (511)
3126

>  <Formula> (511)
C23H25ClN2O

>  <MolWeight> (511)
380.9104

>  <Cat> (511)
S8209

>  <Name> (511)
HLCL-61 hydrochloride

>  <Synonyms> (511)
HLCL61

>  <Target> (511)
Histone Methyltransferase

>  <Form> (511)
Hydrochloride

>  <CAS> (511)
1158279-20-9

>  <URL> (511)
http://www.selleckchem.com/products/hlcl-61-hydrochloride.html

$$$$
PD0166285.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (512)
3133

>  <Formula> (512)
C26H27Cl2N5O2

>  <MolWeight> (512)
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>  <Cat> (512)
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>  <Name> (512)
PD0166285

>  <Synonyms> (512)
N/A

>  <Target> (512)
Wee1

>  <Form> (512)
Free Base

>  <CAS> (512)
185039-89-8

>  <URL> (512)
http://www.selleckchem.com/products/pd0166285.html

$$$$
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Wnt/beta-catenin

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847591-62-2

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http://www.selleckchem.com/products/pri-724.html

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Immunology & Inflammation

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M  END
>  <Mol_ID> (516)
3159

>  <Formula> (516)
C108H206N52O24

>  <MolWeight> (516)
2617.12524

>  <Cat> (516)
S8187

>  <Name> (516)
ReACp53

>  <Synonyms> (516)
N/A

>  <Target> (516)
p53

>  <Form> (516)
Free Base

>  <CAS> (516)
N/A

>  <URL> (516)
http://www.selleckchem.com/products/reacp53.html

$$$$
IC261.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (517)
3162

>  <Formula> (517)
C18H17NO4

>  <MolWeight> (517)
311.33188

>  <Cat> (517)
S8237

>  <Name> (517)
IC261

>  <Synonyms> (517)
SU-5607

>  <Target> (517)
Casein Kinase

>  <Form> (517)
Free Base

>  <CAS> (517)
186611-52-9

>  <URL> (517)
http://www.selleckchem.com/products/ic261.html

$$$$
GSK481.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (518)
3165

>  <Formula> (518)
C21H19N3O4

>  <MolWeight> (518)
377.39326

>  <Cat> (518)
S8169

>  <Name> (518)
GSK481

>  <Synonyms> (518)
N/A

>  <Target> (518)
TNF-alpha

>  <Form> (518)
Free Base

>  <CAS> (518)
1622849-58-4

>  <URL> (518)
http://www.selleckchem.com/products/gsk481.html

$$$$
Tyloxapol.cdx
csChFnd80/05071910182D

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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> (519)
3169

>  <Formula> (519)
C51H80O6R5

>  <MolWeight> (519)
789.1773

>  <Cat> (519)
S4578

>  <Name> (519)
Tyloxapol

>  <Synonyms> (519)
Triton WR1339

>  <Target> (519)
Others

>  <Form> (519)
Free Base

>  <CAS> (519)
25301-02-4

>  <URL> (519)
http://www.selleckchem.com/products/tyloxapol.html

$$$$
NQDI-1.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (520)
3180

>  <Formula> (520)
C19H13NO4

>  <MolWeight> (520)
319.31082

>  <Cat> (520)
S8289

>  <Name> (520)
NQDI-1

>  <Synonyms> (520)
N/A

>  <Target> (520)
Caspase

>  <Form> (520)
Free Base

>  <CAS> (520)
175026-96-7

>  <URL> (520)
http://www.selleckchem.com/products/nqdi-1.html

$$$$
Kobe0065.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (521)
3186

>  <Formula> (521)
C15H11ClF3N5O4S

>  <MolWeight> (521)
449.7921496

>  <Cat> (521)
S8303

>  <Name> (521)
Kobe0065

>  <Synonyms> (521)
N/A

>  <Target> (521)
Rho

>  <Form> (521)
Free Base

>  <CAS> (521)
436133-68-5

>  <URL> (521)
http://www.selleckchem.com/products/kobe0065.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (522)
3204

>  <Formula> (522)
C26H27F4N3O7

>  <MolWeight> (522)
569.5020928

>  <Cat> (522)
S7775

>  <Name> (522)
Emricasan (IDN-6556, PF-03491390)

>  <Synonyms> (522)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (522)
Caspase

>  <Form> (522)
Free Base

>  <CAS> (522)
254750-02-2

>  <URL> (522)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/05071910182D

 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> (523)
3206

>  <Formula> (523)
C15H10O4

>  <MolWeight> (523)
254.2375

>  <Cat> (523)
S8319

>  <Name> (523)
7,8-Dihydroxyflavone

>  <Synonyms> (523)
7,8-DHF

>  <Target> (523)
Trk receptor

>  <Form> (523)
Free Base

>  <CAS> (523)
38183-03-8

>  <URL> (523)
http://www.selleckchem.com/products/7-8-dihydroxyflavone.html

$$$$
Fatostatin.cdx
csChFnd80/05071910182D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (524)
3213

>  <Formula> (524)
C18H19BrN2S

>  <MolWeight> (524)
375.32586

>  <Cat> (524)
S8284

>  <Name> (524)
Fatostatin

>  <Synonyms> (524)
Fatostatin A

>  <Target> (524)
Others

>  <Form> (524)
hydrobromide

>  <CAS> (524)
298197-04-3

>  <URL> (524)
http://www.selleckchem.com/products/fatostatin.html

$$$$
Selonsertib (GS-4997).cdx
csChFnd80/05071910182D

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   14.9049    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5734    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1960    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 13  1  0  0  0  0
 15 19  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
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 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27  7  1  0  0  0  0
 26 28  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (525)
3214

>  <Formula> (525)
C24H24FN7O

>  <MolWeight> (525)
445.4920632

>  <Cat> (525)
S8292

>  <Name> (525)
Selonsertib (GS-4997)

>  <Synonyms> (525)
N/A

>  <Target> (525)
Caspase

>  <Form> (525)
Free Base

>  <CAS> (525)
1448428-04-3

>  <URL> (525)
http://www.selleckchem.com/products/selonsertib-gs-4997.html

$$$$
S4706 Eugenol.cdx
csChFnd80/05071910182D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0462    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8285    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422    3.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    4.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (526)
3215

>  <Formula> (526)
C10H12O2

>  <MolWeight> (526)
164.20108

>  <Cat> (526)
S4706

>  <Name> (526)
Eugenol

>  <Synonyms> (526)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (526)
Others

>  <Form> (526)
Free Base

>  <CAS> (526)
97-53-0

>  <URL> (526)
http://www.selleckchem.com/products/eugenol.html

$$$$
PRIMA-1.cdx
csChFnd80/05071910182D

 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
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    1.2252    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
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  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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  8  3  1  0  0  0  0
  5  9  2  0  0  0  0
  4 10  1  0  0  0  0
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 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (527)
3222

>  <Formula> (527)
C9H15NO3

>  <MolWeight> (527)
185.2203

>  <Cat> (527)
S7723

>  <Name> (527)
PRIMA-1

>  <Synonyms> (527)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (527)
p53

>  <Form> (527)
Free Base

>  <CAS> (527)
5608-24-2

>  <URL> (527)
http://www.selleckchem.com/products/prima-1.html

$$$$
LY333531.cdx
csChFnd80/05071910182D

 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
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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
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 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
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 16 22  1  0  0  0  0
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 25 17  1  0  0  0  0
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 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (528)
3224

>  <Formula> (528)
C28H29ClN4O3

>  <MolWeight> (528)
505.00786

>  <Cat> (528)
S7663

>  <Name> (528)
LY333531 HCl

>  <Synonyms> (528)
Ruboxistaurin

>  <Target> (528)
PKC

>  <Form> (528)
hydrochloride

>  <CAS> (528)
169939-93-9

>  <URL> (528)
http://www.selleckchem.com/products/ly333531.html

$$$$
MK-4101.cdx
csChFnd80/05071910182D

 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
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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
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   16.6881    7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8929    9.4474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1845    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3616    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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> (529)
3229

>  <Formula> (529)
C24H24F5N5O

>  <MolWeight> (529)
493.472276

>  <Cat> (529)
S8200

>  <Name> (529)
MK-4101

>  <Synonyms> (529)
N/A

>  <Target> (529)
Hedgehog/Smoothened

>  <Form> (529)
Free Base

>  <CAS> (529)
935273-79-3

>  <URL> (529)
http://www.selleckchem.com/products/mk-4101.html

$$$$
S4721 L-Glutamic acid monosodium salt.cdx
csChFnd80/05071910182D

 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
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    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  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> (530)
3232

>  <Formula> (530)
C5H8NNaO4

>  <MolWeight> (530)
169.11109

>  <Cat> (530)
S4721

>  <Name> (530)
L-Glutamic acid monosodium salt

>  <Synonyms> (530)
Monosodium glutamate|MSG

>  <Target> (530)
Others

>  <Form> (530)
sodium salt

>  <CAS> (530)
142-47-2

>  <URL> (530)
http://www.selleckchem.com/products/l-glutamic-acid-monosodium-salt.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/05071910182D

 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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    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> (531)
3233

>  <Formula> (531)
C8H12O4

>  <MolWeight> (531)
172.17848

>  <Cat> (531)
S4712

>  <Name> (531)
Diethylmaleate

>  <Target> (531)
Others

>  <Form> (531)
Free Base

>  <CAS> (531)
141-05-9

>  <URL> (531)
http://www.selleckchem.com/products/diethylmaleate.html

$$$$
GS-9620.cdx
csChFnd80/05071910182D

 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
    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 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
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    5.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0028    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
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 22 23  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30  8  1  0  0  0  0
M  END
>  <Mol_ID> (532)
3238

>  <Formula> (532)
C22H30N6O2

>  <MolWeight> (532)
410.5126

>  <Cat> (532)
S7221

>  <Name> (532)
GS-9620

>  <Synonyms> (532)
N/A

>  <Target> (532)
Others

>  <Form> (532)
Free Base

>  <CAS> (532)
1228585-88-3

>  <URL> (532)
http://www.selleckchem.com/products/gs-9620.html

$$$$
RK-33.cdx
csChFnd80/05071910182D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2307    2.4646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5415    1.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4140    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8136    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3842    2.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8091    2.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5966    4.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3842    3.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0215    4.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2339    3.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  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  2  0  0  0  0
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 30 31  1  0  0  0  0
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M  END
>  <Mol_ID> (533)
3243

>  <Formula> (533)
C23H20N6O3

>  <MolWeight> (533)
428.4433

>  <Cat> (533)
S8246

>  <Name> (533)
RK-33

>  <Synonyms> (533)
N/A

>  <Target> (533)
DNA/RNA Synthesis

>  <Form> (533)
Free Base

>  <CAS> (533)
1070773-09-9

>  <URL> (533)
http://www.selleckchem.com/products/rk-33.html

$$$$
LOXO-101.cdx
csChFnd80/05071910182D

 36 39  0  0  0  0  0  0  0  0999 V2000
    5.1544    6.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (534)
3245

>  <Formula> (534)
C21H24F2N6O6S

>  <MolWeight> (534)
526.5136664

>  <Cat> (534)
S7960

>  <Name> (534)
LOXO-101(sulfate)

>  <Synonyms> (534)
N/A

>  <Target> (534)
Trk receptor

>  <Form> (534)
sulfate

>  <CAS> (534)
1223405-08-0

>  <URL> (534)
http://www.selleckchem.com/products/loxo-101.html

$$$$
RHPS4.cdx
csChFnd80/05071910182D

 32 35  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 11 12  2  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (535)
3247

>  <Formula> (535)
C23H20F2N2O4S

>  <MolWeight> (535)
458.4777064

>  <Cat> (535)
S8118

>  <Name> (535)
RHPS 4 methosulfate

>  <Synonyms> (535)
NSC714187

>  <Target> (535)
Telomerase

>  <Form> (535)
methyl sulfate

>  <CAS> (535)
390362-78-4

>  <URL> (535)
http://www.selleckchem.com/products/rhps4-nsc714187.html

$$$$
S4707 Oleic Acid.cdx
csChFnd80/05071910182D

 20 19  0  0  0  0  0  0  0  0999 V2000
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   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (536)
3258

>  <Formula> (536)
C18H34O2

>  <MolWeight> (536)
282.46136

>  <Cat> (536)
S4707

>  <Name> (536)
Oleic Acid

>  <Synonyms> (536)
Oleate, 9-Octadecenoic Acid, Elaidoic acid

>  <Target> (536)
Others

>  <Form> (536)
Free Base

>  <CAS> (536)
112-80-1

>  <URL> (536)
http://www.selleckchem.com/products/oleic-acid.html

$$$$
GGTI 298.cdx
csChFnd80/05071910182D

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    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (537)
3265

>  <Formula> (537)
C29H34F3N3O5S

>  <MolWeight> (537)
593.6575696

>  <Cat> (537)
S7466

>  <Name> (537)
GGTI 298 TFA salt

>  <Synonyms> (537)
N/A

>  <Target> (537)
Transferase

>  <Form> (537)
trifluoroacetat

>  <CAS> (537)
1217457-86-7

>  <URL> (537)
http://www.selleckchem.com/products/ggti-298.html

$$$$
BDA-366.cdx
csChFnd80/05071910182D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (538)
3272

>  <Formula> (538)
C24H29N3O4

>  <MolWeight> (538)
423.50476

>  <Cat> (538)
S7849

>  <Name> (538)
BDA-366

>  <Synonyms> (538)
N/A

>  <Target> (538)
Bcl-2

>  <Form> (538)
Free Base

>  <CAS> (538)
1909226-00-1

>  <URL> (538)
http://www.selleckchem.com/products/bda-366.html

$$$$
untitled.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (539)
3273

>  <Formula> (539)
C38H47ClN4O4

>  <MolWeight> (539)
659.25718

>  <Cat> (539)
S7875

>  <Name> (539)
NVP-CGM097

>  <Synonyms> (539)
CGM-097, CGM 097, CGM 097, NVP CGM097

>  <Target> (539)
E3 Ligase

>  <Form> (539)
Free Base

>  <CAS> (539)
1313363-54-0

>  <URL> (539)
http://www.selleckchem.com/products/nvp-cgm097.html

$$$$
CPI-1205.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (540)
3275

>  <Formula> (540)
C27H33F3N4O3

>  <MolWeight> (540)
518.5711296

>  <Cat> (540)
S8353

>  <Name> (540)
CPI-1205

>  <Synonyms> (540)
CPI 1205, CPI1205

>  <Target> (540)
Histone Methyltransferase

>  <Form> (540)
Free Base

>  <CAS> (540)
1621862-70-1

>  <URL> (540)
http://www.selleckchem.com/products/cpi-1205.html

$$$$
NT157.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (541)
3280

>  <Formula> (541)
C16H14BrNO5S

>  <MolWeight> (541)
412.25506

>  <Cat> (541)
S8228

>  <Name> (541)
NT157

>  <Synonyms> (541)
N/A

>  <Target> (541)
IGF-1R

>  <Form> (541)
Free Base

>  <CAS> (541)
1384426-12-3

>  <URL> (541)
http://www.selleckchem.com/products/nt157.html

$$$$
MX69.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (542)
3291

>  <Formula> (542)
C27H26N2O4S

>  <MolWeight> (542)
474.57134

>  <Cat> (542)
S8403

>  <Name> (542)
MX69

>  <Synonyms> (542)
N/A

>  <Target> (542)
Mdm2

>  <Form> (542)
Free Base

>  <CAS> (542)
1005264-47-0

>  <URL> (542)
http://www.selleckchem.com/products/mx69.html

$$$$
Etomoxir (Na salt).cdx
csChFnd80/05071910182D

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Etomoxir (Na salt)

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N/A

>  <Target> (543)
Transferase

>  <Form> (543)
sodium salt

>  <CAS> (543)
828934-41-4

>  <URL> (543)
http://www.selleckchem.com/products/etomoxir-na-salt.html

$$$$
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>  <Formula> (544)
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>  <Name> (544)
JNJ-42756493 (Erdafitinib)

>  <Synonyms> (544)
N/A

>  <Target> (544)
FGFR

>  <Form> (544)
Free Base

>  <CAS> (544)
1346242-81-6

>  <URL> (544)
http://www.selleckchem.com/products/jnj-42756493-erdafitinib.html

$$$$
Apoptozole.cdx
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Apoptozole

>  <Synonyms> (545)
Apoptosis Activator VII

>  <Target> (545)
HSP

>  <Form> (545)
Free Base

>  <CAS> (545)
1054543-47-3

>  <URL> (545)
http://www.selleckchem.com/products/apoptozole.html

$$$$
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csChFnd80/05071910182D

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p53

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Free Base

>  <CAS> (546)
5291-32-7

>  <URL> (546)
http://www.selleckchem.com/products/apr-246-prima-1met.html

$$$$
CeMMEC1.cdx
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M  END
>  <Mol_ID> (547)
3308

>  <Formula> (547)
C19H17ClN2O4

>  <MolWeight> (547)
372.80228

>  <Cat> (547)
S8328

>  <Name> (547)
CeMMEC1 HCl

>  <Synonyms> (547)
N/A

>  <Target> (547)
DNA/RNA Synthesis

>  <Form> (547)
hydrochloride

>  <CAS> (547)
440662-09-9(free base)

>  <URL> (547)
http://www.selleckchem.com/products/cemmec1.html

$$$$
Monastrol.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (548)
3319

>  <Formula> (548)
C14H16N2O3S

>  <MolWeight> (548)
292.35344

>  <Cat> (548)
S8439

>  <Name> (548)
Monastrol

>  <Synonyms> (548)
N/A

>  <Target> (548)
Kinesin

>  <Form> (548)
Free Base

>  <CAS> (548)
329689-23-8

>  <URL> (548)
http://www.selleckchem.com/products/monastrol.html

$$$$
LY3039478.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (549)
3320

>  <Formula> (549)
C22H23F3N4O4

>  <MolWeight> (549)
464.4376296

>  <Cat> (549)
S7169

>  <Name> (549)
LY3039478

>  <Synonyms> (549)
N/A

>  <Target> (549)
Gamma-secretase

>  <Form> (549)
Free Base

>  <CAS> (549)
1421438-81-4

>  <URL> (549)
http://www.selleckchem.com/products/ly3039478.html

$$$$
S4741 Danshensu.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (550)
3321

>  <Formula> (550)
C9H10O5

>  <MolWeight> (550)
198.1727

>  <Cat> (550)
S4741

>  <Name> (550)
Danshensu

>  <Synonyms> (550)
Salvianic acid A

>  <Target> (550)
P450

>  <Form> (550)
Free Base

>  <CAS> (550)
76822-21-4

>  <URL> (550)
http://www.selleckchem.com/products/danshensu.html

$$$$
Capsazepine.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (551)
3323

>  <Formula> (551)
C19H21ClN2O2S

>  <MolWeight> (551)
376.90024

>  <Cat> (551)
S8137

>  <Name> (551)
Capsazepine

>  <Synonyms> (551)
N/A

>  <Target> (551)
TRPV

>  <Form> (551)
Free Base

>  <CAS> (551)
138977-28-3

>  <URL> (551)
http://www.selleckchem.com/products/capsazepine.html

$$$$
KRIBB11.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (552)
3332

>  <Formula> (552)
C13H12N6O2

>  <MolWeight> (552)
284.27338

>  <Cat> (552)
S8402

>  <Name> (552)
KRIBB11

>  <Synonyms> (552)
N/A

>  <Target> (552)
HSP (e.g. HSP90)

>  <Form> (552)
Free Base

>  <CAS> (552)
342639-96-7

>  <URL> (552)
http://www.selleckchem.com/products/kribb11.html

$$$$
Importazole.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (553)
3337

>  <Formula> (553)
C20H22N4

>  <MolWeight> (553)
318.41548

>  <Cat> (553)
S8446

>  <Name> (553)
Importazole

>  <Synonyms> (553)
N/A

>  <Target> (553)
Others

>  <Form> (553)
Free Base

>  <CAS> (553)
662163-81-7

>  <URL> (553)
http://www.selleckchem.com/products/importazole.html

$$$$
PNU-74654.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (554)
3340

>  <Formula> (554)
C19H16N2O3

>  <MolWeight> (554)
320.34194

>  <Cat> (554)
S8429

>  <Name> (554)
PNU-74654

>  <Synonyms> (554)
N/A

>  <Target> (554)
Wnt/beta-catenin

>  <Form> (554)
Free Base

>  <CAS> (554)
113906-27-7

>  <URL> (554)
http://www.selleckchem.com/products/pnu-74654.html

$$$$
LY2857785.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (555)
3346

>  <Formula> (555)
C26H36N6O

>  <MolWeight> (555)
448.60364

>  <Cat> (555)
S7511

>  <Name> (555)
LY2857785

>  <Synonyms> (555)
N/A

>  <Target> (555)
CDK

>  <Form> (555)
Free Base

>  <CAS> (555)
1619903-54-6

>  <URL> (555)
http://www.selleckchem.com/products/ly2857785.html

$$$$
BH3I-1.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (556)
3347

>  <Formula> (556)
C15H14BrNO3S2

>  <MolWeight> (556)
400.31056

>  <Cat> (556)
S8177

>  <Name> (556)
BH3I-1

>  <Synonyms> (556)
N/A

>  <Target> (556)
Bcl-2

>  <Form> (556)
Free Base

>  <CAS> (556)
300817-68-9

>  <URL> (556)
http://www.selleckchem.com/products/bh3i-1.html

$$$$
JTE-013.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (557)
3348

>  <Formula> (557)
C17H19Cl2N7O

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408.28506

>  <Cat> (557)
S7182

>  <Name> (557)
JTE-013

>  <Synonyms> (557)
N/A

>  <Target> (557)
S1P Receptor

>  <Form> (557)
Free Base

>  <CAS> (557)
383150-41-2

>  <URL> (557)
http://www.selleckchem.com/products/jte-013.html

$$$$
ONO-4059 (GS-4059).cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (558)
3357

>  <Formula> (558)
C25H23ClN6O3

>  <MolWeight> (558)
490.94152

>  <Cat> (558)
S8166

>  <Name> (558)
ONO-4059 (GS-4059) hydrochloride

>  <Synonyms> (558)
N/A

>  <Target> (558)
BTK

>  <Form> (558)
hydrochloride

>  <CAS> (558)
1439901-97-9

>  <URL> (558)
http://www.selleckchem.com/products/ono-4059-gs-4059.html

$$$$
Salermide.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (559)
3358

>  <Formula> (559)
C26H22N2O2

>  <MolWeight> (559)
394.46508

>  <Cat> (559)
S8460

>  <Name> (559)
Salermide

>  <Synonyms> (559)
N/A

>  <Target> (559)
Sirtuin

>  <Form> (559)
Free Base

>  <CAS> (559)
1105698-15-4

>  <URL> (559)
http://www.selleckchem.com/products/salermide.html

$$$$
ABBV-075 (Mivebresib).cdx
csChFnd80/05071910182D

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>  <Mol_ID> (560)
3362

>  <Formula> (560)
C22H19F2N3O4S

>  <MolWeight> (560)
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>  <Cat> (560)
S8400

>  <Name> (560)
ABBV-075 (Mivebresib)

>  <Synonyms> (560)
N/A

>  <Target> (560)
Epigenetic Reader Domain

>  <Form> (560)
Free Base

>  <CAS> (560)
1445993-26-9

>  <URL> (560)
http://www.selleckchem.com/products/mivebresib-abbv-075.html

$$$$
NCB-0846.cdx
csChFnd80/05071910182D

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NCB-0846

>  <Synonyms> (561)
N/A

>  <Target> (561)
Wnt/beta-catenin

>  <Form> (561)
Free Base

>  <CAS> (561)
1792999-26-8

>  <URL> (561)
http://www.selleckchem.com/products/ncb-0846.html

$$$$
Bioymifi.cdx
csChFnd80/05071910182D

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3368

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C22H12BrN3O4S

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>  <Name> (562)
Bioymifi

>  <Synonyms> (562)
N/A

>  <Target> (562)
TNF-alpha

>  <Form> (562)
Free Base

>  <CAS> (562)
1420071-30-2

>  <URL> (562)
http://www.selleckchem.com/products/bioymifi.html

$$$$
B02.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (563)
3372

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C22H17N3O

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B02

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N/A

>  <Target> (563)
DNA/RNA Synthesis

>  <Form> (563)
Free Base

>  <CAS> (563)
1290541-46-6

>  <URL> (563)
http://www.selleckchem.com/products/b02.html

$$$$
OTS964.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (564)
3373

>  <Formula> (564)
C23H26Cl2N2O2S

>  <MolWeight> (564)
465.43574

>  <Cat> (564)
S7648

>  <Name> (564)
OTS964

>  <Synonyms> (564)
N/A

>  <Target> (564)
Others

>  <Form> (564)
dihydrochloride

>  <CAS> (564)
1338545-07-5(HCl salt)

>  <URL> (564)
http://www.selleckchem.com/products/ots964.html

$$$$
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M  END
>  <Mol_ID> (565)
3380

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C24H27NO5S

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S8432

>  <Name> (565)
Troglitazone (CS-045)

>  <Synonyms> (565)
Rezulin, Romglizone, Prelay, CS-045, CS045, CS 045, Romozin

>  <Target> (565)
PPAR

>  <Form> (565)
Free Base

>  <CAS> (565)
97322-87-7

>  <URL> (565)
http://www.selleckchem.com/products/troglitazone-cs-045.html

$$$$
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>  <Formula> (566)
C20H23ClN6O2

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>  <Cat> (566)
S8523

>  <Name> (566)
GSK2256098

>  <Synonyms> (566)
GTPL7939

>  <Target> (566)
FAK

>  <Form> (566)
Free Base

>  <CAS> (566)
1224887-10-8

>  <URL> (566)
http://www.selleckchem.com/products/gsk2256098.html

$$$$
Cl-amidine.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (567)
3390

>  <Formula> (567)
C16H20ClF3N4O4

>  <MolWeight> (567)
424.8026096

>  <Cat> (567)
S8141

>  <Name> (567)
Cl-amidine

>  <Synonyms> (567)
N/A

>  <Target> (567)
Immunology & Inflammation related

>  <Form> (567)
trifluoroacetate

>  <CAS> (567)
1043444-18-3

>  <URL> (567)
http://www.selleckchem.com/products/cl-amidine.html

$$$$
KPT-8602.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (568)
3395

>  <Formula> (568)
C17H10F6N6O

>  <MolWeight> (568)
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>  <Name> (568)
KPT-8602

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Eltanexor

>  <Target> (568)
XPO1

>  <Form> (568)
free base

>  <CAS> (568)
1642300-52-4

>  <URL> (568)
http://www.selleckchem.com/products/kpt-8602.html

$$$$
ARS-853.cdx
csChFnd80/05071910182D

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free base

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1629268-00-3

>  <URL> (569)
http://www.selleckchem.com/products/ars-853.html

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csChFnd80/05071910182D

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M  END
>  <Mol_ID> (570)
3399

>  <Formula> (570)
C58H78N8O8

>  <MolWeight> (570)
1015.28872

>  <Cat> (570)
S7362

>  <Name> (570)
AZD5582

>  <Synonyms> (570)
N/A

>  <Target> (570)
cIAP, XIAP,  cIAP2

>  <Form> (570)
free base

>  <CAS> (570)
1258392-53-8

>  <URL> (570)
http://www.selleckchem.com/products/azd5582.html

$$$$
CRT0066101.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (571)
3400

>  <Formula> (571)
C18H24Cl2N6O

>  <MolWeight> (571)
411.32876

>  <Cat> (571)
S8366

>  <Name> (571)
CRT0066101

>  <Synonyms> (571)
N/A

>  <Target> (571)
PKD1,PKD3,PKD2

>  <Form> (571)
dihydrochloride 

>  <CAS> (571)
1883545-60-5

>  <URL> (571)
http://www.selleckchem.com/products/crt0066101.html

$$$$
Ac-DEVD-CHO.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (572)
3402

>  <Formula> (572)
C20H30N4O11

>  <MolWeight> (572)
502.4724

>  <Cat> (572)
S7901

>  <Name> (572)
Ac-DEVD-CHO

>  <Synonyms> (572)
Caspase-3 Inhibitor I, N-Ac-Asp-Glu-Val-Asp-CHO

>  <Target> (572)
Caspase

>  <Form> (572)
free base

>  <CAS> (572)
169332-60-9

>  <URL> (572)
http://www.selleckchem.com/products/ac-devd-cho.html

$$$$
Lixisenatide.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (573)
3408

>  <Formula> (573)
C215H347N61O65S

>  <MolWeight> (573)
4858.49038

>  <Cat> (573)
S8517

>  <Name> (573)
Lixisenatide

>  <Synonyms> (573)
Lyxumia, Adlyxin, ZP10A peptide, AVE0010

>  <Target> (573)
GLP-1R

>  <Form> (573)
free base

>  <CAS> (573)
827033-10-3

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

$$$$
3BDO.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (574)
3418

>  <Formula> (574)
C18H17NO5

>  <MolWeight> (574)
327.33128

>  <Cat> (574)
S8317

>  <Name> (574)
3BDO

>  <Synonyms> (574)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (574)
FKBP1A

>  <Form> (574)
free base

>  <CAS> (574)
890405-51-3

>  <URL> (574)
http://www.selleckchem.com/products/3bdo.html

$$$$
GSK2982772.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (575)
3421

>  <Formula> (575)
C20H19N5O3

>  <MolWeight> (575)
377.39656

>  <Cat> (575)
S8484

>  <Name> (575)
GSK2982772

>  <Synonyms> (575)
N/A

>  <Target> (575)
human RIP1

>  <Form> (575)
free base

>  <CAS> (575)
1622848-92-3

>  <URL> (575)
http://www.selleckchem.com/products/gsk2982772.html

$$$$
TAK-659.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (576)
3427

>  <Formula> (576)
C17H22ClFN6O

>  <MolWeight> (576)
380.8475832

>  <Cat> (576)
S8442

>  <Name> (576)
TAK-659

>  <Synonyms> (576)
N/A

>  <Target> (576)
Syk,FLT3,ZAP-70,JAK3,VEGFR2

>  <Form> (576)
hydrochloride 

>  <CAS> (576)
1952251-28-3

>  <URL> (576)
http://www.selleckchem.com/products/tak-659.html

$$$$
Marinopyrrole A (Maritoclax).cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (577)
3429

>  <Formula> (577)
C22H12Cl4N2O4

>  <MolWeight> (577)
510.15368

>  <Cat> (577)
S7126

>  <Name> (577)
Marinopyrrole A (Maritoclax)

>  <Synonyms> (577)
N/A

>  <Target> (577)
Mcl-1

>  <Form> (577)
free base

>  <CAS> (577)
1227962-62-0

>  <URL> (577)
http://www.selleckchem.com/products/marinopyrrole-a-maritoclax.html

$$$$
FX1.cdx
csChFnd80/05071910182D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (578)
3433

>  <Formula> (578)
C14H9ClN2O4S2

>  <MolWeight> (578)
368.81526

>  <Cat> (578)
S8591

>  <Name> (578)
FX1

>  <Synonyms> (578)
N/A

>  <Target> (578)
BCL6 BTB

>  <Form> (578)
free base

>  <CAS> (578)
1426138-42-2

>  <URL> (578)
http://www.selleckchem.com/products/fx1.html

$$$$
GSK'872 (GSK2399872A).cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (579)
3435

>  <Formula> (579)
C19H17N3O2S2

>  <MolWeight> (579)
383.48718

>  <Cat> (579)
S8465

>  <Name> (579)
GSK'872 (GSK2399872A)

>  <Synonyms> (579)
N/A

>  <Target> (579)
RIP3K

>  <Form> (579)
Free base

>  <CAS> (579)
1346546-69-7

>  <URL> (579)
http://www.selleckchem.com/products/GSK872-GSK2399872A.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/05071910182D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (580)
3439

>  <Formula> (580)
C2HCl2NaO2

>  <MolWeight> (580)
150.92391

>  <Cat> (580)
S8615

>  <Name> (580)
Sodium dichloroacetate (DCA)

>  <Synonyms> (580)
bichloroacetic acid, BCA

>  <Target> (580)
PDK

>  <Form> (580)
sodium salt

>  <CAS> (580)
2156-56-1

>  <URL> (580)
http://www.selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
HJC0152.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (581)
3441

>  <Formula> (581)
C15H14Cl3N3O4

>  <MolWeight> (581)
406.64836

>  <Cat> (581)
S8561

>  <Name> (581)
HJC0152

>  <Synonyms> (581)
N/A

>  <Target> (581)
STAT3

>  <Form> (581)
hydrochloride

>  <CAS> (581)
1420290-99-8

>  <URL> (581)
http://www.selleckchem.com/products/hjc0152.html

$$$$
LW 6.cdx
csChFnd80/05071910182D

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LW 6

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HIF-1¦Á

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free base

>  <CAS> (582)
934593-90-5

>  <URL> (582)
http://www.selleckchem.com/products/lw-6.html

$$$$
Gilteritinib (ASP2215).cdx
csChFnd80/05071910182D

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C29H44N8O3

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>  <Name> (583)
Gilteritinib (ASP2215)

>  <Synonyms> (583)
N/A

>  <Target> (583)
FLT3,Axl 

>  <Form> (583)
free base

>  <CAS> (583)
1254053-43-4

>  <URL> (583)
http://www.selleckchem.com/products/gilteritinib-asp2215.html

$$$$
ROC-325.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (584)
3456

>  <Formula> (584)
C28H27ClN4OS

>  <MolWeight> (584)
503.05818

>  <Cat> (584)
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>  <Name> (584)
ROC-325

>  <Synonyms> (584)
N/A

>  <Target> (584)
Autophagy

>  <Form> (584)
free base

>  <CAS> (584)
1859141-26-6

>  <URL> (584)
http://www.selleckchem.com/products/roc-325.html

$$$$
Chk2 Inhibitor II (BML-277).cdx
csChFnd80/05071910182D

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3457

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>  <Cat> (585)
S8632

>  <Name> (585)
Chk2 Inhibitor II (BML-277)

>  <Synonyms> (585)
N/A

>  <Target> (585)
Chk2

>  <Form> (585)
free base

>  <CAS> (585)
516480-79-8

>  <URL> (585)
http://www.selleckchem.com/products/chk2-inhibitor-2-bml-277.html

$$$$
S3619 Citicoline sodium.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (586)
3460

>  <Formula> (586)
C14H25N4NaO11P2

>  <MolWeight> (586)
510.305792

>  <Cat> (586)
S3619

>  <Name> (586)
Citicoline sodium

>  <Synonyms> (586)
CDP-choline

>  <Target> (586)
Others

>  <Form> (586)
sodium salt

>  <CAS> (586)
33818-15-4

>  <URL> (586)
http://www.selleckchem.com/products/citicoline-sodium.html

$$$$
LYN-1604.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (587)
3480

>  <Formula> (587)
C33H45Cl4N3O2

>  <MolWeight> (587)
657.5413

>  <Cat> (587)
S8597

>  <Name> (587)
LYN-1604

>  <Synonyms> (587)
N/A

>  <Target> (587)
ULK1

>  <Form> (587)
dihydrochloride

>  <CAS> (587)
2088939-99-3(free base)

>  <URL> (587)
http://www.selleckchem.com/products/lyn-1604.html

$$$$
EAD1.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (588)
3486

>  <Formula> (588)
C26H28Cl2F3N7O2

>  <MolWeight> (588)
598.4474296

>  <Cat> (588)
S8576

>  <Name> (588)
EAD1

>  <Synonyms> (588)
N/A

>  <Target> (588)
Autophagy

>  <Form> (588)
Trifluoroacetate

>  <CAS> (588)
1644388-26-0(free base)

>  <URL> (588)
http://www.selleckchem.com/products/ead1.html

$$$$
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3487

>  <Formula> (589)
C19H22N6S

>  <MolWeight> (589)
366.48318

>  <Cat> (589)
S8580

>  <Name> (589)
COTI-2

>  <Synonyms> (589)
N/A

>  <Target> (589)
p53 mutants

>  <Form> (589)
free base

>  <CAS> (589)
1039455-84-9

>  <URL> (589)
http://www.selleckchem.com/products/coti-2.html

$$$$
S3614 Lupeol.cdx
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>  <Mol_ID> (590)
3496

>  <Formula> (590)
C30H50O

>  <MolWeight> (590)
426.7174

>  <Cat> (590)
S3614

>  <Name> (590)
Lupeol

>  <Synonyms> (590)
(3¦Â,13¦Î)-Lup-20(29)-en-3-ol, Clerodol, Monogynol B, Fagarasterol, Farganasterol

>  <Target> (590)
Others

>  <Form> (590)
free base

>  <CAS> (590)
545-47-1

>  <URL> (590)
http://www.selleckchem.com/products/lupeol.html

$$$$
iCRT3.cdx
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>  <Mol_ID> (591)
3498

>  <Formula> (591)
C23H26N2O2S

>  <MolWeight> (591)
394.52974

>  <Cat> (591)
S8647

>  <Name> (591)
iCRT3

>  <Synonyms> (591)
N/A

>  <Target> (591)
Wnt/¦Â-catenin

>  <Form> (591)
free base

>  <CAS> (591)
901751-47-1

>  <URL> (591)
http://www.selleckchem.com/products/icrt3.html

$$$$

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 58 42  1  6  0  0  0
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 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
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 62 63  1  0  0  0  0
 63 58  1  0  0  0  0
 61 64  1  6  0  0  0
 59 65  1  1  0  0  0
 60 66  1  1  0  0  0
 62 67  1  1  0  0  0
 68 41  1  1  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 68  1  0  0  0  0
 72 74  1  1  0  0  0
 73 75  1  6  0  0  0
 71 76  1  6  0  0  0
 19 77  2  0  0  0  0
 19 78  1  0  0  0  0
M  END
>  <Mol_ID> (592)
3505

>  <Formula> (592)
C52H86O21

>  <MolWeight> (592)
1047.22664

>  <Cat> (592)
S5151

>  <Name> (592)
Gypenoside

>  <Synonyms> (592)
N/A

>  <Target> (592)
Others

>  <URL> (592)
http://www.selleckchem.com/products/gypenoside.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/05071910182D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2554    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8227   10.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6248    9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5297    1.9087    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (593)
3507

>  <Formula> (593)
C21H25ClN2O2

>  <MolWeight> (593)
372.8884

>  <Cat> (593)
S8483

>  <Name> (593)
CBL0137(CBL-0137)

>  <Synonyms> (593)
CBLC137, Curaxin 137

>  <Target> (593)
FACT,p53,NF-¦ÊB 

>  <Form> (593)
hydrochloride

>  <CAS> (593)
1197397-89-9

>  <URL> (593)
http://www.selleckchem.com/products/cbl0137-cbl-0137.html

$$$$
S5139 Methyl Dihydrojasmonate.cdx
csChFnd80/05071910182D

 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
    2.3263    3.7523    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4566    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379    2.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    4.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885    4.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    6.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    5.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587    2.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4621    5.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8735    7.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2357    7.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (594)
3511

>  <Formula> (594)
C13H22O3

>  <MolWeight> (594)
226.31198

>  <Cat> (594)
S5139

>  <Name> (594)
Methyl Dihydrojasmonate

>  <Synonyms> (594)
Hedione, Kharismal

>  <Target> (594)
Others

>  <Form> (594)
free base

>  <CAS> (594)
24851-98-7

>  <URL> (594)
http://www.selleckchem.com/products/methyl-dihydrojasmonate.html

$$$$
S5138 Citral.cdx
csChFnd80/05071910182D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (595)
3512

>  <Formula> (595)
C10H16O

>  <MolWeight> (595)
152.23344

>  <Cat> (595)
S5138

>  <Name> (595)
Citral

>  <Synonyms> (595)
Geranialdehyde

>  <Target> (595)
Others

>  <Form> (595)
free base

>  <CAS> (595)
5392-40-5

>  <URL> (595)
http://www.selleckchem.com/products/citral.html

$$$$
S5103 lutein.cdx
csChFnd80/05071910182D

 42 43  0  0  0  0  0  0  0  0999 V2000
   26.6707    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8840    2.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6707    4.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4562    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0970    2.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9846    1.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7822    1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8872    4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4563    4.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2458    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0970    4.2108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0297    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3171    4.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8201    2.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0297    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6036    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3941    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1776    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9682    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1776    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7516    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5422    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3257    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8997    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1163    4.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6903    2.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4737    2.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    2.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218    2.0811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4077    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041    3.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    3.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 35 40  1  0  0  0  0
 36 41  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
  8  3  1  0  0  0  0
M  END
>  <Mol_ID> (596)
3517

>  <Formula> (596)
C40H56O2

>  <MolWeight> (596)
568.87144

>  <Cat> (596)
S5103

>  <Name> (596)
lutein

>  <Synonyms> (596)
Xanthophyll, Xantofyl

>  <Target> (596)
Others

>  <Form> (596)
free base

>  <CAS> (596)
127-40-2

>  <URL> (596)
http://www.selleckchem.com/products/iutein.html

$$$$
S3761 Eucalyptol.cdx
csChFnd80/05071910182D

 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> (597)
3519

>  <Formula> (597)
C10H18O

>  <MolWeight> (597)
154.24932

>  <Cat> (597)
S3761

>  <Name> (597)
Eucalyptol

>  <Synonyms> (597)
1,8-cineol; 1,8-cineole|cajeputol; 1,8-epoxy-p-menthane; 1,8-oxido-p-menthane; cineol; cineole

>  <Target> (597)
Others

>  <Form> (597)
free base

>  <CAS> (597)
470-82-6

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

$$$$
S3763 Cinnamaldehyde.cdx
csChFnd80/05071910182D

 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
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    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> (598)
3521

>  <Formula> (598)
C9H8O

>  <MolWeight> (598)
132.15922

>  <Cat> (598)
S3763

>  <Name> (598)
Cinnamaldehyde

>  <Synonyms> (598)
N/A

>  <Target> (598)
TRPA1

>  <Form> (598)
free base

>  <CAS> (598)
14371-10-9

>  <URL> (598)
http://www.selleckchem.com/products/cinnamaldehyde.html

$$$$
ONC212.cdx
csChFnd80/05071910182D

 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
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   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
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 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> (599)
3525

>  <Formula> (599)
C24H23F3N4O

>  <MolWeight> (599)
440.4608296

>  <Cat> (599)
S8673

>  <Name> (599)
ONC212

>  <Synonyms> (599)
N/A

>  <Target> (599)
Others

>  <Form> (599)
free base

>  <CAS> (599)
1807861-48-8

>  <URL> (599)
http://www.selleckchem.com/products/onc212.html

$$$$
S3871 Muscone.cdx
csChFnd80/05071910182D

 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
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 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> (600)
3534

>  <Formula> (600)
C16H30O

>  <MolWeight> (600)
238.4088

>  <Cat> (600)
S3871

>  <Name> (600)
Muscone

>  <Synonyms> (600)
3-Methylcyclopentadecanone, Methylexaltone

>  <Target> (600)
Immunology & Inflammation

>  <Form> (600)
free base

>  <CAS> (600)
541-91-3

>  <URL> (600)
http://www.selleckchem.com/products/muscone.html

$$$$
S3893 Bornyl acetate.cdx
csChFnd80/05071910182D

 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
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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
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  2  7  1  6  0  0  0
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  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
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  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> (601)
3537

>  <Formula> (601)
C12H20O2

>  <MolWeight> (601)
196.286

>  <Cat> (601)
S3893

>  <Name> (601)
Bornyl acetate

>  <Synonyms> (601)
 Isobornyl acetate, Bornyl acetic ether, 2-Camphanol acetate

>  <Target> (601)
Immunology & Inflammation

>  <Form> (601)
free base

>  <CAS> (601)
76-49-3

>  <URL> (601)
http://www.selleckchem.com/products/bornyl-acetate.html

$$$$
WT161.cdx
csChFnd80/05071910182D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    7.0000    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  9  1  0  0  0  0
  8 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  8  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (602)
3544

>  <Formula> (602)
C27H30N4O3

>  <MolWeight> (602)
458.5521

>  <Cat> (602)
S8495

>  <Name> (602)
WT161

>  <Synonyms> (602)
N/A

>  <Target> (602)
HDAC1,2,6

>  <Form> (602)
free base

>  <CAS> (602)
1206731-57-8

>  <URL> (602)
http://www.selleckchem.com/products/wt161.html

$$$$
BTSA1.cdx
csChFnd80/05071910182D

 30 34  0  0  0  0  0  0  0  0999 V2000
    6.4012    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (603)
3545

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C21H14N6OS2

>  <MolWeight> (603)
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BTSA1

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N/A

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Bax

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free base

>  <CAS> (603)
314761-14-3

>  <URL> (603)
http://www.selleckchem.com/products/btsa1.html

$$$$
H3B-6527.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (604)
3549

>  <Formula> (604)
C29H34Cl2N8O4

>  <MolWeight> (604)
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>  <Cat> (604)
S8675

>  <Name> (604)
H3B-6527

>  <Synonyms> (604)
N/A

>  <Target> (604)
FGFR4

>  <Form> (604)
free base

>  <CAS> (604)
1702259-66-2

>  <URL> (604)
http://www.selleckchem.com/products/h3b-6527.html

$$$$
S3852 L-Theanine.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (605)
3557

>  <Formula> (605)
C7H14N2O3

>  <MolWeight> (605)
174.19766

>  <Cat> (605)
S3852

>  <Name> (605)
L-Theanine

>  <Synonyms> (605)
N/A

>  <Target> (605)
Others

>  <Form> (605)
free base

>  <CAS> (605)
3081-61-6

>  <URL> (605)
http://www.selleckchem.com/products/l-theanine.html

$$$$
S5144 Neferine.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (606)
3559

>  <Formula> (606)
C38H44N2O6

>  <MolWeight> (606)
624.76576

>  <Cat> (606)
S5144

>  <Name> (606)
Neferine

>  <Synonyms> (606)
(R)-1,2-Dimethoxyaporphine

>  <Target> (606)
Others

>  <Form> (606)
free base

>  <CAS> (606)
2292-16-2

>  <URL> (606)
http://www.selleckchem.com/products/neferine.html

$$$$
Takinib.cdx
csChFnd80/05071910182D

 24 26  0  0  0  0  0  0  0  0999 V2000
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   10.8792    6.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7792    7.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 23  2  0  0  0  0
 18 24  2  0  0  0  0
M  END
>  <Mol_ID> (607)
3566

>  <Formula> (607)
C18H18N4O2

>  <MolWeight> (607)
322.36112

>  <Cat> (607)
S8663

>  <Name> (607)
Takinib

>  <Synonyms> (607)
EDHS-206

>  <Target> (607)
TAK1,IRAK4,IRAK1

>  <Form> (607)
free base

>  <CAS> (607)
1111556-37-6

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

$$$$
CA3.cdx
csChFnd80/05071910182D

 33 37  0  0  0  0  0  0  0  0999 V2000
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   10.5014    5.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7046    3.0174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6733    3.3820    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3880    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (608)
3567

>  <Formula> (608)
C23H27N3O5S2

>  <MolWeight> (608)
489.60758

>  <Cat> (608)
S8661

>  <Name> (608)
CA3

>  <Synonyms> (608)
N/A

>  <Target> (608)
YAP/TEAD interaction

>  <Form> (608)
free base

>  <CAS> (608)
300802-28-2

>  <URL> (608)
http://www.selleckchem.com/products/ca3.html

$$$$
S4791 S-allyl-L-cysteine.cdx
csChFnd80/05071910182D

 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
  3  7  2  0  0  0  0
  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> (609)
3574

>  <Formula> (609)
C6H11NO2S

>  <MolWeight> (609)
161.22204

>  <Cat> (609)
S4791

>  <Name> (609)
S-allyl-L-cysteine

>  <Synonyms> (609)
S-Allylcysteine

>  <Target> (609)
Others

>  <Form> (609)
free base

>  <CAS> (609)
21593-77-1

>  <URL> (609)
http://www.selleckchem.com/products/s-allyl-l-cysteine.html

$$$$
S5113 Propyl gallate.cdx
csChFnd80/05071910182D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6298    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    5.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6881    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (610)
3599

>  <Formula> (610)
C10H12O5

>  <MolWeight> (610)
212.19928

>  <Cat> (610)
S5113

>  <Name> (610)
Propyl gallate

>  <Synonyms> (610)
Gallic acid propyl esterZ, n-Propyl gallate

>  <Target> (610)
Others

>  <Form> (610)
free base

>  <CAS> (610)
121-79-9

>  <URL> (610)
http://www.selleckchem.com/products/propyl-gallate.html

$$$$
S4827 Manganese chloride.cdx
csChFnd80/05071910182D

  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> (611)
3683

>  <Formula> (611)
Cl2Mn

>  <MolWeight> (611)
125.844049

>  <Cat> (611)
S4827

>  <Name> (611)
Manganese chloride

>  <Synonyms> (611)
N/A

>  <Target> (611)
Others

>  <Form> (611)
free base

>  <CAS> (611)
2145076

>  <URL> (611)
http://selleckchem.com/products/manganese-chloride.html

$$$$
S4957 Linalool.cdx
csChFnd80/05071910182D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (612)
3691

>  <Formula> (612)
C10H18O

>  <MolWeight> (612)
154.24932

>  <Cat> (612)
S4957

>  <Name> (612)
Linalool

>  <Synonyms> (612)
Phantol

>  <Target> (612)
NMDAR

>  <Form> (612)
free base

>  <CAS> (612)
78-70-6

>  <URL> (612)
http://selleckchem.com/products/linalool.html

$$$$
KPT-9274.cdx
csChFnd80/05071910182D

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    0.0000    5.4539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.3539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    2.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7277    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5277    3.8249    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
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 29 24  1  0  0  0  0
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 44 23  1  0  0  0  0
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M  END
>  <Mol_ID> (613)
3696

>  <Formula> (613)
C35H29F3N4O3

>  <MolWeight> (613)
610.6249696

>  <Cat> (613)
S8444

>  <Name> (613)
KPT-9274

>  <Synonyms> (613)
N/A

>  <Target> (613)
NAMPT,PAK

>  <Form> (613)
free base

>  <CAS> (613)
1643913-93-2

>  <URL> (613)
http://selleckchem.com/products/kpt-9274.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/05071910182D

 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
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 17 21  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (614)
3724

>  <Formula> (614)
C20H20N8Na2O5

>  <MolWeight> (614)
498.40294

>  <Cat> (614)
S5097

>  <Name> (614)
Methotrexate disodium

>  <Synonyms> (614)
N/A

>  <Target> (614)
DHFR,Dehydrogenase

>  <Form> (614)
disodium salt

>  <CAS> (614)
7413-34-5

>  <URL> (614)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5215 Abacavir.cdx
csChFnd80/05071910182D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.8365    7.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313    6.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4170    7.8220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883    7.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5889    4.6392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4106    6.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   10.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    3.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    5.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   11.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9130    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421    1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
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 10  5  1  1  0  0  0
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 18 20  1  1  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (615)
3775

>  <Formula> (615)
C14H18N6O

>  <MolWeight> (615)
286.33232

>  <Cat> (615)
S5215

>  <Name> (615)
Abacavir

>  <Synonyms> (615)
N/A

>  <Target> (615)
Reverse Transcriptase

>  <Form> (615)
free base

>  <CAS> (615)
136470-78-5

>  <URL> (615)
http://selleckchem.com/products/abacavir.html

$$$$
bpV (HOpic).cdx
csChFnd80/05071910182D

 18 19  0  0  0  0  0  0  0  0999 V2000
   13.5013    3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (616)
3842

>  <Formula> (616)
C6H4K2NO8V

>  <MolWeight> (616)
347.23596

>  <Cat> (616)
S8651

>  <Name> (616)
bpV (HOpic)

>  <Synonyms> (616)
Bisperoxovanadium(HOpic)

>  <Target> (616)
PTEN

>  <Form> (616)
potassium 

>  <CAS> (616)
722494-26-0

>  <URL> (616)
http://selleckchem.com/products/bpv-hopic.html

$$$$
79-6 (CID5721353, BCL6 inhibitor).cdx
csChFnd80/05071910182D

 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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 13 15  1  0  0  0  0
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 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
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  1 23  1  0  0  0  0
  8 24  2  0  0  0  0
 14 25  2  0  0  0  0
 12 26  2  0  0  0  0
M  END
>  <Mol_ID> (617)
3843

>  <Formula> (617)
C15H9BrN2O6S2

>  <MolWeight> (617)
457.27576

>  <Cat> (617)
S8250

>  <Name> (617)
79-6 (CID5721353, BCL6 inhibitor)

>  <Synonyms> (617)
N/A

>  <Target> (617)
Bcl-6

>  <CAS> (617)
301356-95-6

>  <URL> (617)
http://selleckchem.com/products/79-6-cid5721353-bcl6-inhibitor.html

$$$$
PK11007.cdx
csChFnd80/05071910182D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  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
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (618)
3848

>  <Formula> (618)
C6H5ClN2O4S

>  <MolWeight> (618)
236.6329

>  <Cat> (618)
S8728

>  <Name> (618)
PK11007

>  <Synonyms> (618)
N/A

>  <Target> (618)
p53

>  <Form> (618)
free base

>  <CAS> (618)
38275-34-2

>  <URL> (618)
http://selleckchem.com/products/pk11007.html

$$$$
S5327 Meisoindigo.cdx
csChFnd80/05071910182D

 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
    4.5793    4.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.1294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.5205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    4.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    7.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  7  5  1  0  0  0  0
 12  5  2  0  0  0  0
  8  6  2  0  0  0  0
 14  6  1  0  0  0  0
  7 10  1  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 16  9  2  0  0  0  0
 17 10  2  0  0  0  0
 18 14  2  0  0  0  0
 15 19  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  2  0  0  0  0
M  END
>  <Mol_ID> (619)
3875

>  <Formula> (619)
C17H12N2O2

>  <MolWeight> (619)
276.28938

>  <Cat> (619)
S5327

>  <Name> (619)
Meisoindigo

>  <Synonyms> (619)
N-Methylisoindigotin, Methylisoindigotin, Dian III

>  <Target> (619)
Others

>  <Form> (619)
free base

>  <CAS> (619)
97207-47-1

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

$$$$
S5452 Sanguinarine chloride.cdx
csChFnd80/05071910182D

 26 30  0  0  0  0  0  0  0  0999 V2000
    5.7157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    3.6373    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8525    3.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852    1.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1315    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3547    5.2983    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 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> (620)
3942

>  <Formula> (620)
C20H14ClNO4

>  <MolWeight> (620)
367.78246

>  <Cat> (620)
S5452

>  <Name> (620)
Sanguinarine chloride

>  <Synonyms> (620)
N/A

>  <Target> (620)
phosphatase

>  <Form> (620)
chloride 

>  <CAS> (620)
5578-73-4

>  <URL> (620)
http://selleckchem.com/products/sanguinarine-chloride.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/05071910182D

 44 47  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1258    7.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    8.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    7.7088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    6.3081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9127    5.6077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1259    6.3082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4868    5.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985    3.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.2081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2685    3.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2685    2.0984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4837    1.3968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6956    2.0965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9036    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4837    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    4.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    9.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7002   10.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127    4.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3387    5.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5510    6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7635    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9759    6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3993    6.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3993    7.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1886    8.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9782    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6138    8.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6133    5.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
  3  6  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  1  0  0  0
 22 20  1  6  0  0  0
 17 20  1  1  0  0  0
 31 32  1  0  0  0  0
 15 31  1  1  0  0  0
 18 33  1  6  0  0  0
 35 36  1  0  0  0  0
 34 35  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 37 42  2  0  0  0  0
 40 43  1  0  0  0  0
 39 44  1  0  0  0  0
 36 37  1  0  0  0  0
 19 34  1  1  0  0  0
 16  5  1  6  0  0  0
M  END
>  <Mol_ID> (621)
3948

>  <Formula> (621)
C29H36O15

>  <MolWeight> (621)
624.58714

>  <Cat> (621)
S5458

>  <Name> (621)
Verbascoside

>  <Synonyms> (621)
Acteoside, Kusaginin

>  <Target> (621)
Immunology & Inflammation related

>  <Form> (621)
free base

>  <CAS> (621)
61276-17-3

>  <URL> (621)
http://selleckchem.com/products/verbascoside.html

$$$$
S5579 Chelidonic acid.cdx
csChFnd80/05071910182D

 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> (622)
4011

>  <Formula> (622)
C7H4O6

>  <MolWeight> (622)
184.10306

>  <Cat> (622)
S5579

>  <Name> (622)
Chelidonic acid

>  <Synonyms> (622)
Jerva acid, Jervaic acid, ¦Ã-Pyrone-2,6-dicarboxylic acid

>  <Target> (622)
Immunology & Inflammation related

>  <Form> (622)
free base

>  <CAS> (622)
99-32-1

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

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/05071910182D

 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
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M  END
>  <Mol_ID> (623)
4013

>  <Formula> (623)
C9H14ClN3O5

>  <MolWeight> (623)
279.67756

>  <Cat> (623)
S5582

>  <Name> (623)
Cytarabine hydrochloride

>  <Synonyms> (623)
N/A

>  <Target> (623)
DNA/RNA Synthesis

>  <Form> (623)
hydrochloride 

>  <CAS> (623)
69-74-9

>  <URL> (623)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S5272 Toceranib phosphate.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (624)
4056

>  <Formula> (624)
C22H28FN4O6P

>  <MolWeight> (624)
494.4530842

>  <Cat> (624)
S5272

>  <Name> (624)
Toceranib phosphate

>  <Synonyms> (624)
SU11654

>  <Target> (624)
PDGFR¦Â

>  <Form> (624)
phosphate 

>  <CAS> (624)
874819-74-6

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

$$$$
S5712 Zofenopril calcium.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (625)
4086

>  <Formula> (625)
C44H44CaN2O8S4

>  <MolWeight> (625)
897.16676

>  <Cat> (625)
S5712

>  <Name> (625)
Zofenopril calcium

>  <Form> (625)
calcium salt

>  <CAS> (625)
81938-43-4 

$$$$
S5559 Tetrahydropalmatine.cdx
csChFnd80/05071910182D

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 19  8  1  0  0  0  0
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 16  9  1  0  0  0  0
  6  2  1  0  0  0  0
 13 12  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (626)
4095

>  <Formula> (626)
C21H25NO4

>  <MolWeight> (626)
355.4275

>  <Cat> (626)
S5559

>  <Name> (626)
Tetrahydropalmatine

>  <Form> (626)
free base

>  <CAS> (626)
2934-97-6

$$$$
Apremilast (CC-10004).cdx
csChFnd80/05071910182D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2040    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3915    2.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3711    9.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3736    7.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0711    6.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3736    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5922    3.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  6  1  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
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  4  1  0  0  0  0
  1  2  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 17  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  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
 19 32  2  0  0  0  0
M  END
>  <Mol_ID> (627)
4130

>  <Formula> (627)
C22H24N2O7S

>  <MolWeight> (627)
460.50016

>  <Cat> (627)
S8034

>  <Name> (627)
Apremilast (CC-10004)
Apremilast (CC-10004)

>  <Synonyms> (627)
N/A

>  <Target> (627)
PDE

>  <Form> (627)
Free Base

>  <CAS> (627)
608141-41-9

>  <URL> (627)
http://www.selleckchem.com/products/apremilast-cc-10004.html

$$$$
S9388 (+)-Praeruptorin A.cdx
csChFnd80/05071910182D

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.6123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8498    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.8123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.3123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    4.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.8123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.2123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  2  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 18 20  2  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (628)
4159

>  <Formula> (628)
C21H22O7

>  <MolWeight> (628)
386.39518

>  <Cat> (628)
S9388

>  <Name> (628)
(+)-Praeruptorin A

>  <Form> (628)
free base

>  <CAS> (628)
73069-27-9

$$$$

csChFnd80/05071910182D

 41 45  0  0  0  0  0  0  0  0999 V2000
    7.8249    5.9643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8249    4.5640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5250    7.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8168    3.5722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4893    6.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6661    5.2642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4893    4.1296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7372    7.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1619    8.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1651    3.2090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1166    2.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5201    3.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5120    4.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8750    5.9189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1375    7.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0532    6.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4649    1.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 17  1  0  0  0  0
 17 14  1  0  0  0  0
 14 18  1  1  0  0  0
 17 18  1  1  0  0  0
  7 19  1  1  0  0  0
  6 20  1  1  0  0  0
  1 21  1  1  0  0  0
  2 22  1  6  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
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 30 31  2  0  0  0  0
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 38 33  1  0  0  0  0
 21 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <Mol_ID> (629)
4178

>  <Formula> (629)
C32H40O8

>  <MolWeight> (629)
552.6552

>  <Cat> (629)
S9410

>  <Name> (629)
Euphorbia factor L1

>  <CAS> (629)
76376-43-7

$$$$
S9412 Flavokawain B.cdx
csChFnd80/05071910182D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    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
    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
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
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  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
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 13 15  1  0  0  0  0
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 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
  6 21  1  0  0  0  0
M  END
>  <Mol_ID> (630)
4180

>  <Formula> (630)
C17H16O4

>  <MolWeight> (630)
284.30654

>  <Cat> (630)
S9412

>  <Name> (630)
Flavokawain B

>  <Form> (630)
free base

>  <CAS> (630)
1775-97-9

$$$$
S9080 Anhydroicaritin.cdx
csChFnd80/05071910182D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Anhydroicaritin

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free base

>  <CAS> (631)
118525-40-9

$$$$
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csChFnd80/05071910182D

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4276

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>  <MolWeight> (632)
634.45278

>  <Cat> (632)
S9090

>  <Name> (632)
Corilagin

>  <Form> (632)
free base

>  <CAS> (632)
23094-69-1

$$$$
S9097 Alisol B Acetate.cdx
csChFnd80/05071910182D

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>  <Mol_ID> (633)
4283

>  <Formula> (633)
C32H50O5

>  <MolWeight> (633)
514.7364

>  <Cat> (633)
S9097

>  <Name> (633)
Alisol B Acetate

>  <Form> (633)
free base

>  <CAS> (633)
26575-95-1

$$$$
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csChFnd80/05071910182D

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>  <CAS> (635)
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M  END
>  <Mol_ID> (636)
4393

>  <Formula> (636)
C58H94O26

>  <MolWeight> (636)
1207.35136

>  <Cat> (636)
S9213

>  <Name> (636)
Jujuboside A

>  <Form> (636)
free base

>  <CAS> (636)
55466-04-1

$$$$
S9276 Alisol B.cdx
csChFnd80/05071910182D

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M  END
>  <Mol_ID> (637)
4455

>  <Formula> (637)
C30H48O4

>  <MolWeight> (637)
472.69972

>  <Cat> (637)
S9276

>  <Name> (637)
Alisol B

>  <Form> (637)
free base

>  <CAS> (637)
18649-93-9

$$$$

csChFnd80/05071910182D

 39 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (638)
4458

>  <Formula> (638)
C31H38O7

>  <MolWeight> (638)
522.62922

>  <Cat> (638)
S9279

>  <Name> (638)
Euphorbia factor L3

>  <Form> (638)
free base

>  <CAS> (638)
218916-52-0

$$$$
S9305 Toosendanin.cdx
csChFnd80/05071910182D

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free base

>  <CAS> (639)
58812-37-6

$$$$
S9315 Praeruptorin A.cdx
csChFnd80/05071910182D

 28 30  0  0  0  0  0  0  0  0999 V2000
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4494

>  <Formula> (640)
C21H22O7

>  <MolWeight> (640)
386.39518

>  <Cat> (640)
S9315

>  <Name> (640)
Praeruptorin A

>  <Form> (640)
free base

>  <CAS> (640)
73069-25-7

$$$$
S9321 Topotecan.cdx
csChFnd80/05071910182D

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C23H23N3O5

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>  <Cat> (641)
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Topotecan

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free base

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123948-87-8

$$$$
S5600 Flavokawain A.cdx
csChFnd80/05071910182D

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4564

>  <Formula> (642)
C18H18O5

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>  <Cat> (642)
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Flavokawain A

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ABCG2

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free base

>  <CAS> (642)
3420-72-2

>  <URL> (642)
http://selleckchem.com/products/.html

$$$$
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csChFnd80/05071910182D

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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 23  1  0  0  0  0
 14 17  1  0  0  0  0
  9 12  1  0  0  0  0
  2  9  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 33  1  0  0  0  0
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M  END
>  <Mol_ID> (643)
4657

>  <Formula> (643)
C22H27Cl2N7O2S

>  <MolWeight> (643)
524.46648

>  <Cat> (643)
S5254

>  <Name> (643)
Dasatinib hydrochloride

>  <Synonyms> (643)
BMS 354825 hydrochloride

>  <Target> (643)
Abl/Src

>  <Form> (643)
hydrochloride 

>  <CAS> (643)
854001-07-3

>  <URL> (643)
http://selleckchem.com/products/.html

$$$$
GI254023X.cdx
csChFnd80/05071910182D

 28 28  0  0  0  0  0  0  0  0999 V2000
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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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   12.1244    3.5000    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
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  6  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 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> (644)
4662

>  <Formula> (644)
C21H33N3O4

>  <MolWeight> (644)
391.50442

>  <Cat> (644)
S8660

>  <Name> (644)
GI254023X

>  <Synonyms> (644)
GI 4023

>  <Target> (644)
Immunology & Inflammation related

>  <Form> (644)
free base

>  <CAS> (644)
260264-93-5

>  <URL> (644)
http://selleckchem.com/products/gi254023x.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/05071910182D

 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
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3904    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2516    8.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7598    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640    8.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8946    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1975    9.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 14  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (645)
4682

>  <Formula> (645)
C20H21N3O2

>  <MolWeight> (645)
335.39964

>  <Cat> (645)
S8049

>  <Name> (645)
Tubastatin A

>  <Target> (645)
others

>  <CAS> (645)
1252003-15-8

>  <URL> (645)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

csChFnd80/05071910182D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.7921    1.5112    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    1.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    3.3477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9659    2.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124    5.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    5.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5731    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4682    2.6624    0.0000 C   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
  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  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
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 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> (646)
4815

>  <Formula> (646)
C16H17BrN2S

>  <MolWeight> (646)
349.28858

>  <Cat> (646)
S5791

>  <Name> (646)
Cyclic Pifithrin-¦Á hydrobromide 

>  <Synonyms> (646)
N/A

>  <Target> (646)
p53

>  <Form> (646)
hydrobromide 

>  <CAS> (646)
511296-88-1

>  <URL> (646)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/05071910182D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1999    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0308    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8538    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0308    2.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  2  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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 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
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 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> (647)
4820

>  <Formula> (647)
C15H11Cl2NO3

>  <MolWeight> (647)
324.15874

>  <Cat> (647)
S5800

>  <Name> (647)
Alda 1

>  <Synonyms> (647)
N/A

>  <Target> (647)
Dehydrogenase

>  <Form> (647)
Free Base

>  <CAS> (647)
349438-38-6

>  <URL> (647)
http://www.selleckchem.com/products/alda-1.html

$$$$

csChFnd80/05071910182D

 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
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   12.1674    1.3332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9527    3.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4984    2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3855    1.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8542    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (648)
4884

>  <Formula> (648)
C8H16N2O4

>  <MolWeight> (648)
204.22364

>  <Cat> (648)
S5905

>  <Name> (648)
Suberohydroxamic acid

>  <Synonyms> (648)
suberic bishydroxamic acid

>  <Target> (648)
HDAC

>  <Form> (648)
Free Base

>  <CAS> (648)
38937-66-5

>  <URL> (648)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/05071910182D

 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
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    6.0641    7.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8480    5.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
 18  9  2  0  0  0  0
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M  END
>  <Mol_ID> (649)
4890

>  <Formula> (649)
C21H16N2O2S

>  <MolWeight> (649)
360.42894

>  <Cat> (649)
S5913

>  <Name> (649)
Cambinol

>  <Synonyms> (649)
N/A

>  <Target> (649)
TNF-alpha

>  <Form> (649)
Free Base

>  <CAS> (649)
14513-15-6

>  <URL> (649)
http://www.selleckchem.com/products/cambinol.html

$$$$

csChFnd80/05071910182D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (650)
4897

>  <Formula> (650)
C24H24N2O3

>  <MolWeight> (650)
388.45896

>  <Cat> (650)
S5920

>  <Name> (650)
CA-5f

>  <Synonyms> (650)
N/A

>  <Target> (650)
Autophagy

>  <Form> (650)
Free Base

>  <CAS> (650)
1370032-19-1

>  <URL> (650)
http://www.selleckchem.com/products/ca-5f.html

$$$$

csChFnd80/05071910182D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (651)
4907

>  <Formula> (651)
C13H15N3O2S

>  <MolWeight> (651)
277.3421

>  <Cat> (651)
S5933

>  <Name> (651)
K 858

>  <Synonyms> (651)
N/A

>  <Target> (651)
Kinesin

>  <Form> (651)
Free Base

>  <CAS> (651)
72926-24-0

>  <URL> (651)
http://www.selleckchem.com/products/k858.html

$$$$

csChFnd80/05071910182D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (652)
4922

>  <Formula> (652)
C13H12ClN3O2

>  <MolWeight> (652)
277.70628

>  <Cat> (652)
S8641

>  <Name> (652)
Nec-1s (7-Cl-O-Nec1)

>  <Synonyms> (652)
Necrostatin-1 stable

>  <Target> (652)
TNF-alpha

>  <Form> (652)
Free Base

>  <CAS> (652)
852391-15-2

>  <URL> (652)
http://www.selleckchem.com/products/nec-1s-7-cl-o-nec1.html

$$$$

csChFnd80/05071910182D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (653)
4928

>  <Formula> (653)
C20H21N3O5S

>  <MolWeight> (653)
415.46284

>  <Cat> (653)
S8714

>  <Name> (653)
INCB057643

>  <Synonyms> (653)
N/A

>  <Target> (653)
Epigenetic Reader Do

>  <Form> (653)
Free Base

>  <CAS> (653)
1820889-23-3

>  <URL> (653)
http://www.selleckchem.com/products/incb057643.html

$$$$

csChFnd80/05071910182D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
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4932

>  <Formula> (654)
C25H25F3N6O4S

>  <MolWeight> (654)
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>  <Cat> (654)
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>  <Name> (654)
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>  <Synonyms> (654)
N/A

>  <Target> (654)
Others

>  <Form> (654)
Free Base

>  <CAS> (654)
1570496-34-2

>  <URL> (654)
http://www.selleckchem.com/products/iacs-010759-iacs-10759.html

$$$$

csChFnd80/05071910182D

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>  <Mol_ID> (655)
4935

>  <Formula> (655)
C30H30O12

>  <MolWeight> (655)
582.552

>  <Cat> (655)
S8744

>  <Name> (655)
PHY34

>  <Synonyms> (655)
N/A

>  <Target> (655)
Autophagy

>  <Form> (655)
Free Base

>  <CAS> (655)
2130033-55-3

>  <URL> (655)
http://www.selleckchem.com/products/phy34.html

$$$$

csChFnd80/05071910182D

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M  END
>  <Mol_ID> (656)
4940

>  <Formula> (656)
C19H15N3O6S

>  <MolWeight> (656)
413.4039

>  <Cat> (656)
S8754

>  <Name> (656)
Alofanib(RPT835)

>  <Synonyms> (656)
N/A

>  <Target> (656)
FGFR

>  <Form> (656)
Free Base

>  <CAS> (656)
1612888-66-0

>  <URL> (656)
http://www.selleckchem.com/products/alofanib-rpt835.html

$$$$

csChFnd80/05071910182D

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M  END
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4943

>  <Formula> (657)
C43H42N4O6

>  <MolWeight> (657)
710.81678

>  <Cat> (657)
S8759

>  <Name> (657)
S55746 (S 055746,BCL201)

>  <Synonyms> (657)
N/A

>  <Target> (657)
Bcl-2

>  <Form> (657)
Free Base

>  <CAS> (657)
1448584-12-0

>  <URL> (657)
http://www.selleckchem.com/products/s55746-s055746-bcl201.html

$$$$

csChFnd80/05071910182D

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M  END
>  <Mol_ID> (658)
4946

>  <Formula> (658)
C26H23FN8O

>  <MolWeight> (658)
482.5122232

>  <Cat> (658)
S8764

>  <Name> (658)
IITZ-01

>  <Synonyms> (658)
N/A

>  <Target> (658)
Autophagy

>  <Form> (658)
Free Base

>  <CAS> (658)
1807988-47-1

>  <URL> (658)
http://www.selleckchem.com/products/iitz-01.html

$$$$

csChFnd80/05071910182D

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M  END
>  <Mol_ID> (659)
4951

>  <Formula> (659)
C24H24N4O

>  <MolWeight> (659)
384.47356

>  <Cat> (659)
S8775

>  <Name> (659)
HS-1371

>  <Synonyms> (659)
N/A

>  <Target> (659)
Serine/threonin kina

>  <Form> (659)
Free Base

>  <CAS> (659)
2158197-70-5

>  <URL> (659)
http://www.selleckchem.com/products/hs-1371.html

$$$$

csChFnd80/05071910182D

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>  <Mol_ID> (660)
4954

>  <Formula> (660)
C19H21N3O3S

>  <MolWeight> (660)
371.45334

>  <Cat> (660)
S8789

>  <Name> (660)
SSE15206

>  <Synonyms> (660)
N/A

>  <Target> (660)
Microtubule Associat

>  <Form> (660)
Free Base

>  <CAS> (660)
1370046-40-4

>  <URL> (660)
http://www.selleckchem.com/products/sse15206.html

$$$$

csChFnd80/05071910182D

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   14.5262    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9530    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1665    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3658    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5722    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    9.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9990    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4189    6.2931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6935   12.5931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4800   14.6884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2666   13.9899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4800   16.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8999   11.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602   14.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8999   14.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1134   12.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3658    4.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1594    3.4993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9459    4.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7326    3.4993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7326    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9459    1.3969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1594    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9459    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5191    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5191    1.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3658    1.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3127    3.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
  2 13  1  0  0  0  0
  6 14  1  0  0  0  0
 15 12  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  1 20  2  0  0  0  0
  1 21  1  0  0  0  0
 11 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 25 19  1  1  0  0  0
 26 21  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 25  1  0  0  0  0
 30 37  1  1  0  0  0
 28 38  1  1  0  0  0
 35 39  1  1  0  0  0
 33 40  1  1  0  0  0
 31 41  1  6  0  0  0
 29 42  1  6  0  0  0
 34 43  1  6  0  0  0
 36 44  1  6  0  0  0
 38 45  1  0  0  0  0
 46 45  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 50 52  1  1  0  0  0
 48 53  1  1  0  0  0
 51 54  1  6  0  0  0
 49 55  1  6  0  0  0
 53 56  1  0  0  0  0
 40 57  1  0  0  0  0
 58 57  1  1  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 58  1  0  0  0  0
 62 64  1  1  0  0  0
 60 65  1  1  0  0  0
 61 66  1  6  0  0  0
 63 67  1  6  0  0  0
 65 68  1  0  0  0  0
M  END
>  <Mol_ID> (661)
5009

>  <Formula> (661)
C44H64O24

>  <MolWeight> (661)
976.96456

>  <Cat> (661)
S9511

>  <Name> (661)
Crocin I

>  <Synonyms> (661)
N/A

>  <Target> (661)
Others

>  <Form> (661)
Free Base

>  <CAS> (661)
94238-00-3

>  <URL> (661)
http://www.selleckchem.com/products/crocin-i.html

$$$$

csChFnd80/05071910182D

 37 41  0  0  0  0  0  0  0  0999 V2000
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    1.2127    1.9127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    0.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.9123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.8241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0625    1.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    3.3122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0627    4.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
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 13 14  1  6  0  0  0
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M  END
>  <Mol_ID> (662)
5017

>  <Formula> (662)
C30H48O4

>  <MolWeight> (662)
472.69972

>  <Cat> (662)
S9562

>  <Name> (662)
Pomolic acid

>  <Synonyms> (662)
N/A

>  <Target> (662)
Others

>  <Form> (662)
Free Base

>  <CAS> (662)
13849-91-7

>  <URL> (662)
http://www.selleckchem.com/products/pomolic-acid.html

$$$$

csChFnd80/05071910182D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  6 10  2  0  0  0  0
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  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (663)
5141

>  <Formula> (663)
C7H9N5

>  <MolWeight> (663)
163.17986

>  <Cat> (663)
S6088

>  <Name> (663)
6-(Dimethylamino)purine

>  <Synonyms> (663)
N,N-Dimethyladenine

>  <Target> (663)
Serine/threonin kina

>  <Form> (663)
free base

>  <CAS> (663)
938-55-6

>  <URL> (663)
http://www.selleck.cn/products/6-dimethylamino-purine.html

$$$$

csChFnd80/05071910182D

  8  7  0  0  0  0  0  0  0  0999 V2000
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    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
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  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (664)
5197

>  <Formula> (664)
C5H8O3

>  <MolWeight> (664)
116.11522

>  <Cat> (664)
S6243

>  <Name> (664)
Ethyl pyruvate

>  <Synonyms> (664)
CTI-01

>  <Target> (664)
Immunology & Inflamm

>  <Form> (664)
free base

>  <CAS> (664)
617-35-6

>  <URL> (664)
http://www.selleck.cn/products/ethyl-pyruvate.html

$$$$

csChFnd80/05071910182D

 38 43  0  0  0  0  0  0  0  0999 V2000
    4.6406    7.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0655    7.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    8.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    6.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2199    7.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    8.3584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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c-Met

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free base

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1116743-46-4

>  <URL> (665)
http://www.selleck.cn/products/sar125844.html

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free base

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1799711-21-9

>  <URL> (666)
http://www.selleck.cn/products/bet1.html

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>  <URL> (667)
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>  <Synonyms> (668)
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Epigenetic Reader Do

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free base

>  <CAS> (668)
1950634-92-0

>  <URL> (668)
http://www.selleck.cn/products/dbet6.html

$$$$

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>  <Synonyms> (669)
N/A

>  <Target> (669)
Autophagy

>  <Form> (669)
free base

>  <CAS> (669)
1462249-75-7

>  <URL> (669)
http://www.selleck.cn/products/pfk158.html

$$$$

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N/A

>  <Target> (670)
Autophagy

>  <Form> (670)
free base

>  <CAS> (670)
1872387-43-3

>  <URL> (670)
http://www.selleck.cn/products/dc661.html

$$$$
