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>  <Mol_ID> (2)
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796967-16-3

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

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ARRY-142886 

>  <Target> (4)
MEK

>  <Form> (4)
Free Base

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

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

$$$$
untitled.cdx
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S1013

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Bortezomib (Velcade)

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MG-341, PS-341

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Proteasome

>  <Form> (5)
Free Base

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

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

$$$$
CI1040.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (6)
11

>  <Formula> (6)
C17H14ClF2IN2O2

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S1020

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

>  <Synonyms> (6)
N/A 

>  <Target> (6)
MEK 

>  <Form> (6)
Free Base

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

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

$$$$
Dasatinib.cdx
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12

>  <Formula> (7)
C22H26ClN7O2S

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Dasatinib

>  <Synonyms> (7)
BMS-354825

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

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

>  <URL> (7)
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$$$$
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>  <Mol_ID> (8)
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C53H84NO14P

>  <MolWeight> (8)
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S1022

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Deforolimus (MK-8669) 

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AP23573, MK-8669

>  <Target> (8)
mTOR

>  <Form> (8)
Free Base

>  <CAS> (8)
572924-54-0

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

$$$$
untitled.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (9)
15

>  <Formula> (9)
C22H24ClFN4O3

>  <MolWeight> (9)
446.9023632

>  <Cat> (9)
S1025

>  <Name> (9)
Gefitinib (ZD1839)

>  <Synonyms> (9)
N/A

>  <Target> (9)
EGFR

>  <Form> (9)
Free Base

>  <CAS> (9)
184475-35-2

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

$$$$
Lapatinib Ditosylate.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (10)
17

>  <Formula> (10)
C43H42ClFN4O10S3

>  <MolWeight> (10)
925.4607832

>  <Cat> (10)
S1028

>  <Name> (10)
Lapatinib (GW-572016) Ditosylate

>  <Synonyms> (10)
GW-57201

>  <Target> (10)
EGFR, HER2

>  <Form> (10)
Ditosylat

>  <CAS> (10)
388082-77-7

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

$$$$
untitled.cdx
csChFnd80/05312116332D

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TNF-alpha

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Free Base

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191732-72-6

>  <URL> (11)
http://www.selleckchem.com/products/Lenalidomide.html

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HDAC 

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Free Base

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404950-80-7

>  <URL> (12)
http://www.selleckchem.com/products/LBH-589.html

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MEK 

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391210-10-9

>  <URL> (13)
http://www.selleckchem.com/products/PD-0325901.html

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HDAC 

>  <Form> (14)
Free Base

>  <CAS> (14)
935881-37-1

>  <URL> (14)
http://www.selleckchem.com/products/AR-42-HDAC-42.html

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DNA-PK, PI3K, mTOR

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>  <CAS> (15)
371935-74-9

>  <URL> (15)
http://www.selleckchem.com/products/PI-103.html

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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (16)
27

>  <Formula> (16)
C51H79NO13

>  <MolWeight> (16)
914.17186

>  <Cat> (16)
S1039

>  <Name> (16)
Rapamycin (Sirolimus)

>  <Synonyms> (16)
N/A 

>  <Target> (16)
mTOR 

>  <Form> (16)
Free Base

>  <CAS> (16)
53123-88-9

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

$$$$

csChFnd80/05312116332D

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M  END
>  <Mol_ID> (17)
28

>  <Formula> (17)
C28H24ClF3N4O6S

>  <MolWeight> (17)
637.0265696

>  <Cat> (17)
S1040

>  <Name> (17)
Sorafenib Tosylate

>  <Synonyms> (17)
Bay 43-9006 

>  <Target> (17)
VEGFR, PDGFR, Raf

>  <Form> (17)
Tosylate

>  <CAS> (17)
475207-59-1

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

$$$$

csChFnd80/05312116332D

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M  END
>  <Mol_ID> (18)
30

>  <Formula> (18)
C26H33FN4O7

>  <MolWeight> (18)
532.5612232

>  <Cat> (18)
S1042

>  <Name> (18)
Sunitinib Malate

>  <Synonyms> (18)
N/A

>  <Target> (18)
VEGFR, PDGFR, c-Kit, Flt

>  <Form> (18)
Malate

>  <CAS> (18)
341031-54-7

>  <URL> (18)
http://www.selleckchem.com/products/Sunitinib-Malate-(Sutent).html

$$$$
vorinostat.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (19)
31

>  <Formula> (19)
C14H20N2O3

>  <MolWeight> (19)
264.3202

>  <Cat> (19)
S1047

>  <Name> (19)
Vorinostat (SAHA, MK0683)

>  <Synonyms> (19)
SAHA, MK0683, suberoylanilide hydroxamic acid

>  <Target> (19)
HDAC

>  <Form> (19)
Free Base

>  <CAS> (19)
149647-78-9

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

$$$$
untitled.cdx
csChFnd80/05312116332D

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  3  9  1  0  0  0  0
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 20  9  1  0  0  0  0
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M  END
>  <Mol_ID> (20)
32

>  <Formula> (20)
C23H28N8OS

>  <MolWeight> (20)
464.58642

>  <Cat> (20)
S1048

>  <Name> (20)
VX-680 (MK-0457, Tozasertib)

>  <Synonyms> (20)
N/A 

>  <Target> (20)
Aurora Kinase

>  <Form> (20)
Free Base

>  <CAS> (20)
639089-54-6

>  <URL> (20)
http://www.selleckchem.com/products/VX-680(MK-0457).html

$$$$
Y-27632 2HCL.cdx
csChFnd80/05312116332D

 20 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (21)
33

>  <Formula> (21)
C14H23Cl2N3O

>  <MolWeight> (21)
320.25792

>  <Cat> (21)
S1049

>  <Name> (21)
Y-27632 2HCl

>  <Synonyms> (21)
N/A

>  <Target> (21)
ROCK

>  <Form> (21)
Dihydrochloride

>  <CAS> (21)
129830-38-2

>  <URL> (21)
http://www.selleckchem.com/products/Y-27632.html

$$$$
untitled.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (22)
34

>  <Formula> (22)
C19H20N4O2S2

>  <MolWeight> (22)
400.5177

>  <Cat> (22)
S1052

>  <Name> (22)
Elesclomol (STA-4783)

>  <Synonyms> (22)
STA-4783

>  <Target> (22)
HSP

>  <Form> (22)
Free Base

>  <CAS> (22)
488832-69-5

>  <URL> (22)
http://www.selleckchem.com/products/Elesclomol.html

$$$$
untitled.cdx
csChFnd80/05312116332D

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C21H20N4O3

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Entinostat (MS-275, SNDX-275)

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SNDX-275

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HDAC 

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Free Base

>  <CAS> (23)
209783-80-2

>  <URL> (23)
http://www.selleckchem.com/products/MS-275.html

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untitled.cdx
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>  <Mol_ID> (24)
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C32H29N5O2

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Enzastaurin (LY317615)

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N/A 

>  <Target> (24)
PKC 

>  <Form> (24)
Free Base

>  <CAS> (24)
170364-57-5

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

$$$$
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>  <Mol_ID> (25)
37

>  <Formula> (25)
C21H23N3O4S

>  <MolWeight> (25)
413.49002

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S1057

>  <Name> (25)
Obatoclax mesylate (GX15-070)

>  <Synonyms> (25)
N/A 

>  <Target> (25)
Bcl-2 

>  <Form> (25)
Mesylate

>  <CAS> (25)
803712-79-0

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

$$$$
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>  <Mol_ID> (26)
39

>  <Formula> (26)
C30H30Cl2N4O4

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S1061

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Nutlin-3

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Mdm2

>  <Form> (26)
Free Base

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548472-68-0

>  <URL> (26)
http://www.selleckchem.com/products/Nutlin-3.html

$$$$
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40

>  <Formula> (27)
C28H30N6OS

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498.6424

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S1064

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Masitinib (AB1010)

>  <Synonyms> (27)
N/A 

>  <Target> (27)
c-Kit, PDGFR, FGFR, FAK

>  <Form> (27)
Free Base

>  <CAS> (27)
790299-79-5

>  <URL> (27)
http://www.selleckchem.com/products/Masitinib-(AB1010).html

$$$$
untitled.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (28)
41

>  <Formula> (28)
C23H27N7O3S2

>  <MolWeight> (28)
513.63558

>  <Cat> (28)
S1065

>  <Name> (28)
Pictilisib (GDC-0941)

>  <Synonyms> (28)
RG7321

>  <Target> (28)
PI3K 

>  <Form> (28)
Free Base

>  <CAS> (28)
957054-30-7

>  <URL> (28)
http://www.selleckchem.com/products/GDC-0941.html

$$$$
NVP-AUY922 .cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (29)
43

>  <Formula> (29)
C26H31N3O5

>  <MolWeight> (29)
465.54144

>  <Cat> (29)
S1069

>  <Name> (29)
Luminespib (AUY-922, NVP-AUY922)

>  <Synonyms> (29)
VER-52296

>  <Target> (29)
HSP

>  <Form> (29)
Free Base

>  <CAS> (29)
747412-49-3

>  <URL> (29)
http://www.selleckchem.com/products/NVP-AUY922.html

$$$$
1.cdx
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>  <Mol_ID> (30)
44

>  <Formula> (30)
C19H21F2N7O2

>  <MolWeight> (30)
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>  <Cat> (30)
S1072

>  <Name> (30)
ZSTK474

>  <Synonyms> (30)
N/A

>  <Target> (30)
PI3K 

>  <Form> (30)
Free Base

>  <CAS> (30)
475110-96-4

>  <URL> (30)
http://www.selleckchem.com/products/ZSTK474.html

$$$$
1.cdx
csChFnd80/05312116332D

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GSK-3 

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Free Base

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280744-09-4

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http://www.selleckchem.com/products/SB-216763.html

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C20H14FN3O

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SB202190 (FHPI)

>  <Synonyms> (32)
N/A

>  <Target> (32)
p38 MAPK 

>  <Form> (32)
Free Base

>  <CAS> (32)
152121-30-7

>  <URL> (32)
http://www.selleckchem.com/products/SB-202190.html

$$$$

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>  <Mol_ID> (33)
48

>  <Formula> (33)
C25H23Cl2N5O

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S1078

>  <Name> (33)
MK-2206 dihydrochloride

>  <Synonyms> (33)
N/A

>  <Target> (33)
Akt

>  <Form> (33)
Dihydrochloride

>  <CAS> (33)
1032350-13-2

>  <URL> (33)
http://www.selleckchem.com/products/MK-2206.html

$$$$
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>  <Mol_ID> (34)
49

>  <Formula> (34)
C28H30ClN5O4S

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PKI-SU11274

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c-Met 

>  <Form> (34)
Free Base

>  <CAS> (34)
658084-23-2

>  <URL> (34)
http://www.selleckchem.com/products/SU11274.html

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HDAC 

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414864-00-9

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IGF-1R

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475488-23-4

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HDAC 

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783355-60-2

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http://www.selleckchem.com/products/PCI-24781.html

$$$$
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IGF-1R

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Free Base

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1089283-49-7

>  <URL> (38)
http://www.selleckchem.com/products/GSK1904529A.html

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C20H17Cl3N4

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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

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212141-51-0

>  <URL> (39)
http://www.selleckchem.com/products/Vatalanib,Dihydrochloride-Salt.html

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Aurora Kinase

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Free Base

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331771-20-1

>  <URL> (40)
http://www.selleckchem.com/products/ZM-447439.html

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>  <Target> (41)
PI3K 

>  <Form> (41)
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>  <CAS> (41)
154447-36-6

>  <URL> (41)
http://www.selleckchem.com/products/LY294002.html

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742112-33-0

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http://www.selleckchem.com/products/OSU-03012.html

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827318-97-8

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755038-02-9

>  <URL> (44)
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mTOR

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Free Base

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159351-69-6

>  <URL> (45)
http://www.selleckchem.com/products/Everolimus(RAD001).html

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75

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C33H35NO6S

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877877-35-5

>  <URL> (46)
http://www.selleckchem.com/products/TW-37.html

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HDAC 

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726169-73-9

>  <URL> (47)
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>  <URL> (48)
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>  <Mol_ID> (49)
79

>  <Formula> (49)
C27H20ClFN4O4

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>  <Name> (49)
MLN8237 (Alisertib)

>  <Synonyms> (49)
Alisertib

>  <Target> (49)
Aurora Kinase

>  <Form> (49)
Free Base

>  <CAS> (49)
1028486-01-2

>  <URL> (49)
http://www.selleckchem.com/products/MLN8237.html

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>  <Mol_ID> (50)
80

>  <Formula> (50)
C28H24FN3O5

>  <MolWeight> (50)
501.5056632

>  <Cat> (50)
S1119

>  <Name> (50)
Cabozantinib (XL184, BMS-907351)

>  <Synonyms> (50)
N/A

>  <Target> (50)
VEGFR, c-Met, Flt, Tie-2, c-Kit

>  <Form> (50)
Free Base

>  <CAS> (50)
849217-68-1

>  <URL> (50)
http://www.selleckchem.com/products/XL184.html

$$$$
AT9283.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (51)
81

>  <Formula> (51)
C19H23N7O2

>  <MolWeight> (51)
381.43162

>  <Cat> (51)
S1134

>  <Name> (51)
AT9283

>  <Synonyms> (51)
N/A

>  <Target> (51)
Bcr-Abl, JAK, Aurora Kinase

>  <Form> (51)
Free Base

>  <CAS> (51)
896466-04-9

>  <URL> (51)
http://www.selleckchem.com/products/AT9283.html

$$$$
untitled.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (52)
84

>  <Formula> (52)
C31H43N3O8

>  <MolWeight> (52)
585.68842

>  <Cat> (52)
S1141

>  <Name> (52)
17-AAG (Tanespimycin)

>  <Synonyms> (52)
N/A 

>  <Target> (52)
HSP

>  <Form> (52)
Free Base

>  <CAS> (52)
75747-14-7

>  <URL> (52)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

$$$$
17-DMAG.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (53)
86

>  <Formula> (53)
C32H49ClN4O8

>  <MolWeight> (53)
653.20646

>  <Cat> (53)
S1142

>  <Name> (53)
17-DMAG HCl (Alvespimycin)

>  <Synonyms> (53)
NSC 707545 

>  <Target> (53)
HSP

>  <Form> (53)
Hydrochloride

>  <CAS> (53)
467214-21-7

>  <URL> (53)
http://www.selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

$$$$
AG-490.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (54)
87

>  <Formula> (54)
C17H14N2O3

>  <MolWeight> (54)
294.30466

>  <Cat> (54)
S1143

>  <Name> (54)
AG-490 (Tyrphostin B42)

>  <Synonyms> (54)
N/A

>  <Target> (54)
JAK, EGFR

>  <Form> (54)
Free Base

>  <CAS> (54)
133550-30-8 

>  <URL> (54)
http://www.selleckchem.com/products/AG-490.html

$$$$
untitled.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (55)
89

>  <Formula> (55)
C17H24N4O2S2

>  <MolWeight> (55)
380.52806

>  <Cat> (55)
S1145

>  <Name> (55)
SNS-032 (BMS-387032)

>  <Synonyms> (55)
BMS-387032

>  <Target> (55)
CDK 

>  <Form> (55)
Free Base

>  <CAS> (55)
345627-80-7

>  <URL> (55)
http://www.selleckchem.com/products/SNS-032.html

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (56)
90

>  <Formula> (56)
C26H30FN7O3

>  <MolWeight> (56)
507.5599032

>  <Cat> (56)
S1147

>  <Name> (56)
Barasertib (AZD1152-HQPA)

>  <Synonyms> (56)
AZD1152 

>  <Target> (56)
Aurora Kinase

>  <Form> (56)
Free Base

>  <CAS> (56)
722544-51-6

>  <URL> (56)
http://www.selleckchem.com/products/AZD1152-HQPA.html

$$$$
Docetaxel.cdx
csChFnd80/05312116332D

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91

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Docetaxel (Taxotere)

>  <Synonyms> (57)
N/A 

>  <Target> (57)
Microtubule Associated

>  <Form> (57)
Free Base

>  <CAS> (57)
114977-28-5

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

$$$$
Paclitaxel.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (58)
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>  <Name> (58)
Paclitaxel (Taxol)

>  <Synonyms> (58)
N/A 

>  <Target> (58)
Microtubule Associated

>  <Form> (58)
Free Base

>  <CAS> (58)
33069-62-4

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

$$$$
Capecitabine.cdx
csChFnd80/05312116332D

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Capecitabine (Xeloda)

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Captabin 

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DNA/RNA Synthesis

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Free Base

>  <CAS> (59)
154361-50-9

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

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CP-724714

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N/A

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EGFR, HER2

>  <Form> (60)
Free Base

>  <CAS> (60)
537705-08-1

>  <URL> (60)
http://www.selleckchem.com/products/CP-724714.html

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C21H20N4

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JNJ 26854165 (Serdemetan)

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N/A 

>  <Target> (61)
p53 

>  <Form> (61)
Free Base

>  <CAS> (61)
881202-45-5

>  <URL> (61)
http://www.selleckchem.com/products/JNJ-26854165.html

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>  <Mol_ID> (62)
107

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C21H15ClF4N4O3

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Regorafenib (BAY 73-4506)

>  <Synonyms> (62)
BAY 73-4506

>  <Target> (62)
c-Kit, Raf, VEGFR

>  <Form> (62)
Free Base

>  <CAS> (62)
755037-03-7

>  <URL> (62)
http://www.selleckchem.com/products/BAY-73-4506.html

$$$$
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Flt, Aurora Kinase, VEGFR

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>  <CAS> (63)
934353-76-1

>  <URL> (63)
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>  <Mol_ID> (64)
112

>  <Formula> (64)
C37H48N6O5S2

>  <MolWeight> (64)
720.94422

>  <Cat> (64)
S1185

>  <Name> (64)
Ritonavir

>  <Synonyms> (64)
Norvir, Norvir Softgel

>  <Target> (64)
HIV Protease

>  <Form> (64)
Free Base

>  <CAS> (64)
155213-67-5

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

$$$$
BIBR1532.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (65)
114

>  <Formula> (65)
C21H17NO3

>  <MolWeight> (65)
331.36458

>  <Cat> (65)
S1186

>  <Name> (65)
BIBR1532

>  <Synonyms> (65)
N/A

>  <Target> (65)
Telomerase

>  <Form> (65)
Free Base

>  <CAS> (65)
321674-73-1

>  <URL> (65)
http://www.selleckchem.com/products/BIBR1532.html

$$$$
Aprepitant.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (66)
116

>  <Formula> (66)
C23H21F7N4O3

>  <MolWeight> (66)
534.4266624

>  <Cat> (66)
S1189

>  <Name> (66)
Aprepitant (MK-0869)

>  <Synonyms> (66)
MK-0869, MK-869, L-754030, Emend 

>  <Target> (66)
Substance P

>  <Form> (66)
Free Base

>  <CAS> (66)
170729-80-3

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

$$$$
Fulvestrant.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (67)
118

>  <Formula> (67)
C32H47F5O3S

>  <MolWeight> (67)
606.770796

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S1191

>  <Name> (67)
Fulvestrant (Faslodex)

>  <Synonyms> (67)
N/A 

>  <Target> (67)
Estrogen/progestogen Receptor

>  <Form> (67)
Free Base

>  <CAS> (67)
129453-61-8

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

$$$$
Raltitrexed.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (68)
119

>  <Formula> (68)
C21H22N4O6S

>  <MolWeight> (68)
458.48758

>  <Cat> (68)
S1192

>  <Name> (68)
Raltitrexed (Tomudex)

>  <Synonyms> (68)
N/A 

>  <Target> (68)
DNA/RNA Synthesis

>  <Form> (68)
Free Base

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

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

$$$$
Cladribine.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (69)
122

>  <Formula> (69)
C10H12ClN5O3

>  <MolWeight> (69)
285.68698

>  <Cat> (69)
S1199

>  <Name> (69)
Cladribine

>  <Synonyms> (69)
Leustatin

>  <Target> (69)
DNA/RNA Synthesis

>  <Form> (69)
Free Base

>  <CAS> (69)
4291-63-8

>  <URL> (69)
http://www.selleckchem.com/products/Cladribine.html

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/05312116332D

 16 17  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (70)
123

>  <Formula> (70)
C8H12N4O4

>  <MolWeight> (70)
228.20528

>  <Cat> (70)
S1200

>  <Name> (70)
Decitabine

>  <Synonyms> (70)
Dacogen

>  <Target> (70)
DNA/RNA Synthesis

>  <Form> (70)
Free Base

>  <CAS> (70)
2353-33-5

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

$$$$
Dutasteride.cdx
csChFnd80/05312116332D

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 10 40  1  6  0  0  0
 11 41  1  6  0  0  0
M  END
>  <Mol_ID> (71)
124

>  <Formula> (71)
C27H30F6N2O2

>  <MolWeight> (71)
528.5297192

>  <Cat> (71)
S1202

>  <Name> (71)
Dutasteride

>  <Synonyms> (71)
Avodart

>  <Target> (71)
5-alpha Reductase

>  <Form> (71)
Free Base

>  <CAS> (71)
164656-23-9

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

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/05312116332D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    3.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 40  1  1  0  0  0
M  END
>  <Mol_ID> (72)
126

>  <Formula> (72)
C27H30ClNO11

>  <MolWeight> (72)
579.9802

>  <Cat> (72)
S1208

>  <Name> (72)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (72)
N/A 

>  <Target> (72)
Topoisomerase

>  <Form> (72)
Hydrochloride

>  <CAS> (72)
25316-40-9

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

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/05312116332D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  1  9  2  0  0  0  0
M  END
>  <Mol_ID> (73)
127

>  <Formula> (73)
C4H3FN2O2

>  <MolWeight> (73)
130.0772232

>  <Cat> (73)
S1209

>  <Name> (73)
Adrucil (Fluorouracil)

>  <Synonyms> (73)
5-FU, Carac, Efudex, Fluoroplex 

>  <Target> (73)
DNA/RNA Synthesis

>  <Form> (73)
Free Base

>  <CAS> (73)
51-21-8

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

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/05312116332D

 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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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
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 20 15  1  0  0  0  0
 14 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 22 28  2  0  0  0  0
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 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (74)
128

>  <Formula> (74)
C20H22N8O5

>  <MolWeight> (74)
454.43928

>  <Cat> (74)
S1210

>  <Name> (74)
Abitrexate (Methotrexate)

>  <Synonyms> (74)
Methotrexate, Rheumatrex, Trexall

>  <Target> (74)
DHFR

>  <Form> (74)
Free Base

>  <CAS> (74)
21672

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

$$$$
Bendamustine Hydrochloride.cdx
csChFnd80/05312116332D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0664    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    3.7659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8449    4.9024    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
  4  7  1  0  0  0  0
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  8  9  1  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <Mol_ID> (75)
129

>  <Formula> (75)
C16H22Cl3N3O2

>  <MolWeight> (75)
394.72378

>  <Cat> (75)
S1212

>  <Name> (75)
Bendamustine HCL 

>  <Synonyms> (75)
Ribomustin, Treanda, SDX-105

>  <Target> (75)
DNA/RNA Synthesis

>  <Form> (75)
Hydrochloride

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

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

$$$$
Arranon (Nelarabine).cdx
csChFnd80/05312116332D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (76)
130

>  <Formula> (76)
C11H15N5O5

>  <MolWeight> (76)
297.2673

>  <Cat> (76)
S1213

>  <Name> (76)
Nelarabine (Arranon)

>  <Synonyms> (76)
Arranon

>  <Target> (76)
DNA/RNA Synthesis 

>  <Form> (76)
Free Base

>  <CAS> (76)
121032-29-9

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

$$$$
Clofarabine.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (77)
131

>  <Formula> (77)
C10H11ClFN5O3

>  <MolWeight> (77)
303.6774432

>  <Cat> (77)
S1218

>  <Name> (77)
Clofarabine

>  <Synonyms> (77)
Clolar, Evoltra

>  <Target> (77)
DNA/RNA Synthesis

>  <Form> (77)
Free Base

>  <CAS> (77)
123318-82-1

>  <URL> (77)
http://www.selleckchem.com/products/Clofarabine.html

$$$$
OSI-930.cdx
csChFnd80/05312116332D

 31 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (78)
132

>  <Formula> (78)
C22H16F3N3O2S

>  <MolWeight> (78)
443.4415496

>  <Cat> (78)
S1220

>  <Name> (78)
OSI-930

>  <Synonyms> (78)
N/A

>  <Target> (78)
c-Kit, VEGFR

>  <Form> (78)
Free Base

>  <CAS> (78)
728033-96-3

>  <URL> (78)
http://www.selleckchem.com/products/OSI-930.html

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/05312116332D

 41 44  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (79)
134

>  <Formula> (79)
C27H30ClNO11

>  <MolWeight> (79)
579.9802

>  <Cat> (79)
S1223

>  <Name> (79)
Epirubicin Hydrochloride

>  <Synonyms> (79)
Ellence, Pharmorubicin, Epirubicin Ebewe

>  <Target> (79)
Topoisomerase 

>  <Form> (79)
Hydrochloride

>  <CAS> (79)
56390-09-1

>  <URL> (79)
http://www.selleckchem.com/products/Ellence.html

$$$$
Etoposide.cdx
csChFnd80/05312116332D

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 13  9  1  0  0  0  0
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 16  2  1  0  0  0  0
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 28 29  1  0  0  0  0
  2 30  1  6  0  0  0
  3 31  1  1  0  0  0
 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 32 38  1  6  0  0  0
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 36 40  1  1  0  0  0
 34 41  1  0  0  0  0
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 44 35  1  0  0  0  0
 34 45  1  6  0  0  0
 35 46  1  1  0  0  0
 43 47  1  6  0  0  0
M  END
>  <Mol_ID> (80)
135

>  <Formula> (80)
C29H32O13

>  <MolWeight> (80)
588.55658

>  <Cat> (80)
S1225

>  <Name> (80)
Etoposide (VP-16)
Etoposide

>  <Synonyms> (80)
Vepesid 

>  <Target> (80)
Topoisomerase

>  <Form> (80)
Free Base

>  <CAS> (80)
33419-42-0

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

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/05312116332D

 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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
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 13 18  1  6  0  0  0
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 14 24  1  1  0  0  0
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 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (81)
138

>  <Formula> (81)
C10H13FN5O7P

>  <MolWeight> (81)
365.2116842

>  <Cat> (81)
S1229

>  <Name> (81)
Fludarabine Phosphate (Fludara)

>  <Synonyms> (81)
N/A 

>  <Target> (81)
DNA/RNA Synthesis

>  <Form> (81)
Phosphate

>  <CAS> (81)
75607-67-9

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

$$$$
Topotecan.cdx
csChFnd80/05312116332D

 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
    1.2082    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    5.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    6.2401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1741    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1359    3.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8804    0.9824    0.0000 O   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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  2  3  2  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 17 23  2  0  0  0  0
 15 24  1  0  0  0  0
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 25 28  2  0  0  0  0
 24 29  1  6  0  0  0
 29 30  1  0  0  0  0
 24 31  1  1  0  0  0
M  END
>  <Mol_ID> (82)
139

>  <Formula> (82)
C23H24ClN3O5

>  <MolWeight> (82)
457.90676

>  <Cat> (82)
S1231

>  <Name> (82)
Topotecan HCl

>  <Synonyms> (82)
Hycamtin, NSC 609699

>  <Target> (82)
Topoisomerase 

>  <Form> (82)
Hydrochloride

>  <CAS> (82)
119413-54-6

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

$$$$
2-Methoxyestradiol.cdx
csChFnd80/05312116332D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5101    5.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
 10 21  1  6  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 11 25  1  6  0  0  0
M  END
>  <Mol_ID> (83)
140

>  <Formula> (83)
C19H26O3

>  <MolWeight> (83)
302.40794

>  <Cat> (83)
S1233

>  <Name> (83)
2-Methoxyestradiol

>  <Synonyms> (83)
2-ME2

>  <Target> (83)
HIF

>  <Form> (83)
Free Base

>  <CAS> (83)
362-07-2

>  <URL> (83)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/05312116332D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  1 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (84)
142

>  <Formula> (84)
C6H6N6O2

>  <MolWeight> (84)
194.15084

>  <Cat> (84)
S1237

>  <Name> (84)
Temozolomide

>  <Synonyms> (84)
Methazolastone, Temodar, Temodal

>  <Target> (84)
DNA/RNA Synthesis

>  <Form> (84)
Free Base

>  <CAS> (84)
85622-93-1

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

$$$$
MP-470.cdx
csChFnd80/05312116332D

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c-Met, c-Kit, PDGFR, Flt, c-RET

>  <Form> (85)
Free Base

>  <CAS> (85)
850879-09-3

>  <URL> (85)
http://www.selleckchem.com/products/MP-470.html

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csChFnd80/05312116332D

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394.3559864

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S1249

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JNJ-7706621

>  <Synonyms> (86)
N/A 

>  <Target> (86)
CDK, Aurora Kinase

>  <Form> (86)
Free Base

>  <CAS> (86)
443797-96-4

>  <URL> (86)
http://www.selleckchem.com/products/JNJ-7706621.html

$$$$
Dienogest.cdx
csChFnd80/05312116332D

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148

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C20H25NO2

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311.418

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S1251

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Dienogest

>  <Synonyms> (87)
Natazia

>  <Target> (87)
Estrogen/progestogen Receptor

>  <Form> (87)
Free Base

>  <CAS> (87)
65928-58-7

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

$$$$
PD173074.cdx
csChFnd80/05312116332D

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157

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C28H41N7O3

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PD173074

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N/A

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FGFR, VEGFR

>  <Form> (88)
Free Base

>  <CAS> (88)
219580-11-7

>  <URL> (88)
http://www.selleckchem.com/products/PD-173074.html

$$$$
WYE-354.cdx
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M  END
>  <Mol_ID> (89)
158

>  <Formula> (89)
C24H29N7O5

>  <MolWeight> (89)
495.53096

>  <Cat> (89)
S1266

>  <Name> (89)
WYE-354

>  <Synonyms> (89)
N/A

>  <Target> (89)
mTOR 

>  <Form> (89)
Free Base

>  <CAS> (89)
1062169-56-5

>  <URL> (89)
http://www.selleckchem.com/products/WYE-354.html

$$$$
Adapalene.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (90)
160

>  <Formula> (90)
C28H28O3

>  <MolWeight> (90)
412.52012

>  <Cat> (90)
S1276

>  <Name> (90)
Adapalene

>  <Synonyms> (90)
Differin

>  <Target> (90)
Retinoid Receptor

>  <Form> (90)
Free Base

>  <CAS> (90)
106685-40-9

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

$$$$
Celastrol.cdx
csChFnd80/05312116332D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (91)
169

>  <Formula> (91)
C29H38O4

>  <MolWeight> (91)
450.60962

>  <Cat> (91)
S1290

>  <Name> (91)
Celastrol

>  <Synonyms> (91)
N/A

>  <Target> (91)
Proteasome

>  <Form> (91)
Free Base

>  <CAS> (91)
34157-83-0

>  <URL> (91)
http://www.selleckchem.com/products/Celastrol.html

$$$$
Diphenhydramine hydrochloride.cdx
csChFnd80/05312116332D

 20 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (92)
174

>  <Formula> (92)
C17H22ClNO

>  <MolWeight> (92)
291.81568

>  <Cat> (92)
S1866

>  <Name> (92)
Diphenhydramine HCl (Benadryl)

>  <Synonyms> (92)
Dimedrol

>  <Target> (92)
Histamine Receptor

>  <Form> (92)
Hydrochloride

>  <CAS> (92)
147-24-0 

>  <URL> (92)
http://www.selleckchem.com/products/Diphenhydramine-hydrochloride(Benadryl).html

$$$$
Hydroxyurea.cdx
csChFnd80/05312116332D

  5  4  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (93)
185

>  <Formula> (93)
CH4N2O2

>  <MolWeight> (93)
76.05466

>  <Cat> (93)
S1896

>  <Name> (93)
Hydroxyurea (Cytodrox)

>  <Synonyms> (93)
Hydrea, Biosupressin

>  <Target> (93)
DNA/RNA Synthesis

>  <Form> (93)
Free Base

>  <CAS> (93)
127-07-1

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

$$$$
ARTHROTEC (diclofenac sodium).cdx
csChFnd80/05312116332D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0125    3.3493    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (94)
190

>  <Formula> (94)
C14H10Cl2NNaO2

>  <MolWeight> (94)
318.13047

>  <Cat> (94)
S1903

>  <Name> (94)
Diclofenac Sodium

>  <Synonyms> (94)
GP 45840

>  <Target> (94)
COX

>  <Form> (94)
Sodium Salt 

>  <CAS> (94)
15307-79-6

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

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/05312116332D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    5.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    5.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190    3.5017    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2090    2.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    4.4353    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1072    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (95)
191

>  <Formula> (95)
C6H9N3O3

>  <MolWeight> (95)
171.15396

>  <Cat> (95)
S1907

>  <Name> (95)
Metronidazole (Flagyl)

>  <Synonyms> (95)
Nidagyl, Mepagyl, Anagiardil, Bayer 5360, NSC 50364, NSC69587 

>  <Target> (95)
DNA/RNA Synthesis

>  <Form> (95)
Free Base

>  <CAS> (95)
443-48-1

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

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/05312116332D

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    5.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467    7.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    8.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    7.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3238    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1487    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5651    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7733    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9816    5.1330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1940    5.8330    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.7733    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 28  1  1  0  0  0
 26 29  1  0  0  0  0
 26 31  2  0  0  0  0
M  END
>  <Mol_ID> (96)
193

>  <Formula> (96)
C24H25FNNaO4

>  <MolWeight> (96)
433.4477732

>  <Cat> (96)
S1909

>  <Name> (96)
Fluvastatin sodium (Lescol)

>  <Synonyms> (96)
Vastin

>  <Target> (96)
HMG-CoA Reductase

>  <Form> (96)
Sodium

>  <CAS> (96)
93957-55-2

>  <URL> (96)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

$$$$
Epothilone A.cdx
csChFnd80/05312116332D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    3.9326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617    8.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    9.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    9.8471    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    8.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491   10.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0372    0.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3061    5.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8241    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    4.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  1  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  6  2  1  0  0  0  0
 10 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 23 26  1  0  0  0  0
 14 27  2  0  0  0  0
  8 28  1  6  0  0  0
 11 29  1  1  0  0  0
 12 30  1  1  0  0  0
 15 31  2  0  0  0  0
 17 32  1  6  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
>  <Mol_ID> (97)
204

>  <Formula> (97)
C26H39NO6S

>  <MolWeight> (97)
493.65596

>  <Cat> (97)
S1297

>  <Name> (97)
Epothilone A

>  <Synonyms> (97)
N/A

>  <Target> (97)
Microtubule Associated

>  <Form> (97)
Free Base

>  <CAS> (97)
152044-53-6

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

$$$$
Floxuridine.cdx
csChFnd80/05312116332D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4963    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7963    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1963    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9558    2.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3276    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    4.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468    4.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    5.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3644    1.4536    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9456    4.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  2  7  1  1  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  6  1  0  0  0  0
 14 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
M  END
>  <Mol_ID> (98)
205

>  <Formula> (98)
C9H11FN2O5

>  <MolWeight> (98)
246.1924432

>  <Cat> (98)
S1299

>  <Name> (98)
Floxuridine

>  <Synonyms> (98)
Fludara, Fluorodeoxyuridine, FUDR, FdUrd, Floxuridin, FAMP 

>  <Target> (98)
DNA/RNA Synthesis

>  <Form> (98)
Free Base

>  <CAS> (98)
50-91-9

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

$$$$
Streptozocin.cdx
csChFnd80/05312116332D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (99)
211

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C8H15N3O7

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S1312

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Streptozotocin (STZ)

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NSC-85998

>  <Target> (99)
DNA alkylator

>  <Form> (99)
Free Base

>  <CAS> (99)
18883-66-4

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

$$$$
Costunolide.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (100)
214

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C15H20O2

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Costunolide

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N/A

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Telomerase

>  <Form> (100)
Free Base

>  <CAS> (100)
553-21-9

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

$$$$
Genistein.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (101)
224

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C15H10O5

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270.2369

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S1342

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Genistein

>  <Synonyms> (101)
N/A

>  <Target> (101)
Topoisomerase
EGFR

>  <Form> (101)
Free Base

>  <CAS> (101)
446-72-0

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

$$$$
Ginkgolide B.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (102)
225

>  <Formula> (102)
C20H24O10

>  <MolWeight> (102)
424.39856

>  <Cat> (102)
S1343

>  <Name> (102)
Ginkgolide B

>  <Synonyms> (102)
BN 52021 

>  <Target> (102)
PAFR

>  <Form> (102)
Free Base

>  <CAS> (102)
15291-77-7

>  <URL> (102)
http://www.selleckchem.com/products/Ginkgolide-B.html

$$$$
mgcd265.cdx
csChFnd80/05312116332D

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>  <Synonyms> (103)
N/A

>  <Target> (103)
c-Met, VEGFR, Tie-2 

>  <Form> (103)
Free Base

>  <CAS> (103)
875337-44-3

>  <URL> (103)
http://www.selleckchem.com/products/MGCD-265.html

$$$$
ON-01910.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (104)
232

>  <Formula> (104)
C21H24NNaO8S

>  <MolWeight> (104)
473.47193

>  <Cat> (104)
S1362

>  <Name> (104)
Rigosertib (ON-01910)

>  <Synonyms> (104)
ON-01910

>  <Target> (104)
PLK

>  <Form> (104)
Sodium Salt

>  <CAS> (104)
1225497-78-8

>  <URL> (104)
http://www.selleckchem.com/products/ON-01910.html

$$$$
EpothiloneB.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (105)
234

>  <Formula> (105)
C27H41NO6S

>  <MolWeight> (105)
507.68254

>  <Cat> (105)
S1364

>  <Name> (105)
Patupilone (EPO906, Epothilone B)

>  <Synonyms> (105)
N/A 

>  <Target> (105)
Microtubule Associated

>  <Form> (105)
Free Base

>  <CAS> (105)
152044-54-7

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

$$$$
Acitretin.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (106)
238

>  <Formula> (106)
C21H26O3

>  <MolWeight> (106)
326.42934

>  <Cat> (106)
S1368

>  <Name> (106)
Acitretin

>  <Synonyms> (106)
Etretin, RO 10-1670

>  <Target> (106)
Retinoid Receptor

>  <Form> (106)
Free Base

>  <CAS> (106)
55079-83-9

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

$$$$
Nafamostat mesylate.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (107)
245

>  <Formula> (107)
C21H25N5O8S2

>  <MolWeight> (107)
539.5819

>  <Cat> (107)
S1386

>  <Name> (107)
Nafamostat mesylate

>  <Synonyms> (107)
Futhan, FUT-175

>  <Target> (107)
Proteasome

>  <Form> (107)
Dimesylate

>  <CAS> (107)
82956-11-4

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

$$$$
resveratrol.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (108)
251

>  <Formula> (108)
C14H12O3

>  <MolWeight> (108)
228.24328

>  <Cat> (108)
S1396

>  <Name> (108)
Resveratrol

>  <Synonyms> (108)
N/A

>  <Target> (108)
Sirtuin

>  <Form> (108)
Free Base

>  <CAS> (108)
501-36-0

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

$$$$
S1130.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (109)
255

>  <Formula> (109)
C20H19BrN4O3

>  <MolWeight> (109)
443.29386

>  <Cat> (109)
S1130

>  <Name> (109)
YM155 (Sepantronium Bromide)

>  <Synonyms> (109)
N/A

>  <Target> (109)
Survivin

>  <Form> (109)
Bromide

>  <CAS> (109)
781661-94-7

>  <URL> (109)
http://www.selleckchem.com/products/YM155.html

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/05312116332D

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    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (110)
263

>  <Formula> (110)
C5H10ClNO3

>  <MolWeight> (110)
167.5908

>  <Cat> (110)
S2553

>  <Name> (110)
5-Aminolevulinic acid hydrochloride

>  <Synonyms> (110)
Levulan, ALA

>  <Target> (110)
Others

>  <Form> (110)
Hydrochloride

>  <CAS> (110)
1297222

>  <URL> (110)
http://www.selleckchem.com/products/5-Aminolevulinic-acid-hydrochloride.html

$$$$
Droxinostat.cdx
csChFnd80/05312116332D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (111)
264

>  <Formula> (111)
C11H14ClNO3

>  <MolWeight> (111)
243.68676

>  <Cat> (111)
S1422

>  <Name> (111)
Droxinostat

>  <Synonyms> (111)
N/A

>  <Target> (111)
HDAC 

>  <Form> (111)
Free Base

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

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

$$$$
Sildenafil citrate.cdx
csChFnd80/05312116332D

 46 48  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (112)
269

>  <Formula> (112)
C28H38N6O11S

>  <MolWeight> (112)
666.69992

>  <Cat> (112)
S1431

>  <Name> (112)
Sildenafil citrate

>  <Synonyms> (112)
Viagra, Revatio 

>  <Target> (112)
PDE

>  <Form> (112)
Citrate

>  <CAS> (112)
171599-83-0

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

$$$$
Zileuton.cdx
csChFnd80/05312116332D

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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (113)
276

>  <Formula> (113)
C11H12N2O2S

>  <MolWeight> (113)
236.29018

>  <Cat> (113)
S1443

>  <Name> (113)
Zileuton

>  <Synonyms> (113)
ZYFLO

>  <Target> (113)
Lipoxygenase

>  <Form> (113)
Free Base

>  <CAS> (113)
111406-87-2

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

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/05312116332D

 42 46  0  0  0  0  0  0  0  0999 V2000
   10.8867    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    6.2903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 23 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 34  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (114)
279

>  <Formula> (114)
C31H31ClFN7O2

>  <MolWeight> (114)
588.0749432

>  <Cat> (114)
S1451

>  <Name> (114)
Aurora A Inhibitor I

>  <Synonyms> (114)
N/A

>  <Target> (114)
Aurora Kinase

>  <Form> (114)
Free Base

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

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

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/05312116332D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0538   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.6830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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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
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
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 33 27  1  0  0  0  0
 31 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (115)
280

>  <Formula> (115)
C30H33ClN4O2

>  <MolWeight> (115)
517.06162

>  <Cat> (115)
S1452

>  <Name> (115)
Ispinesib (SB-715992)

>  <Synonyms> (115)
N/A 

>  <Target> (115)
Kinesin

>  <Form> (115)
Free Base

>  <CAS> (115)
336113-53-2

>  <URL> (115)
http://www.selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

$$$$
PHA-6806320.cdx
csChFnd80/05312116332D

 37 41  0  0  0  0  0  0  0  0999 V2000
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    8.3828   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849   11.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892   11.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   10.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297   11.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297   11.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   10.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8425    1.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2050    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4944    2.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
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 21 17  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 19  1  0  0  0  0
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 25 26  2  0  0  0  0
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 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (116)
282

>  <Formula> (116)
C28H35N7O2

>  <MolWeight> (116)
501.6232

>  <Cat> (116)
S1454

>  <Name> (116)
PHA-680632

>  <Synonyms> (116)
N/A

>  <Target> (116)
Aurora Kinase

>  <Form> (116)
Free Base

>  <CAS> (116)
398493-79-3

>  <URL> (116)
http://www.selleckchem.com/products/PHA-680632.html

$$$$
untitled.cdx
csChFnd80/05312116332D

 30 33  0  0  0  0  0  0  0  0999 V2000
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ETA Receptor

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Free Base

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186497-07-4

>  <URL> (117)
http://www.selleckchem.com/products/Zibotentan(ZD4054).html

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SP600125

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N/A

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JNK

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Free Base

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129-56-6

>  <URL> (118)
http://www.selleckchem.com/products/SP600125.html

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FG-4592.cdx
csChFnd80/05312116332D

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287

>  <Formula> (119)
C19H16N2O5

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352.34074

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S1007

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Roxadustat (FG-4592)

>  <Synonyms> (119)
N/A 

>  <Target> (119)
HIF

>  <Form> (119)
Free Base

>  <CAS> (119)
808118-40-3

>  <URL> (119)
http://www.selleckchem.com/products/fg-4592.html

$$$$
Calcitriol .cdx
csChFnd80/05312116332D

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288

>  <Formula> (120)
C27H44O3

>  <MolWeight> (120)
416.63646

>  <Cat> (120)
S1466

>  <Name> (120)
Calcitriol (Rocaltrol)

>  <Synonyms> (120)
Calcijex, Silkis, Rocaltrol, Topitriol, Cholecalciferol 

>  <Target> (120)
Others

>  <Form> (120)
Free Base

>  <CAS> (120)
32222-06-3

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

$$$$
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csChFnd80/05312116332D

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>  <Mol_ID> (121)
293

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C18H18N2O3

>  <MolWeight> (121)
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>  <Cat> (121)
S1470

>  <Name> (121)
Orantinib (TSU-68, SU6668)

>  <Synonyms> (121)
NSC 702827

>  <Target> (121)
VEGFR, PDGFR , FGFR 

>  <Form> (121)
Free Base

>  <CAS> (121)
252916-29-3

>  <URL> (121)
http://www.selleckchem.com/products/TSU-68(SU6668).html

$$$$
AEE-788.cdx
csChFnd80/05312116332D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (122)
304

>  <Formula> (122)
C27H32N6

>  <MolWeight> (122)
440.58318

>  <Cat> (122)
S1486

>  <Name> (122)
AEE788 (NVP-AEE788)

>  <Synonyms> (122)
N/A 

>  <Target> (122)
EGFR, Flt, VEGFR, HER2

>  <Form> (122)
Free Base

>  <CAS> (122)
497839-62-0

>  <URL> (122)
http://www.selleckchem.com/products/AEE788.html

$$$$
PHA-793887.cdx
csChFnd80/05312116332D

 26 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (123)
305

>  <Formula> (123)
C19H31N5O2

>  <MolWeight> (123)
361.48174

>  <Cat> (123)
S1487

>  <Name> (123)
PHA-793887

>  <Synonyms> (123)
N/A

>  <Target> (123)
CDK

>  <Form> (123)
Free Base

>  <CAS> (123)
718630-59-2

>  <URL> (123)
http://www.selleckchem.com/products/PHA-793887.html

$$$$
Fludarabine.cdx
csChFnd80/05312116332D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (124)
309

>  <Formula> (124)
C10H12FN5O4

>  <MolWeight> (124)
285.2317832

>  <Cat> (124)
S1491

>  <Name> (124)
Fludarabine (Fludara)

>  <Synonyms> (124)
F-ara-A, NSC 118218 

>  <Target> (124)
STAT, DNA/RNA Synthesis

>  <Form> (124)
Free Base

>  <CAS> (124)
21679-14-1

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

$$$$
CELESTONE (betamethasone).cdx
csChFnd80/05312116332D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (125)
310

>  <Formula> (125)
C22H29FO5

>  <MolWeight> (125)
392.4610632

>  <Cat> (125)
S1500

>  <Name> (125)
Betamethasone (Celestone)

>  <Synonyms> (125)
Celestone, Betadexamethasone, Flubenisolone, Sch-4831, NCS-39470 

>  <Target> (125)
Glucocorticoid Receptor

>  <Form> (125)
Free Base

>  <CAS> (125)
378-44-9

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

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/05312116332D

 31 33  0  0  0  0  0  0  0  0999 V2000
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311

>  <Formula> (126)
C23H31NO7

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433.49474

>  <Cat> (126)
S1501

>  <Name> (126)
Mycophenolate mofetil (CellCept)

>  <Synonyms> (126)
CellCept, RS 61443, TM-MMF

>  <Target> (126)
Dehydrogenase

>  <Form> (126)
Free Base

>  <CAS> (126)
128794-94-5

>  <URL> (126)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

$$$$
CIALIS (tadalafil).cdx
csChFnd80/05312116332D

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>  <Mol_ID> (127)
314

>  <Formula> (127)
C22H19N3O4

>  <MolWeight> (127)
389.40396

>  <Cat> (127)
S1512

>  <Name> (127)
Tadalafil (Cialis)

>  <Synonyms> (127)
IC 351

>  <Target> (127)
PDE

>  <Form> (127)
Free Base

>  <CAS> (127)
171596-29-5

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

$$$$
SB 939.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (128)
316

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C20H30N4O2

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358.4778

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S1515

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SB939 (Pracinostat)

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N/A 

>  <Target> (128)
HDAC

>  <Form> (128)
Free Base

>  <CAS> (128)
929016-96-6

>  <URL> (128)
http://www.selleckchem.com/products/SB939.html

$$$$
P529.cdx
csChFnd80/05312116332D

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317

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Palomid 529

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P529

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mTOR

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Free Base

>  <CAS> (129)
914913-88-5

>  <URL> (129)
http://www.selleckchem.com/products/Palomid-529-P529.html

$$$$
AT7519.cdx
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VDA

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Free Base

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117570-53-3

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http://www.selleckchem.com/products/DMXAA(ASA404).html

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339

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AZD8055

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N/A 

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mTOR

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Free Base

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1009298-09-2

>  <URL> (135)
http://www.selleckchem.com/products/AZD8055.html

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csChFnd80/05312116332D

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S1556

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PHT-427

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N/A 

>  <Target> (136)
Akt, PDK-1

>  <Form> (136)
Free Base

>  <CAS> (136)
1191951-57-1

>  <URL> (136)
http://www.selleckchem.com/products/PHT-427.html

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csChFnd80/05312116332D

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347

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C13H11N3O4

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273.24414

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S1567

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Pomalidomide

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CC-4047

>  <Target> (137)
TNF-alpha, COX

>  <Form> (137)
Free Base

>  <CAS> (137)
19171-19-8

>  <URL> (137)
http://www.selleckchem.com/products/Pomalidomide(CC-4047).html

$$$$
BS-181.cdx
csChFnd80/05312116332D

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351

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C22H33ClN6

>  <MolWeight> (138)
416.99062

>  <Cat> (138)
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>  <Name> (138)
BS-181 HCl

>  <Synonyms> (138)
N/A

>  <Target> (138)
CDK 

>  <Form> (138)
Hydrochloride

>  <CAS> (138)
1397219-81-6

>  <URL> (138)
http://www.selleckchem.com/products/BS-181.html

$$$$

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   11.2829  -11.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2249   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7440   -9.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926   -8.3950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
  9 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 17 27  2  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 17  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (139)
360

>  <Formula> (139)
C27H30Cl2F2N6O

>  <MolWeight> (139)
563.4695064

>  <Cat> (139)
S2686

>  <Name> (139)
NVP-BSK805 2HCl

>  <Synonyms> (139)
N/A

>  <Target> (139)
JAK

>  <Form> (139)
HCl

>  <CAS> (139)
1092499-93-8 (free base)

>  <URL> (139)
http://www.selleckchem.com/products/nvp-bsk805.html

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/05312116332D

 34 38  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
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8059    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2040    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8610    5.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  9 33  1  1  0  0  0
 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (140)
368

>  <Formula> (140)
C29H35NO2

>  <MolWeight> (140)
429.5937

>  <Cat> (140)
S2606

>  <Name> (140)
Mifepristone (Mifeprex)

>  <Synonyms> (140)
RU-486, Mifegyne 

>  <Target> (140)
Estrogen/progestogen Receptor

>  <Form> (140)
Free Base

>  <CAS> (140)
84371-65-3

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

$$$$
FERNISONE (prednisone).cdx
csChFnd80/05312116332D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2308    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
 17 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (141)
373

>  <Formula> (141)
C21H26O5

>  <MolWeight> (141)
358.42814

>  <Cat> (141)
S1622

>  <Name> (141)
Prednisone (Adasone)

>  <Synonyms> (141)
Deltasone, Liquid Pred, Orasone, Adasone

>  <Target> (141)
Glucocorticoid Receptor

>  <Form> (141)
Free Base

>  <CAS> (141)
19420

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

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/05312116332D

 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> (142)
374

>  <Formula> (142)
C5H9NO3S

>  <MolWeight> (142)
163.19486

>  <Cat> (142)
S1623

>  <Name> (142)
Acetylcysteine

>  <Synonyms> (142)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

>  <Target> (142)
AChR

>  <Form> (142)
Free Base

>  <CAS> (142)
616-91-1

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

$$$$
ALLI (orlistat).cdx
csChFnd80/05312116332D

 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
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M  END
>  <Mol_ID> (143)
379

>  <Formula> (143)
C29H53NO5

>  <MolWeight> (143)
495.73482

>  <Cat> (143)
S1629

>  <Name> (143)
Orlistat (Alli, Xenical)

>  <Synonyms> (143)
Tetrahydrolipstatin

>  <Target> (143)
Lipase

>  <Form> (143)
Free Base

>  <CAS> (143)
96829-58-2

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

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (144)
388

>  <Formula> (144)
C16H14O3

>  <MolWeight> (144)
254.28056

>  <Cat> (144)
S1645

>  <Name> (144)
Ketoprofen (Actron)

>  <Synonyms> (144)
Orudis, Oruvail 

>  <Target> (144)
COX

>  <Form> (144)
Free Base

>  <CAS> (144)
22071-15-4

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

$$$$
Adenosine.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (145)
389

>  <Formula> (145)
C10H13N5O4

>  <MolWeight> (145)
267.24132

>  <Cat> (145)
S1647

>  <Name> (145)
Adenosine (Adenocard)

>  <Synonyms> (145)
Adenocard

>  <Target> (145)
Others

>  <Form> (145)
Free Base

>  <CAS> (145)
58-61-7

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

$$$$
Artemisinin.cdx
csChFnd80/05312116332D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.3912    4.5588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (146)
390

>  <Formula> (146)
C15H22O5

>  <MolWeight> (146)
282.33218

>  <Cat> (146)
S1282

>  <Name> (146)
Artemisinin

>  <Synonyms> (146)
Qinghaosu

>  <Target> (146)
Antifection

>  <Form> (146)
Free Base

>  <CAS> (146)
63968-64-9

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

$$$$
Artesunate.cdx
csChFnd80/05312116332D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (147)
391

>  <Formula> (147)
C19H28O8

>  <MolWeight> (147)
384.42082

>  <Cat> (147)
S2265

>  <Name> (147)
Artesunate

>  <Synonyms> (147)
N/A

>  <Target> (147)
STAT

>  <Form> (147)
Free Base

>  <CAS> (147)
88495-63-0

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

$$$$
AT101.cdx
csChFnd80/05312116332D

 42 44  0  0  0  0  0  0  0  0999 V2000
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    8.4870    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 19 18  1  1  0  0  0
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 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  1  0  0  0  0
 19 24  2  0  0  0  0
  6 16  1  0  0  0  0
 25 26  2  0  0  0  0
 13 25  1  0  0  0  0
 27 28  2  0  0  0  0
 23 27  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 20 29  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 10 32  1  0  0  0  0
 17 35  1  0  0  0  0
  7 36  1  0  0  0  0
 22 37  1  0  0  0  0
 12 38  1  0  0  0  0
 21 39  1  0  0  0  0
 11 40  1  0  0  0  0
  5 41  1  0  0  0  0
 15 42  1  0  0  0  0
M  CFW  18 BOND_GSTEREO 5
M  END
>  <Mol_ID> (148)
392

>  <Formula> (148)
C32H34O10

>  <MolWeight> (148)
578.60636

>  <Cat> (148)
S2812

>  <Name> (148)
AT101

>  <Synonyms> (148)
N/A

>  <Target> (148)
Bcl-2

>  <Form> (148)
Free Base

>  <CAS> (148)
866541-93-7

>  <URL> (148)
http://www.selleckchem.com/products/at101.html

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/05312116332D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5142    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
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  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (149)
396

>  <Formula> (149)
C20H28O2

>  <MolWeight> (149)
300.43512

>  <Cat> (149)
S1653

>  <Name> (149)
All-trans Retinoic Acid (Tretinoin)

>  <Synonyms> (149)
Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A, all-trans retinoic acid

>  <Target> (149)
Retinoid Receptor

>  <Form> (149)
Free Base

>  <CAS> (149)
302-79-4

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

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/05312116332D

 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> (150)
409

>  <Formula> (150)
C10H20N2S4

>  <MolWeight> (150)
296.5392

>  <Cat> (150)
S1680

>  <Name> (150)
Disulfiram (Antabuse)

>  <Synonyms> (150)
Antabuse, Antabus

>  <Target> (150)
Dehydrogenase

>  <Form> (150)
Free Base

>  <CAS> (150)
97-77-8

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

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/05312116332D

 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> (151)
416

>  <Formula> (151)
C6H14O6S2

>  <MolWeight> (151)
246.30176

>  <Cat> (151)
S1692

>  <Name> (151)
Busulfan (Myleran, Busulfex)

>  <Synonyms> (151)
Myleran, Busulfex

>  <Target> (151)
NULL

>  <Form> (151)
Free Base

>  <CAS> (151)
55-98-1

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

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/05312116332D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    5.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    4.5523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    5.5899    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9  5  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (152)
417

>  <Formula> (152)
C9H11F2N3O4

>  <MolWeight> (152)
263.1981464

>  <Cat> (152)
S1714

>  <Name> (152)
Gemcitabine (Gemzar)

>  <Synonyms> (152)
Gemzar

>  <Target> (152)
Autophagy,DNA/RNA Synthesis

>  <Form> (152)
Free Base

>  <CAS> (152)
95058-81-4 

>  <URL> (152)
http://www.selleckchem.com/products/Gemcitabine(Gemzar).html

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/05312116332D

 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> (153)
422

>  <Formula> (153)
C16H31NaO4

>  <MolWeight> (153)
310.40471

>  <Cat> (153)
S1703

>  <Name> (153)
Divalproex sodium

>  <Synonyms> (153)
Depakote, Epival

>  <Target> (153)
HDAC

>  <Form> (153)
Sodium Salt

>  <CAS> (153)
76584-70-8

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

$$$$
EXJADE (deferasirox).cdx
csChFnd80/05312116332D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.4813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    4.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906    1.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    8.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1813   10.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6140    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    3.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0880    0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2409    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2308    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8685    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551    4.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 15 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 15  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (154)
426

>  <Formula> (154)
C21H15N3O4

>  <MolWeight> (154)
373.3615

>  <Cat> (154)
S1712

>  <Name> (154)
Deferasirox (Exjade)

>  <Synonyms> (154)
Exjade, ICL-670, ICL-670A, CGP-72670 

>  <Target> (154)
P450 (e.g. CYP17)

>  <Form> (154)
Free Base

>  <CAS> (154)
201530-41-8

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

$$$$
DCC-2036.cdx
csChFnd80/05312116332D

 41 45  0  0  0  0  0  0  0  0999 V2000
    8.3036    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9367    2.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    4.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    2.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1945    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 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
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 23 24  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  2  0  0  0  0
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 28 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> (155)
427

>  <Formula> (155)
C30H28FN7O3

>  <MolWeight> (155)
553.5868232

>  <Cat> (155)
S2634

>  <Name> (155)
DCC-2036 (Rebastinib)

>  <Synonyms> (155)
N/A 

>  <Target> (155)
Bcr-Abl

>  <Form> (155)
Free Base

>  <CAS> (155)
1020172-07-9

>  <URL> (155)
http://www.selleckchem.com/products/dcc-2036.html

$$$$
IMURAN (azathioprine).cdx
csChFnd80/05312116332D

 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> (156)
433

>  <Formula> (156)
C9H7N7O2S

>  <MolWeight> (156)
277.26258

>  <Cat> (156)
S1721

>  <Name> (156)
Azathioprine (Azasan, Imuran)

>  <Synonyms> (156)
Azasan, Imuran, Azamun, BW-57-322, NSC-39084 

>  <Target> (156)
Rho

>  <Form> (156)
Free Base

>  <CAS> (156)
446-86-6

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

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/05312116332D

 30 33  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  2  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  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876    6.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  6  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
M  END
>  <Mol_ID> (157)
438

>  <Formula> (157)
C22H30O5

>  <MolWeight> (157)
374.4706

>  <Cat> (157)
S1733

>  <Name> (157)
Methylprednisolone

>  <Synonyms> (157)
Medrol, Solu-Medrol, Medrone

>  <Target> (157)
Glucocorticoid Receptor

>  <Form> (157)
Free Base

>  <CAS> (157)
83-43-2

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

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/05312116332D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.2279    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 18 19  2  0  0  0  0
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 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> (158)
439

>  <Formula> (158)
C14H13N3O4S2

>  <MolWeight> (158)
351.40072

>  <Cat> (158)
S1734

>  <Name> (158)
Meloxicam (Mobic)

>  <Synonyms> (158)
Metacam, Parocin 

>  <Target> (158)
COX

>  <Form> (158)
Free Base

>  <CAS> (158)
71125-38-7

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

$$$$
Pitavastatin calcium.cdx
csChFnd80/05312116332D

 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
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    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
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    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
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   11.9511   11.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    6.4363    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 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
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 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> (159)
448

>  <Formula> (159)
C50H46CaF2N2O8

>  <MolWeight> (159)
880.9836464

>  <Cat> (159)
S1759

>  <Name> (159)
Pitavastatin calcium (Livalo)

>  <Synonyms> (159)
Livalo

>  <Target> (159)
HMG-CoA Reductase

>  <Form> (159)
Calcium salt

>  <CAS> (159)
147526-32-7

>  <URL> (159)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/05312116332D

 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> (160)
455

>  <Formula> (160)
C5H5N5S

>  <MolWeight> (160)
167.1917

>  <Cat> (160)
S1774

>  <Name> (160)
Thioguanine

>  <Synonyms> (160)
6-Thioguanine

>  <Target> (160)
Others

>  <Form> (160)
Free Base

>  <CAS> (160)
154-42-7

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

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/05312116332D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.7782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.8709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.1758    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2880    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  6  0  0  0
 19 20  1  0  0  0  0
 13  3  1  6  0  0  0
M  END
>  <Mol_ID> (161)
458

>  <Formula> (161)
C10H11F3N2O5

>  <MolWeight> (161)
296.1999496

>  <Cat> (161)
S1778

>  <Name> (161)
Trifluridine (Viroptic)

>  <Synonyms> (161)
Viroptic, Trifluorothymidine

>  <Target> (161)
NULL

>  <Form> (161)
Free Base

>  <CAS> (161)
70-00-8

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

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/05312116332D

 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
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    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
  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> (162)
463

>  <Formula> (162)
C25H38O5

>  <MolWeight> (162)
418.56622

>  <Cat> (162)
S1792

>  <Name> (162)
Simvastatin (Zocor)

>  <Synonyms> (162)
Simlup, Simcard, Simvacor, Simvoget, Zorced 

>  <Target> (162)
HMG-CoA Reductase

>  <Form> (162)
Free Base

>  <CAS> (162)
79902-63-9

>  <URL> (162)
http://www.selleckchem.com/products/Simvastatin(Zocor).html

$$$$
ALTACE (ramipril).cdx
csChFnd80/05312116332D

 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
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    3.6247    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4618    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (163)
464

>  <Formula> (163)
C23H32N2O5

>  <MolWeight> (163)
416.51058

>  <Cat> (163)
S1793

>  <Name> (163)
Ramipril (Altace)

>  <Synonyms> (163)
Tritace

>  <Target> (163)
RAAS

>  <Form> (163)
Free Base

>  <CAS> (163)
87333-19-5

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

$$$$
Acyclovir.cdx
csChFnd80/05312116332D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611    5.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917    4.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7569    1.6179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0631    2.3673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6305    3.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5640    4.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5575    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (164)
469

>  <Formula> (164)
C8H11N5O3

>  <MolWeight> (164)
225.20464

>  <Cat> (164)
S1807

>  <Name> (164)
Acyclovir (Aciclovir)

>  <Synonyms> (164)
Aciclovir, Acycloguanosine, Zovirax 

>  <Target> (164)
Antifection

>  <Form> (164)
Free Base

>  <CAS> (164)
59277-89-3 

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

$$$$
Amiloride hydrochloride.cdx
csChFnd80/05312116332D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    5.3651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  2  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (165)
471

>  <Formula> (165)
C6H9Cl2N7O

>  <MolWeight> (165)
266.08796

>  <Cat> (165)
S1811

>  <Name> (165)
Amiloride HCl

>  <Synonyms> (165)
N/A

>  <Target> (165)
Sodium Channel,Calcium Channel

>  <Form> (165)
Hydrochloride

>  <CAS> (165)
2016-88-8

>  <URL> (165)
http://www.selleckchem.com/products/Amiloride-hydrochloride(Midamor).html

$$$$
CEENU (lomustine).cdx
csChFnd80/05312116332D

 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> (166)
476

>  <Formula> (166)
C9H16ClN3O2

>  <MolWeight> (166)
233.69524

>  <Cat> (166)
S1840

>  <Name> (166)
Lomustine (CeeNU)

>  <Synonyms> (166)
CCNU 

>  <Target> (166)
DNA/RNA Synthesis

>  <Form> (166)
Free Base

>  <CAS> (166)
13010-47-4

>  <URL> (166)
http://www.selleckchem.com/products/Lomustine(CeeNU).html

$$$$
Methylthiouracil.cdx
csChFnd80/05312116332D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  2  0  0  0  0
  1  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (167)
481

>  <Formula> (167)
C5H6N2OS

>  <MolWeight> (167)
142.17894

>  <Cat> (167)
S3138

>  <Name> (167)
Methylthiouracil

>  <Synonyms> (167)
N/A

>  <Target> (167)
Others

>  <Form> (167)
Free Base

>  <CAS> (167)
20547

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

$$$$
Metformin hydrochloride.cdx
csChFnd80/05312116332D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140    1.9976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (168)
486

>  <Formula> (168)
C4H12ClN5

>  <MolWeight> (168)
165.62458

>  <Cat> (168)
S1950

>  <Name> (168)
Metformin hydrochloride (Glucophage)

>  <Synonyms> (168)
Glucophage, Riomet, Diabex

>  <Target> (168)
Others

>  <Form> (168)
Hydrochloride

>  <CAS> (168)
1115-70-4

>  <URL> (168)
http://www.selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/05312116332D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8356   13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9402    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (169)
492

>  <Formula> (169)
C32H37NO8

>  <MolWeight> (169)
563.63808

>  <Cat> (169)
S1972

>  <Name> (169)
Tamoxifen Citrate (Nolvadex)

>  <Synonyms> (169)
Istubal

>  <Target> (169)
Estrogen/progestogen Receptor

>  <Form> (169)
Citrate

>  <CAS> (169)
54965-24-1

>  <URL> (169)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
Tangeretin.cdx
csChFnd80/05312116332D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.5605    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
  1 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 21  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (170)
507

>  <Formula> (170)
C20H20O7

>  <MolWeight> (170)
372.3686

>  <Cat> (170)
S2363

>  <Name> (170)
Tangeretin (Tangeritin)

>  <Synonyms> (170)
Tangeritin, Ponkanetin, Pentamethoxyflavone 

>  <Target> (170)
ROS

>  <Form> (170)
Free Base

>  <CAS> (170)
481-53-8

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

$$$$
Tanshinone IIA.cdx
csChFnd80/05312116332D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (171)
509

>  <Formula> (171)
C19H18O3

>  <MolWeight> (171)
294.34442

>  <Cat> (171)
S2365

>  <Name> (171)
Tanshinone IIA (Tanshinone B)

>  <Synonyms> (171)
Tanshinone B, Tanshinone II

>  <Target> (171)
Lipase

>  <Form> (171)
Free Base

>  <CAS> (171)
568-72-9

>  <URL> (171)
http://www.selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
Xanthone.cdx
csChFnd80/05312116332D

 15 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
M  END
>  <Mol_ID> (172)
514

>  <Formula> (172)
C13H8O2

>  <MolWeight> (172)
196.20142

>  <Cat> (172)
S2372

>  <Name> (172)
Xanthone (Genicide)

>  <Synonyms> (172)
Genicide, Benzophenone oxide, Diphenylene ketone oxide 

>  <Target> (172)
Others

>  <Form> (172)
Free Base

>  <CAS> (172)
90-47-1 

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

$$$$
Aloin.cdx
csChFnd80/05312116332D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (173)
517

>  <Formula> (173)
C21H22O9

>  <MolWeight> (173)
418.39398

>  <Cat> (173)
S2375

>  <Name> (173)
Aloin (Barbaloin)

>  <Synonyms> (173)
Barbaloin

>  <Target> (173)
Tyrosinase

>  <Form> (173)
Free Base

>  <CAS> (173)
1415-73-2 

>  <URL> (173)
http://www.selleckchem.com/products/Aloin(Barbaloin).html

$$$$
Dioscin.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (174)
521

>  <Formula> (174)
C45H72O16

>  <MolWeight> (174)
869.04358

>  <Cat> (174)
S2379

>  <Name> (174)
Dioscin (Collettiside III)

>  <Synonyms> (174)
Collettiside III, CCRIS 4123 

>  <Target> (174)
Others

>  <Form> (174)
Free Base

>  <CAS> (174)
19057-60-4 

>  <URL> (174)
http://www.selleckchem.com/products/Dioscin(Collettiside-III).html

$$$$
D-Mannitol.cdx
csChFnd80/05312116332D

 12 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (175)
523

>  <Formula> (175)
C6H14O6

>  <MolWeight> (175)
182.17176

>  <Cat> (175)
S2381

>  <Name> (175)
D-Mannitol (Osmitrol)

>  <Synonyms> (175)
Mannitol, Osmitrol, Osmofundin

>  <Target> (175)
Others

>  <Form> (175)
Free Base

>  <CAS> (175)
69-65-8 

>  <URL> (175)
http://www.selleckchem.com/products/D-Mannitol(Osmitrol).html

$$$$
Indirubin.cdx
csChFnd80/05312116332D

 20 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (176)
527

>  <Formula> (176)
C16H10N2O2

>  <MolWeight> (176)
262.2628

>  <Cat> (176)
S2386

>  <Name> (176)
Indirubin

>  <Synonyms> (176)
N/A

>  <Target> (176)
GSK-3

>  <Form> (176)
Free Base

>  <CAS> (176)
479-41-4 

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

$$$$
Polydatin.cdx
csChFnd80/05312116332D

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   12.0991    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5240    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
  6 24  1  1  0  0  0
  2 25  1  1  0  0  0
  1 26  1  6  0  0  0
  3 27  1  6  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (177)
531

>  <Formula> (177)
C20H22O8

>  <MolWeight> (177)
390.38388

>  <Cat> (177)
S2390

>  <Name> (177)
Polydatin(Piceid)

>  <Synonyms> (177)
Piceid, 3,4,5-Tsg, 3,4,5-Trihydroxystilbene-3-beta-monoglucoside 

>  <Target> (177)
Phospholipase (e.g. PLA)

>  <Form> (177)
Free Base

>  <CAS> (177)
65914-17-2

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

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/05312116332D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.5500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    3.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    2.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    4.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945    5.1194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188    4.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6251    2.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (178)
537

>  <Formula> (178)
C19H21ClN2O3S

>  <MolWeight> (178)
392.89964

>  <Cat> (178)
S2046

>  <Name> (178)
Pioglitazone hydrochloride (Actos)

>  <Synonyms> (178)
N/A 

>  <Target> (178)
P450 (e.g. CYP17)

>  <Form> (178)
Hydrochloride

>  <CAS> (178)
112529-15-4

>  <URL> (178)
http://www.selleckchem.com/products/pioglitazone-hydrochloride-actos.html

$$$$
AMG 458.cdx
csChFnd80/05312116332D

 40 44  0  0  0  0  0  0  0  0999 V2000
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    3.2430    4.7235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353    4.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2586    4.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6310    2.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2787    2.5751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9733    2.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9431    5.8102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3055    4.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3155    3.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9632    3.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6009    5.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2486    5.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8862    6.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8762    7.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2285    7.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5908    6.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5138    9.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5038   10.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9189    1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343    1.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  6  1  0  0  0  0
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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 14  1  0  0  0  0
  9 14  2  0  0  0  0
  2  9  1  0  0  0  0
  3 15  2  0  0  0  0
  5 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 24 33  2  0  0  0  0
 28 33  1  0  0  0  0
 23 27  1  0  0  0  0
 34 35  1  0  0  0  0
 31 34  1  0  0  0  0
 20 23  1  0  0  0  0
  8 17  1  0  0  0  0
 36 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
  1 36  1  0  0  0  0
M  END
>  <Mol_ID> (179)
542

>  <Formula> (179)
C30H29N5O5

>  <MolWeight> (179)
539.58176

>  <Cat> (179)
S2747

>  <Name> (179)
AMG458

>  <Synonyms> (179)
N/A

>  <Target> (179)
c-Met

>  <Form> (179)
Free Base

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

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

$$$$
CAPITAL SOLEIL 15 (avobenzone ).cdx
csChFnd80/05312116332D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5198    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0073    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (180)
547

>  <Formula> (180)
C20H22O3

>  <MolWeight> (180)
310.38688

>  <Cat> (180)
S1904

>  <Name> (180)
Avobenzone (Parsol 1789)

>  <Synonyms> (180)
Eusolex 9020, Escalol 517, Parsol 1789 

>  <Target> (180)
Others

>  <Form> (180)
Free Base

>  <CAS> (180)
70356-09-1

>  <URL> (180)
http://www.selleckchem.com/products/Avobenzone(Parsol-1789).html

$$$$
AZ628.cdx
csChFnd80/05312116332D

 34 37  0  0  0  0  0  0  0  0999 V2000
    3.6220    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3047    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (181)
549

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C27H25N5O2

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451.5197

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AZ628

>  <Synonyms> (181)
N/A

>  <Target> (181)
Raf 

>  <Form> (181)
Free Base

>  <CAS> (181)
878739-06-1

>  <URL> (181)
http://www.selleckchem.com/products/az628.html

$$$$
Ganetespib(STA-9090).cdx
csChFnd80/05312116332D

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>  <Mol_ID> (182)
551

>  <Formula> (182)
C20H20N4O3

>  <MolWeight> (182)
364.3978

>  <Cat> (182)
S1159

>  <Name> (182)
Ganetespib (STA-9090)

>  <Synonyms> (182)
N/A 

>  <Target> (182)
HSP

>  <Form> (182)
Free Base

>  <CAS> (182)
888216-25-9

>  <URL> (182)
http://www.selleckchem.com/products/ganetespib-sta-9090.html

$$$$
Lapatinib freebase.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (183)
553

>  <Formula> (183)
C29H26ClFN4O4S

>  <MolWeight> (183)
581.0575432

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S2111

>  <Name> (183)
Lapatinib

>  <Synonyms> (183)
N/A

>  <Target> (183)
EGFR, HER2

>  <Form> (183)
Free Base

>  <CAS> (183)
231277-92-2

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

$$$$
NVP-BGT226.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (184)
555

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C32H29F3N6O6

>  <MolWeight> (184)
650.6044696

>  <Cat> (184)
S2749

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NVP-BGT226

>  <Synonyms> (184)
N/A 

>  <Target> (184)
PI3K, mTOR

>  <Form> (184)
Maleate

>  <CAS> (184)
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>  <URL> (184)
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C21H28BN3O5

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N/A

>  <Target> (189)
Proteasome

>  <Form> (189)
Free Base

>  <CAS> (189)
847499-27-8

>  <URL> (189)
http://www.selleckchem.com/products/cep-18770.html

$$$$
PCI-34051.cdx
csChFnd80/05312116332D

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568

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C17H16N2O3

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PCI-34051

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N/A

>  <Target> (190)
HDAC 

>  <Form> (190)
Free Base

>  <CAS> (190)
950762-95-5

>  <URL> (190)
http://www.selleckchem.com/products/pci-34051.html

$$$$
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573

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>  <Name> (191)
CUDC-907

>  <Synonyms> (191)
N/A

>  <Target> (191)
HDAC, PI3K

>  <Form> (191)
Free Base

>  <CAS> (191)
1339928-25-4

>  <URL> (191)
http://www.selleckchem.com/products/cudc-907.html

$$$$
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>  <Mol_ID> (192)
580

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C14H11N3O3S

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Nocodazole

>  <Synonyms> (192)
N/A 

>  <Target> (192)
Microtubule Associated

>  <Form> (192)
Free Base

>  <CAS> (192)
31430-18-9

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

$$$$
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M  END
>  <Mol_ID> (198)
590

>  <Formula> (198)
C16H20N6O

>  <MolWeight> (198)
312.3696

>  <Cat> (198)
S2789

>  <Name> (198)
Tofacitinib (CP-690550, Tasocitinib)

>  <Synonyms> (198)
Tasocitinib 

>  <Target> (198)
JAK

>  <Form> (198)
Free Base

>  <CAS> (198)
477600-75-2

>  <URL> (198)
http://www.selleckchem.com/products/tofacitinib-cp-690550.html

$$$$
WP1066.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (199)
593

>  <Formula> (199)
C17H14BrN3O

>  <MolWeight> (199)
356.21656

>  <Cat> (199)
S2796

>  <Name> (199)
WP1066

>  <Synonyms> (199)
N/A

>  <Target> (199)
JAK 

>  <Form> (199)
Free Base

>  <CAS> (199)
857064-38-1

>  <URL> (199)
http://www.selleckchem.com/products/wp1066.html

$$$$
Ciclopirox ethanolamine.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (200)
594

>  <Formula> (200)
C14H24N2O3

>  <MolWeight> (200)
268.35196

>  <Cat> (200)
S3019

>  <Name> (200)
Ciclopirox ethanolamine

>  <Synonyms> (200)
N/A

>  <Target> (200)
ATPase

>  <Form> (200)
Ethanolamine

>  <CAS> (200)
41621-49-2

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

$$$$
Piceatannol.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (201)
600

>  <Formula> (201)
C14H12O4

>  <MolWeight> (201)
244.24268

>  <Cat> (201)
S3026

>  <Name> (201)
Piceatannol

>  <Synonyms> (201)
N/A 

>  <Target> (201)
Others

>  <Form> (201)
Free Base

>  <CAS> (201)
10083-24-6

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

$$$$
Lonafarnib.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (202)
603

>  <Formula> (202)
C27H31Br2ClN4O2

>  <MolWeight> (202)
638.82164

>  <Cat> (202)
S2797

>  <Name> (202)
Lonafarnib (SCH66336)

>  <Synonyms> (202)
N/A 

>  <Target> (202)
Transferase

>  <Form> (202)
Free Base

>  <CAS> (202)
193275-84-2

>  <URL> (202)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Hydroxyecdysone.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (203)
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C27H44O7

>  <MolWeight> (203)
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20-Hydroxyecdysone

>  <Synonyms> (203)
N/A 

>  <Target> (203)
Others

>  <Form> (203)
Free Base

>  <CAS> (203)
5289-74-7

>  <URL> (203)
http://www.selleckchem.com/products/20-hydroxyecdysone.html

$$$$
Sirtinol.cdx
csChFnd80/05312116332D

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606

>  <Formula> (204)
C26H22N2O2

>  <MolWeight> (204)
394.46508

>  <Cat> (204)
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>  <Name> (204)
Sirtinol

>  <Synonyms> (204)
N/A 

>  <Target> (204)
Sirtuin 

>  <Form> (204)
Free Base

>  <CAS> (204)
410536-97-9

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

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/05312116332D

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>  <Mol_ID> (205)
610

>  <Formula> (205)
C41H42N4O8

>  <MolWeight> (205)
718.79418

>  <Cat> (205)
S1786

>  <Name> (205)
Verteporfin (Visudyne)

>  <Synonyms> (205)
Visudyne

>  <Target> (205)
5-alpha Reductase 

>  <Form> (205)
Free Base

>  <CAS> (205)
129497-78-5

>  <URL> (205)
http://www.selleckchem.com/products/Verteporfin(Visudyne).html

$$$$
AG-879.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (206)
616

>  <Formula> (206)
C18H24N2OS

>  <MolWeight> (206)
316.46096

>  <Cat> (206)
S2816

>  <Name> (206)
Tyrphostin AG 879 (AG 879)

>  <Synonyms> (206)
N/A 

>  <Target> (206)
HER2

>  <Form> (206)
Free Base

>  <CAS> (206)
148741-30-4

>  <URL> (206)
http://www.selleckchem.com/products/tyrphostin-ag-879-ag-879.html

$$$$
Torin 2.cdx
csChFnd80/05312116332D

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  1  2  1  0  0  0  0
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  1 10  1  0  0  0  0
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 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
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 22 24  1  0  0  0  0
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  1 16  1  0  0  0  0
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M  END
>  <Mol_ID> (207)
617

>  <Formula> (207)
C24H15F3N4O

>  <MolWeight> (207)
432.3973096

>  <Cat> (207)
S2817

>  <Name> (207)
Torin 2

>  <Synonyms> (207)
N/A 

>  <Target> (207)
mTOR

>  <Form> (207)
Free Base

>  <CAS> (207)
1223001-51-1

>  <URL> (207)
http://www.selleckchem.com/products/torin-2.html

$$$$
vildagliptin.cdx
csChFnd80/05312116332D

 22 25  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  3  9  1  1  0  0  0
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 11 12  1  0  0  0  0
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  9 10  3  0  0  0  0
M  END
>  <Mol_ID> (208)
619

>  <Formula> (208)
C17H25N3O2

>  <MolWeight> (208)
303.3993

>  <Cat> (208)
S3033

>  <Name> (208)
Vildagliptin (LAF-237)

>  <Synonyms> (208)
Galvus 

>  <Target> (208)
DPP-4

>  <Form> (208)
Free Base

>  <CAS> (208)
274901-16-5

>  <URL> (208)
http://www.selleckchem.com/products/vildagliptin-laf-237.html

$$$$
CI994.cdx
csChFnd80/05312116332D

 20 21  0  0  0  0  0  0  0  0999 V2000
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 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (209)
621

>  <Formula> (209)
C15H15N3O2

>  <MolWeight> (209)
269.2985

>  <Cat> (209)
S2818

>  <Name> (209)
CI994 (Tacedinaline)

>  <Synonyms> (209)
PD-123654 

>  <Target> (209)
HDAC

>  <Form> (209)
Free Base

>  <CAS> (209)
112522-64-2

>  <URL> (209)
http://www.selleckchem.com/products/ci994-tacedinaline.html

$$$$
Pravastatin sodium.cdx
csChFnd80/05312116332D

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8371    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1075    4.2024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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 10 14  1  1  0  0  0
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M  END
>  <Mol_ID> (210)
622

>  <Formula> (210)
C23H35NaO7

>  <MolWeight> (210)
446.50957

>  <Cat> (210)
S3036

>  <Name> (210)
Pravastatin sodium

>  <Synonyms> (210)
Selektine 

>  <Target> (210)
HMG-CoA Reductase

>  <Form> (210)
Free Base

>  <CAS> (210)
81131-70-6

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

$$$$
Daunomycin HCL.cdx
csChFnd80/05312116332D

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (211)
623

>  <Formula> (211)
C27H30ClNO10

>  <MolWeight> (211)
563.9808

>  <Cat> (211)
S3035

>  <Name> (211)
Daunorubicin HCl (Daunomycin HCl)

>  <Synonyms> (211)
N/A 

>  <Target> (211)
Telomerase

>  <Form> (211)
Hydrochloride

>  <CAS> (211)
23541-50-6

>  <URL> (211)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
NVP-TAE226.cdx
csChFnd80/05312116332D

 33 36  0  0  0  0  0  0  0  0999 V2000
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  3  7  1  0  0  0  0
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  4  9  1  0  0  0  0
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 15 10  1  0  0  0  0
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 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (212)
624

>  <Formula> (212)
C23H25ClN6O3

>  <MolWeight> (212)
468.936

>  <Cat> (212)
S2820

>  <Name> (212)
NVP-TAE226

>  <Synonyms> (212)
N/A 

>  <Target> (212)
FAK

>  <Form> (212)
Free Base

>  <CAS> (212)
761437-28-9

>  <URL> (212)
http://www.selleckchem.com/products/nvp-tae226.html

$$$$
Quercetin.cdx
csChFnd80/05312116332D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  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
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 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> (213)
625

>  <Formula> (213)
C15H10O7

>  <MolWeight> (213)
302.2357

>  <Cat> (213)
S2391

>  <Name> (213)
Quercetin (Sophoretin)

>  <Synonyms> (213)
Meletin, Quercetine

>  <Target> (213)
PI3K, PKC, Src, Sirtuin

>  <Form> (213)
Free Base

>  <CAS> (213)
117-39-5

>  <URL> (213)
http://www.selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Salidroside.cdx
csChFnd80/05312116332D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  9  1  1  0  0  0
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 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> (214)
629

>  <Formula> (214)
C14H20O7

>  <MolWeight> (214)
300.3044

>  <Cat> (214)
S2396

>  <Name> (214)
Salidroside (Rhodioloside)

>  <Synonyms> (214)
Rhodioloside

>  <Target> (214)
Others

>  <Form> (214)
Free Base

>  <CAS> (214)
10338-51-9

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

$$$$
ATACAND (candesartan cilexetil).cdx
csChFnd80/05312116332D

 45 50  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (215)
633

>  <Formula> (215)
C33H34N6O6

>  <MolWeight> (215)
610.65966

>  <Cat> (215)
S2037

>  <Name> (215)
Candesartan cilexetil (Atacand)

>  <Synonyms> (215)
Atacand, Amias, Blopress, Ratacand, TCV 116, TCY 116 

>  <Target> (215)
RAAS

>  <Form> (215)
Free Base

>  <CAS> (215)
145040-37-5

>  <URL> (215)
http://www.selleckchem.com/products/Candesartan-cilexetil-Atacand.html

$$$$
S-(+)-Rolipram.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (216)
638

>  <Formula> (216)
C16H21NO3

>  <MolWeight> (216)
275.34284

>  <Cat> (216)
S2127

>  <Name> (216)
S-(+)-Rolipram

>  <Synonyms> (216)
N/A

>  <Target> (216)
PDE

>  <Form> (216)
Free Base

>  <CAS> (216)
85416-73-5

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

$$$$
E7080.cdx
csChFnd80/05312116332D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (217)
641

>  <Formula> (217)
C21H19ClN4O4

>  <MolWeight> (217)
426.85296

>  <Cat> (217)
S1164

>  <Name> (217)
E7080 (Lenvatinib)

>  <Synonyms> (217)
N/A

>  <Target> (217)
VEGFR

>  <Form> (217)
Free Base

>  <CAS> (217)
417716-92-8

>  <URL> (217)
http://www.selleckchem.com/products/E7080.html

$$$$
KW2449.cdx
csChFnd80/05312116332D

 25 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (218)
655

>  <Formula> (218)
C20H20N4O

>  <MolWeight> (218)
332.399

>  <Cat> (218)
S2158

>  <Name> (218)
KW 2449

>  <Synonyms> (218)
N/A

>  <Target> (218)
Flt, Bcr-Abl, Aurora Kinase

>  <Form> (218)
Free Base

>  <CAS> (218)
1000669-72-6

>  <URL> (218)
http://www.selleckchem.com/products/KW-2449.html

$$$$
raf265.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (219)
657

>  <Formula> (219)
C24H16F6N6O

>  <MolWeight> (219)
518.4138592

>  <Cat> (219)
S2161

>  <Name> (219)
RAF265 (CHIR-265)

>  <Synonyms> (219)
N/A 

>  <Target> (219)
Raf, VEGFR

>  <Form> (219)
Free Base

>  <CAS> (219)
927880-90-8

>  <URL> (219)
http://www.selleckchem.com/products/RAF265(CHIR-265).html

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/05312116332D

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660

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C7H17Cl2N2O3P

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>  <Name> (220)
Cyclophosphamide monohydrate

>  <Synonyms> (220)
N/A

>  <Target> (220)
DNA alkylator

>  <Form> (220)
Monohydrate

>  <CAS> (220)
6055-19-2

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

$$$$
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Avasimibe (CI-1011)

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CI-1011

>  <Target> (221)
P450

>  <Form> (221)
Free Base

>  <CAS> (221)
166518-60-1 

>  <URL> (221)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
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C28H29FN6O8S

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R406

>  <Synonyms> (222)
N/A

>  <Target> (222)
Syk, Flt

>  <Form> (222)
Besylate

>  <CAS> (222)
841290-81-1

>  <URL> (222)
http://www.selleckchem.com/products/R406.html

$$$$
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CYT997

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N/A

>  <Target> (223)
Microtubule Associated

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Free Base

>  <CAS> (223)
917111-44-5

>  <URL> (223)
http://www.selleckchem.com/products/CYT997.html

$$$$
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EGFR

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183320-51-6

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905586-69-8

>  <URL> (226)
http://www.selleckchem.com/products/AZ-960.html

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M  END
>  <Mol_ID> (228)
687

>  <Formula> (228)
C16H16N6O

>  <MolWeight> (228)
308.33784

>  <Cat> (228)
S2218

>  <Name> (228)
Torkinib (PP242)

>  <Synonyms> (228)
TORKinib 

>  <Target> (228)
mTOR

>  <Form> (228)
Free Base

>  <CAS> (228)
1092351-67-1

>  <URL> (228)
http://www.selleckchem.com/products/PP242.html

$$$$
CYT 387.cdx
csChFnd80/05312116332D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0  0  0  0
 30 31  3  0  0  0  0
M  END
>  <Mol_ID> (229)
688

>  <Formula> (229)
C23H22N6O2

>  <MolWeight> (229)
414.45978

>  <Cat> (229)
S2219

>  <Name> (229)
Momelotinib (CYT387)

>  <Synonyms> (229)
CYT 11387 

>  <Target> (229)
JAK 

>  <Form> (229)
Free Base

>  <CAS> (229)
1056634-68-4

>  <URL> (229)
http://www.selleckchem.com/products/Cyt387.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/05312116332D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 32  1  0  0  0  0
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M  END
>  <Mol_ID> (230)
690

>  <Formula> (230)
C22H18O11

>  <MolWeight> (230)
458.37172

>  <Cat> (230)
S2250

>  <Name> (230)
(-)-Epigallocatechin gallate

>  <Synonyms> (230)
EGCG

>  <Target> (230)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (230)
Free Base

>  <CAS> (230)
989-51-5

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

$$$$
Asiatic acid.cdx
csChFnd80/05312116332D

 38 42  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 21 27  1  6  0  0  0
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 35 37  2  0  0  0  0
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M  END
>  <Mol_ID> (231)
700

>  <Formula> (231)
C30H48O5

>  <MolWeight> (231)
488.69912

>  <Cat> (231)
S2266

>  <Name> (231)
Asiatic acid

>  <Synonyms> (231)
N/A

>  <Target> (231)
p38 MAPK

>  <Form> (231)
Free Base

>  <CAS> (231)
464-92-6

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

$$$$
Baicalein.cdx
csChFnd80/05312116332D

 20 22  0  0  0  0  0  0  0  0999 V2000
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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
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 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
M  END
>  <Mol_ID> (232)
701

>  <Formula> (232)
C15H10O5

>  <MolWeight> (232)
270.2369

>  <Cat> (232)
S2268

>  <Name> (232)
Baicalein

>  <Synonyms> (232)
N/A

>  <Target> (232)
P450

>  <Form> (232)
Free Base

>  <CAS> (232)
491-67-8

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

$$$$
VX 765.cdx
csChFnd80/05312116332D

 35 37  0  0  0  0  0  0  0  0999 V2000
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   15.2095    5.2503    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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  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 15  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 25  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 27  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (233)
706

>  <Formula> (233)
C24H33ClN4O6

>  <MolWeight> (233)
508.99502

>  <Cat> (233)
S2228

>  <Name> (233)
Belnacasan (VX-765)

>  <Synonyms> (233)
N/A

>  <Target> (233)
Caspase

>  <Form> (233)
Free Base

>  <CAS> (233)
273404-37-8

>  <URL> (233)
http://www.selleckchem.com/products/VX-765.html

$$$$
Bengenin.cdx
csChFnd80/05312116332D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  2 15  1  6  0  0  0
  5 16  1  6  0  0  0
  1 17  1  1  0  0  0
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 17 20  1  0  0  0  0
  8 21  2  0  0  0  0
 12 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
>  <Mol_ID> (234)
707

>  <Formula> (234)
C14H16O9

>  <MolWeight> (234)
328.27144

>  <Cat> (234)
S2270

>  <Name> (234)
Bergenin (Cuscutin)

>  <Synonyms> (234)
Cuscutin

>  <Target> (234)
Others

>  <Form> (234)
Free Base

>  <CAS> (234)
477-90-7

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

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/05312116332D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (235)
708

>  <Formula> (235)
C20H18ClNO4

>  <MolWeight> (235)
371.81422

>  <Cat> (235)
S2271

>  <Name> (235)
Berberine chloride

>  <Synonyms> (235)
N/A

>  <Target> (235)
Antifection

>  <Form> (235)
chloride

>  <CAS> (235)
633-65-8

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

$$$$
Cryptotanshinone.cdx
csChFnd80/05312116332D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  1  0  0  0
M  END
>  <Mol_ID> (236)
714

>  <Formula> (236)
C19H20O3

>  <MolWeight> (236)
296.3603

>  <Cat> (236)
S2285

>  <Name> (236)
Cryptotanshinone

>  <Synonyms> (236)
N/A

>  <Target> (236)
STAT

>  <Form> (236)
Free Base

>  <CAS> (236)
35825-57-1

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

$$$$
dihydroartemisinin.cdx
csChFnd80/05312116332D

 23 26  0  0  0  0  0  0  0  0999 V2000
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    1.2124    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2124    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8843    3.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
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 14  5  1  0  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> (237)
718

>  <Formula> (237)
C15H24O5

>  <MolWeight> (237)
284.34806

>  <Cat> (237)
S2290

>  <Name> (237)
Dihydroartemisinin (DHA)

>  <Synonyms> (237)
N/A 

>  <Target> (237)
Others

>  <Form> (237)
Free Base

>  <CAS> (237)
71939-50-9

>  <URL> (237)
http://www.selleckchem.com/products/Dihydroartemisinin(DHA).html

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/05312116332D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8804    6.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  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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  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
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 10  5  1  0  0  0  0
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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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 25 26  1  0  0  0  0
 21 27  1  6  0  0  0
M  END
>  <Mol_ID> (238)
722

>  <Formula> (238)
C20H16N2O5

>  <MolWeight> (238)
364.35144

>  <Cat> (238)
S2423

>  <Name> (238)
10-Hydroxycamptothecin

>  <Synonyms> (238)
N/A 

>  <Target> (238)
Topoisomerase

>  <Form> (238)
Free Base

>  <CAS> (238)
19685-09-7

>  <URL> (238)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

$$$$
Fisetin.cdx
csChFnd80/05312116332D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
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 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
>  <Mol_ID> (239)
723

>  <Formula> (239)
C15H10O6

>  <MolWeight> (239)
286.2363

>  <Cat> (239)
S2298

>  <Name> (239)
Fisetin (Fustel)

>  <Synonyms> (239)
Fustel, Viset

>  <Target> (239)
Sirtuin

>  <Form> (239)
Free Base

>  <CAS> (239)
528-48-3

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

$$$$
Formononetin.cdx
csChFnd80/05312116332D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 10  2  1  0  0  0  0
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  7 12  2  0  0  0  0
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M  END
>  <Mol_ID> (240)
724

>  <Formula> (240)
C16H12O4

>  <MolWeight> (240)
268.26408

>  <Cat> (240)
S2299

>  <Name> (240)
Formononetin (Formononetol)

>  <Synonyms> (240)
Biochanin B, Formononetol 

>  <Target> (240)
Others

>  <Form> (240)
Free Base

>  <CAS> (240)
485-72-3

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

$$$$
Hesperetin.cdx
csChFnd80/05312116332D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  2  0  0  0  0
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 16 11  1  0  0  0  0
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  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (241)
731

>  <Formula> (241)
C16H14O6

>  <MolWeight> (241)
302.27876

>  <Cat> (241)
S2308

>  <Name> (241)
Hesperetin

>  <Synonyms> (241)
N/A

>  <Target> (241)
Histamine Receptor

>  <Form> (241)
Free Base

>  <CAS> (241)
520-33-2

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

$$$$
Hesperidin.cdx
csChFnd80/05312116332D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2704    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (242)
732

>  <Formula> (242)
C28H34O15

>  <MolWeight> (242)
610.56056

>  <Cat> (242)
S2309

>  <Name> (242)
Hesperidin

>  <Synonyms> (242)
N/A

>  <Target> (242)
NULL

>  <Form> (242)
Free Base

>  <CAS> (242)
520-26-3

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

$$$$
Honokiol.cdx
csChFnd80/05312116332D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (243)
733

>  <Formula> (243)
C18H18O2

>  <MolWeight> (243)
266.33432

>  <Cat> (243)
S2310

>  <Name> (243)
Honokiol

>  <Synonyms> (243)
N/A

>  <Target> (243)
Akt, MEK

>  <Form> (243)
Free Base

>  <CAS> (243)
35354-74-6

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

$$$$
Kaempferol.cdx
csChFnd80/05312116332D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (244)
737

>  <Formula> (244)
C15H10O6

>  <MolWeight> (244)
286.2363

>  <Cat> (244)
S2314

>  <Name> (244)
Kaempferol

>  <Synonyms> (244)
N/A

>  <Target> (244)
Estrogen/progestogen Receptor modulator

>  <Form> (244)
Free Base

>  <CAS> (244)
520-18-3

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

$$$$
Limonin.cdx
csChFnd80/05312116332D

 37 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (245)
740

>  <Formula> (245)
C26H30O8

>  <MolWeight> (245)
470.5116

>  <Cat> (245)
S2319

>  <Name> (245)
Limonin

>  <Synonyms> (245)
N/A

>  <Target> (245)
Others

>  <Form> (245)
Free Base

>  <CAS> (245)
1180-71-8

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

$$$$
Luteolin.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (246)
741

>  <Formula> (246)
C15H10O6

>  <MolWeight> (246)
286.2363

>  <Cat> (246)
S2320

>  <Name> (246)
Luteolin

>  <Synonyms> (246)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (246)
PDE

>  <Form> (246)
Free Base

>  <CAS> (246)
491-70-3 

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

$$$$
matrine.cdx
csChFnd80/05312116332D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
  6 19  1  6  0  0  0
 10 20  1  6  0  0  0
 11 21  1  1  0  0  0
  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (247)
743

>  <Formula> (247)
C15H24N2O

>  <MolWeight> (247)
248.36386

>  <Cat> (247)
S2322

>  <Name> (247)
Matrine ((+)-Matrine)

>  <Synonyms> (247)
(+)-Matrine

>  <Target> (247)
Opioid Receptor

>  <Form> (247)
Free Base

>  <CAS> (247)
519-02-8 

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

$$$$
Myricetin.cdx
csChFnd80/05312116332D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (248)
745

>  <Formula> (248)
C15H10O8

>  <MolWeight> (248)
318.2351

>  <Cat> (248)
S2326

>  <Name> (248)
Myricetin (Cannabiscetin)

>  <Synonyms> (248)
Cannabiscetin, Myricetol, Myricitin

>  <Target> (248)
NULL

>  <Form> (248)
Free Base

>  <CAS> (248)
529-44-2

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

$$$$
Myricitrin.cdx
csChFnd80/05312116332D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 24 14  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 29 30  1  6  0  0  0
 28 31  1  6  0  0  0
 27 32  1  1  0  0  0
 26 33  1  6  0  0  0
M  END
>  <Mol_ID> (249)
746

>  <Formula> (249)
C21H20O12

>  <MolWeight> (249)
464.3763

>  <Cat> (249)
S2327

>  <Name> (249)
Myricitrin (Myricitrine)

>  <Synonyms> (249)
Myricitrine, Myricitroside, Myricetol 3-rhamnoside, Myricetin 3-O-rhamnoside 

>  <Target> (249)
PKC

>  <Form> (249)
Free Base

>  <CAS> (249)
17912-87-7

>  <URL> (249)
http://www.selleckchem.com/products/Myricitrin(Myricitrine).html

$$$$
Naringin.cdx
csChFnd80/05312116332D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.1009    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    7.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    7.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507    7.9680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9507    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    5.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7920    5.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    7.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.2927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2927    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0927    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 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> (250)
748

>  <Formula> (250)
C27H32O14

>  <MolWeight> (250)
580.53458

>  <Cat> (250)
S2329

>  <Name> (250)
Naringin (Naringoside)

>  <Synonyms> (250)
Naringoside, Naringenine-7-rhamnosidoglucoside 

>  <Target> (250)
P450 (e.g. CYP17)

>  <Form> (250)
Free Base

>  <CAS> (250)
10236-47-2 

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

$$$$
Nobiletin.cdx
csChFnd80/05312116332D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (251)
750

>  <Formula> (251)
C21H22O8

>  <MolWeight> (251)
402.39458

>  <Cat> (251)
S2333

>  <Name> (251)
Nobiletin (Hexamethoxyflavone)

>  <Synonyms> (251)
N/A 

>  <Target> (251)
MMP

>  <Form> (251)
Free Base

>  <CAS> (251)
478-01-3

>  <URL> (251)
http://www.selleckchem.com/products/Nobiletin(Hexamethoxyflavone).html

$$$$
OROTIC ACID.cdx
csChFnd80/05312116332D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (252)
753

>  <Formula> (252)
C5H4N2O4

>  <MolWeight> (252)
156.09626

>  <Cat> (252)
S2336

>  <Name> (252)
Orotic acid (6-Carboxyuracil)

>  <Synonyms> (252)
6-Carboxyuracil, Orodin, Oropur, Orotonin, Orotonsan 

>  <Target> (252)
Others

>  <Form> (252)
Free Base

>  <CAS> (252)
65-86-1

>  <URL> (252)
http://www.selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

$$$$
Osthole.cdx
csChFnd80/05312116332D

 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> (253)
754

>  <Formula> (253)
C15H16O3

>  <MolWeight> (253)
244.28574

>  <Cat> (253)
S2337

>  <Name> (253)
Osthole (Osthol)

>  <Synonyms> (253)
Osthol, Ostole, Ostol

>  <Target> (253)
Others

>  <Form> (253)
Free Base

>  <CAS> (253)
484-12-8

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

$$$$
Oxymatrine.cdx
csChFnd80/05312116332D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 11 19  1  1  0  0  0
  5 20  1  6  0  0  0
 10 21  1  6  0  0  0
  6 22  1  6  0  0  0
  4 23  1  0  0  0  0
M  END
>  <Mol_ID> (254)
755

>  <Formula> (254)
C15H24N2O2

>  <MolWeight> (254)
264.36326

>  <Cat> (254)
S2338

>  <Name> (254)
Oxymatrine (Matrine N-oxide)

>  <Synonyms> (254)
Matrine N-oxide, Matrine oxide, Matrine 1beta-oxide 

>  <Target> (254)
Others

>  <Form> (254)
Free Base

>  <CAS> (254)
16837-52-8 

>  <URL> (254)
http://www.selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

$$$$
Parthenolide.cdx
csChFnd80/05312116332D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (255)
757

>  <Formula> (255)
C15H20O3

>  <MolWeight> (255)
248.3175

>  <Cat> (255)
S2341

>  <Name> (255)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (255)
N/A 

>  <Target> (255)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (255)
Free Base

>  <CAS> (255)
20554-84-1

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

$$$$
Quercetin dihydrate.cdx
csChFnd80/05312116332D

 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
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 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (256)
762

>  <Formula> (256)
C15H14O9

>  <MolWeight> (256)
338.26626

>  <Cat> (256)
S2347

>  <Name> (256)
Quercetin dihydrate (Sophoretin)

>  <Synonyms> (256)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin 

>  <Target> (256)
Others

>  <Form> (256)
Dihydrate

>  <CAS> (256)
6151-25-3

>  <URL> (256)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Sclareol.cdx
csChFnd80/05312116332D

 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
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 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 19  2  0  0  0  0
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  2 21  1  1  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (257)
766

>  <Formula> (257)
C20H36O2

>  <MolWeight> (257)
308.49864

>  <Cat> (257)
S2354

>  <Name> (257)
Sclareol

>  <Synonyms> (257)
N/A

>  <Target> (257)
Others

>  <Form> (257)
Free Base

>  <CAS> (257)
515-03-7

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

$$$$
Isoliquiritigenin.cdx
csChFnd80/05312116332D

 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
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  1  2  2  0  0  0  0
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  2  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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 11 13  2  0  0  0  0
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 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> (258)
769

>  <Formula> (258)
C15H12O4

>  <MolWeight> (258)
256.25338

>  <Cat> (258)
S2404

>  <Name> (258)
Isoliquiritigenin

>  <Synonyms> (258)
N/A

>  <Target> (258)
Others

>  <Form> (258)
Free Base

>  <CAS> (258)
961-29-5

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

$$$$
Sophocarpine.cdx
csChFnd80/05312116332D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.1951    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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 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 10  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  9 21  1  6  0  0  0
  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (259)
770

>  <Formula> (259)
C15H22N2O

>  <MolWeight> (259)
246.34798

>  <Cat> (259)
S2405

>  <Name> (259)
Sophocarpine

>  <Synonyms> (259)
N/A

>  <Target> (259)
Others

>  <Form> (259)
Free Base

>  <CAS> (259)
6483-15-4

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

$$$$
Curcumol.cdx
csChFnd80/05312116332D

 18 20  0  0  0  0  0  0  0  0999 V2000
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    2.3515    2.4012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
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 10  3  1  0  0  0  0
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 10 12  1  1  0  0  0
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 13 15  1  0  0  0  0
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  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (260)
772

>  <Formula> (260)
C15H24O2

>  <MolWeight> (260)
236.34986

>  <Cat> (260)
S2407

>  <Name> (260)
Curcumol

>  <Synonyms> (260)
N/A

>  <Target> (260)
JAK

>  <Form> (260)
Free Base

>  <CAS> (260)
4871-97-0

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

$$$$
Astragaloside A.cdx
csChFnd80/05312116332D

 58 65  0  0  0  0  0  0  0  0999 V2000
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    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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Astragaloside A

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Cyclosiversioside F

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Calcium Channel

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Free Base

>  <CAS> (261)
83207-58-3

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

$$$$
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C26H23F2N3O4

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S2714

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LY411575

>  <Synonyms> (262)
N/A 

>  <Target> (262)
Gamma-secretase

>  <Form> (262)
Free Base

>  <CAS> (262)
209984-57-6

>  <URL> (262)
http://www.selleckchem.com/products/ly-411575.html

$$$$
TG1012009.cdx
csChFnd80/05312116332D

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797

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C26H35N7O2S

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509.6668

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S2692

>  <Name> (263)
TG101209

>  <Synonyms> (263)
N/A

>  <Target> (263)
Flt, JAK, c-RET

>  <Form> (263)
Free Base

>  <CAS> (263)
936091-14-4

>  <URL> (263)
http://www.selleckchem.com/products/tg101209.html

$$$$

csChFnd80/05312116332D

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802

>  <Formula> (264)
C22H30Cl2N4O6

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517.4028

>  <Cat> (264)
S2485

>  <Name> (264)
Mitoxantrone 2HCl

>  <Synonyms> (264)
NSC-301739

>  <Target> (264)
Topoisomerase

>  <Form> (264)
Dihydrochloride

>  <CAS> (264)
70476-82-3

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

$$$$
Mycophenolic acid.cdx
csChFnd80/05312116332D

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    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0495    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  7 14  2  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  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  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (265)
804

>  <Formula> (265)
C17H20O6

>  <MolWeight> (265)
320.3371

>  <Cat> (265)
S2487

>  <Name> (265)
Mycophenolic acid

>  <Synonyms> (265)
Mycophenolate, RS-61443

>  <Target> (265)
Dehydrogenase

>  <Form> (265)
Free Base

>  <CAS> (265)
24280-93-1

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

$$$$
Olanzapine.cdx
csChFnd80/05312116332D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.2342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042    2.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8146    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2458    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572    7.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    7.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536    5.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
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  7  1  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14  3  1  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (266)
808

>  <Formula> (266)
C17H20N4S

>  <MolWeight> (266)
312.4325

>  <Cat> (266)
S2493

>  <Name> (266)
Olanzapine (Zyprexa)

>  <Synonyms> (266)
Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera 

>  <Target> (266)
5-HT Receptor, Dopamine Receptor

>  <Form> (266)
Free Base

>  <CAS> (266)
132539-06-1

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

$$$$
Rosiglitazone maleate.cdx
csChFnd80/05312116332D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    8.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4537    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    6.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863    8.6628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9106    7.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169    5.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5951    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (267)
816

>  <Formula> (267)
C22H23N3O7S

>  <MolWeight> (267)
473.49892

>  <Cat> (267)
S2505

>  <Name> (267)
Rosiglitazone maleate

>  <Synonyms> (267)
N/A

>  <Target> (267)
PPAR

>  <Form> (267)
Maleate

>  <CAS> (267)
155141-29-0

>  <URL> (267)
http://www.selleckchem.com/products/Rosiglitazone-maleate.html

$$$$
Ciclopirox.cdx
csChFnd80/05312116332D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
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  9 14  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <Mol_ID> (268)
829

>  <Formula> (268)
C12H17NO2

>  <MolWeight> (268)
207.26888

>  <Cat> (268)
S2528

>  <Name> (268)
Ciclopirox (Penlac)

>  <Synonyms> (268)
Batrafen, Loprox, Mycoster, Stieprox, HOE 296b 

>  <Target> (268)
ATPase

>  <Form> (268)
Free Base

>  <CAS> (268)
29342-05-0

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

$$$$
CP-690550 citrate.cdx
csChFnd80/05312116332D

 36 37  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (269)
841

>  <Formula> (269)
C22H28N6O8

>  <MolWeight> (269)
504.49312

>  <Cat> (269)
S5001

>  <Name> (269)
Tofacitinib citrate (CP-690550 citrate)

>  <Synonyms> (269)
N/A 

>  <Target> (269)
JAK

>  <Form> (269)
Citrate

>  <CAS> (269)
540737-29-9

>  <URL> (269)
http://www.selleckchem.com/products/CP-690550.html

$$$$
Toremifene Citrate.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (270)
842

>  <Formula> (270)
C32H36ClNO8

>  <MolWeight> (270)
598.08314

>  <Cat> (270)
S1776

>  <Name> (270)
Toremifene Citrate (Fareston, Acapodene)

>  <Synonyms> (270)
Fareston, Acapodene

>  <Target> (270)
Estrogen/progestogen Receptor

>  <Form> (270)
Citrate 

>  <CAS> (270)
89778-27-8

>  <URL> (270)
www.selleckchem.com/products/Toremifene-Citrate(Fareston).html

$$$$
BI 6727.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (271)
844

>  <Formula> (271)
C34H50N8O3

>  <MolWeight> (271)
618.8126

>  <Cat> (271)
S2235

>  <Name> (271)
BI6727 (Volasertib)

>  <Synonyms> (271)
N/A 

>  <Target> (271)
PLK 

>  <Form> (271)
Free Base

>  <CAS> (271)
755038-65-4

>  <URL> (271)
http://www.selleckchem.com/products/BI6727-Volasertib.html

$$$$
MG132.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (272)
856

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C26H41N3O5

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475.62084

>  <Cat> (272)
S2619

>  <Name> (272)
MG-132

>  <Synonyms> (272)
N/A 

>  <Target> (272)
Proteasome

>  <Form> (272)
Free Base

>  <CAS> (272)
133407-82-6 

>  <URL> (272)
http://www.selleckchem.com/products/MG132.html

$$$$
PP121.cdx
csChFnd80/05312116332D

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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  1 11  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 15  1  0  0  0  0
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 23 13  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (273)
858

>  <Formula> (273)
C17H17N7

>  <MolWeight> (273)
319.36378

>  <Cat> (273)
S2622

>  <Name> (273)
PP-121

>  <Synonyms> (273)
N/A

>  <Target> (273)
DNA-PK, mTOR, PDGF

>  <Form> (273)
Free Base

>  <CAS> (273)
1092788-83-4

>  <URL> (273)
http://www.selleckchem.com/products/PP121.html

$$$$
WP1130.cdx
csChFnd80/05312116332D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  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
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
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 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (274)
861

>  <Formula> (274)
C19H18BrN3O

>  <MolWeight> (274)
384.26972

>  <Cat> (274)
S2243

>  <Name> (274)
Degrasyn (WP1130)

>  <Synonyms> (274)
N/A

>  <Target> (274)
DUB, Bcr-Abl

>  <Form> (274)
Free Base

>  <CAS> (274)
856243-80-6

>  <URL> (274)
http://www.selleckchem.com/products/WP1130.html

$$$$
Cortisone acetate.cdx
csChFnd80/05312116332D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 10  5  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 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 17 32  1  6  0  0  0
M  END
>  <Mol_ID> (275)
865

>  <Formula> (275)
C23H30O6

>  <MolWeight> (275)
402.4807

>  <Cat> (275)
S2559

>  <Name> (275)
Cortisone acetate (Cortone)

>  <Synonyms> (275)
Artriona, Biocort Acetate, Cortadren, Incortin, NSC 49420, Scheroson 

>  <Target> (275)
Glucocorticoid Receptor

>  <Form> (275)
Free Base

>  <CAS> (275)
18357

>  <URL> (275)
http://www.selleckchem.com/products/Cortisone-acetate-Cortone.html

$$$$
Rosiglitazone.cdx
csChFnd80/05312116332D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 23 19  1  0  0  0  0
 23 24  2  0  0  0  0
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M  END
>  <Mol_ID> (276)
867

>  <Formula> (276)
C18H19N3O3S

>  <MolWeight> (276)
357.42676

>  <Cat> (276)
S2556

>  <Name> (276)
Rosiglitazone (Avandia)

>  <Synonyms> (276)
Avandia, BRL-49653

>  <Target> (276)
PPAR

>  <Form> (276)
Free Base

>  <CAS> (276)
122320-73-4

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

$$$$
BKM-120.cdx
csChFnd80/05312116332D

 29 32  0  0  0  0  0  0  0  0999 V2000
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mTOR

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IGF-1R

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468740-43-4

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http://www.selleckchem.com/products/BMS-536924.html

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Akt

>  <Form> (289)
Free Base

>  <CAS> (289)
937174-76-0

>  <URL> (289)
http://www.selleckchem.com/products/GSK690693.html

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C21H20O6

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>  <Cat> (290)
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Curcumin

>  <Synonyms> (290)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

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NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (290)
Free Base

>  <CAS> (290)
458-37-7

>  <URL> (290)
http://www.selleckchem.com/products/Curcumin.html

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N/A 

>  <Target> (298)
mTOR, PI3K

>  <Form> (298)
Free Base

>  <CAS> (298)
1032754-93-0

>  <URL> (298)
http://www.selleckchem.com/products/GDC-0980-RG7422.html

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C24H25ClFN5O2

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Dacomitinib (PF299804, PF-00299804)

>  <Synonyms> (299)
N/A

>  <Target> (299)
EGFR

>  <Form> (299)
Free Base

>  <CAS> (299)
1110813-31-4

>  <URL> (299)
http://www.selleckchem.com/products/pf299804.html

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N/A

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GSK-3

>  <Form> (300)
Free Base

>  <CAS> (300)
264218-23-7

>  <URL> (300)
http://www.selleckchem.com/products/sb-415286.html

$$$$
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>  <Synonyms> (301)
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>  <Target> (301)
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>  <Form> (301)
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>  <URL> (301)
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$$$$
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>  <Mol_ID> (302)
950

>  <Formula> (302)
C21H28N6O2

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S2768

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Dinaciclib (SCH727965)

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N/A 

>  <Target> (302)
CDK

>  <Form> (302)
Free Base

>  <CAS> (302)
779353-01-4

>  <URL> (302)
http://www.selleckchem.com/products/dinaciclib-sch727965.html

$$$$
PAC1.cdx
csChFnd80/05312116332D

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 13  3  1  0  0  0  0
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M  END
>  <Mol_ID> (303)
956

>  <Formula> (303)
C23H28N4O2

>  <MolWeight> (303)
392.49402

>  <Cat> (303)
S2738

>  <Name> (303)
PAC-1

>  <Synonyms> (303)
Procaspase activating compound 1

>  <Target> (303)
Caspase

>  <Form> (303)
Free Base

>  <CAS> (303)
315183-21-2

>  <URL> (303)
http://www.selleckchem.com/products/pac-1.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (304)
958

>  <Formula> (304)
C20H22ClN3O2

>  <MolWeight> (304)
371.86058

>  <Cat> (304)
S2627

>  <Name> (304)
Tubastatin A hydrochloride

>  <Synonyms> (304)
N/A

>  <Target> (304)
HDAC

>  <Form> (304)
Hydrochloride

>  <CAS> (304)
1310693-92-5

>  <URL> (304)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

$$$$
PF-04691502.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (305)
960

>  <Formula> (305)
C22H27N5O4

>  <MolWeight> (305)
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>  <Cat> (305)
S2743

>  <Name> (305)
PF-04691502

>  <Synonyms> (305)
N/A

>  <Target> (305)
mTOR, PI3K, Akt

>  <Form> (305)
Free Base

>  <CAS> (305)
1013101-36-4 

>  <URL> (305)
http://www.selleckchem.com/products/pf-04691502.html

$$$$
Lacidipine.cdx
csChFnd80/05312116332D

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    1.2124    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6879    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3879    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7928    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4928    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4928    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8928    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2977    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  8 20  1  0  0  0  0
 20 33  2  0  0  0  0
M  END
>  <Mol_ID> (306)
968

>  <Formula> (306)
C26H33NO6

>  <MolWeight> (306)
455.54332

>  <Cat> (306)
S1994

>  <Name> (306)
Lacidipine (Lacipil, Motens)

>  <Synonyms> (306)
Lacipil, Motens

>  <Target> (306)
Calcium Channel 

>  <Form> (306)
Free Base

>  <CAS> (306)
103890-78-4

>  <URL> (306)
http://www.selleckchem.com/products/lacidipine-lacipil-motens.html

$$$$
Butoconazole nitrate.cdx
csChFnd80/05312116332D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0707    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    7.7707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    3.2873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    5.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.8659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0716    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0716    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  6 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 15 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 15  1  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (307)
979

>  <Formula> (307)
C19H18Cl3N3O3S

>  <MolWeight> (307)
474.78852

>  <Cat> (307)
S1833

>  <Name> (307)
Butoconazole nitrate

>  <Synonyms> (307)
N/A

>  <Target> (307)
Antifection

>  <Form> (307)
Nitrate

>  <CAS> (307)
64872-77-1

>  <URL> (307)
http://www.selleckchem.com/products/butoconazole-nitrate.html

$$$$
Lonidamine.cdx
csChFnd80/05312116332D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    6.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8583    5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909    6.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542    7.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    7.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    3.8786    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6556    7.1180    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (308)
991

>  <Formula> (308)
C15H10Cl2N2O2

>  <MolWeight> (308)
321.1581

>  <Cat> (308)
S2610

>  <Name> (308)
Lonidamine

>  <Synonyms> (308)
N/A

>  <Target> (308)
Others

>  <Form> (308)
Free Base

>  <CAS> (308)
50264-69-2

>  <URL> (308)
http://www.selleckchem.com/products/lonidamine.html

$$$$
Pioglitazone.cdx
csChFnd80/05312116332D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    0.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (309)
995

>  <Formula> (309)
C19H20N2O3S

>  <MolWeight> (309)
356.4387

>  <Cat> (309)
S2590

>  <Name> (309)
Pioglitazone (Actos)

>  <Synonyms> (309)
N/A 

>  <Target> (309)
PPAR

>  <Form> (309)
Free Base

>  <CAS> (309)
111025-46-8

>  <URL> (309)
http://www.selleckchem.com/products/pioglitazone-actos.html

$$$$
Geniposidic acid.cdx
csChFnd80/05312116332D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8371    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    5.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4164    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    8.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413   10.4854    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  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  6  0  0  0
 11 10  1  1  0  0  0
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 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 11  1  0  0  0  0
 14 17  1  6  0  0  0
 16 18  1  6  0  0  0
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 13 20  1  1  0  0  0
  5 21  1  6  0  0  0
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 20 23  1  0  0  0  0
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 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (310)
1005

>  <Formula> (310)
C16H22O10

>  <MolWeight> (310)
374.33988

>  <Cat> (310)
S2413

>  <Name> (310)
Geniposidic acid

>  <Synonyms> (310)
N/A

>  <Target> (310)
Immunology & Inflammation related

>  <Form> (310)
Free Base

>  <CAS> (310)
27741-01-1

>  <URL> (310)
http://www.selleckchem.com/products/geniposidic-acid.html

$$$$
Idebenone.cdx
csChFnd80/05312116332D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3452    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (311)
1007

>  <Formula> (311)
C19H30O5

>  <MolWeight> (311)
338.4385

>  <Cat> (311)
S2605

>  <Name> (311)
Idebenone

>  <Synonyms> (311)
N/A

>  <Target> (311)
ROS

>  <Form> (311)
Free Base

>  <CAS> (311)
58186-27-9

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

$$$$
Thalidomide.cdx
csChFnd80/05312116332D

 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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    7.7544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    3.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
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M  END
>  <Mol_ID> (312)
1023

>  <Formula> (312)
C13H10N2O4

>  <MolWeight> (312)
258.2295

>  <Cat> (312)
S1193

>  <Name> (312)
Thalidomide

>  <Synonyms> (312)
Thalomid 

>  <Target> (312)
E3 Ligase ,TNF-alpha

>  <Form> (312)
Free Base

>  <CAS> (312)
50-35-1

>  <URL> (312)
http://www.selleckchem.com/products/Thalidomide.html

$$$$
Dacarbazine.cdx
csChFnd80/05312116332D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    0.7742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    1.1365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811    2.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (313)
1026

>  <Formula> (313)
C6H10N6O

>  <MolWeight> (313)
182.1832

>  <Cat> (313)
S1221

>  <Name> (313)
Dacarbazine (DTIC-Dome)

>  <Synonyms> (313)
DTIC 

>  <Target> (313)
DNA/RNA Synthesis

>  <Form> (313)
Free Base

>  <CAS> (313)
891986

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

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/05312116332D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  5  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
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 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (314)
1030

>  <Formula> (314)
C14H22N2O

>  <MolWeight> (314)
234.33728

>  <Cat> (314)
S1357

>  <Name> (314)
Lidocaine (Alphacaine)

>  <Synonyms> (314)
Alphacaine, Xylocaine, lignocaine

>  <Target> (314)
Histamine Receptor

>  <Form> (314)
Free Base

>  <CAS> (314)
137-58-6

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

$$$$
PHA.cdx
csChFnd80/05312116332D

 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
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    7.2488    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
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 15 10  1  0  0  0  0
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M  END
>  <Mol_ID> (315)
1034

>  <Formula> (315)
C12H11N3O

>  <MolWeight> (315)
213.23524

>  <Cat> (315)
S2742

>  <Name> (315)
PHA-767491

>  <Synonyms> (315)
N/A 

>  <Target> (315)
CDK

>  <Form> (315)
Free Base

>  <CAS> (315)
845714-00-3

>  <URL> (315)
http://www.selleckchem.com/products/pha-767491.html

$$$$
Sodium salicylate.cdx
csChFnd80/05312116332D

 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
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    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
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  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> (316)
1036

>  <Formula> (316)
C7H6NaO3

>  <MolWeight> (316)
161.11051

>  <Cat> (316)
S3137

>  <Name> (316)
Sodium salicylate

>  <Synonyms> (316)
N/A 

>  <Target> (316)
NF-¦ÊB

>  <Form> (316)
sodium salt

>  <CAS> (316)
54-21-7

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

$$$$
TPCA-1.cdx
csChFnd80/05312116332D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0330    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9947    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    2.6856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (317)
1039

>  <Formula> (317)
C12H10FN3O2S

>  <MolWeight> (317)
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S2824

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TPCA-1

>  <Synonyms> (317)
N/A 

>  <Target> (317)
IKK

>  <Form> (317)
Free Base

>  <CAS> (317)
507475-17-4

>  <URL> (317)
http://www.selleckchem.com/products/tpca-1.html

$$$$
Tideglusib.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (318)
1068

>  <Formula> (318)
C19H14N2O2S

>  <MolWeight> (318)
334.39166

>  <Cat> (318)
S2823

>  <Name> (318)
Tideglusib

>  <Synonyms> (318)
N/A 

>  <Target> (318)
GSK-3

>  <Form> (318)
Free Base

>  <CAS> (318)
865854-05-3 

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

$$$$
Ascorbic acid.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (319)
1070

>  <Formula> (319)
C6H8O6

>  <MolWeight> (319)
176.12412

>  <Cat> (319)
S3114

>  <Name> (319)
Vitamin C (Ascorbic acid)

>  <Synonyms> (319)
N/A 

>  <Target> (319)
Vitamin

>  <Form> (319)
Free Base

>  <CAS> (319)
50-81-7

>  <URL> (319)
http://www.selleckchem.com/products/vitamin-c-ascorbic-acid.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (320)
1072

>  <Formula> (320)
C40H57N5O7

>  <MolWeight> (320)
719.90988

>  <Cat> (320)
S2853

>  <Name> (320)
Carfilzomib (PR-171)

>  <Synonyms> (320)
N/A 

>  <Target> (320)
Proteasome

>  <Form> (320)
Free Base

>  <CAS> (320)
868540-17-4

>  <URL> (320)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

$$$$
WHI-P154.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (321)
1090

>  <Formula> (321)
C16H14BrN3O3

>  <MolWeight> (321)
376.20466

>  <Cat> (321)
S2867

>  <Name> (321)
WHI-P154

>  <Synonyms> (321)
N/A

>  <Target> (321)
JAK, EGFR

>  <Form> (321)
Free Base

>  <CAS> (321)
211555-04-3

>  <URL> (321)
http://www.selleckchem.com/products/whi-p154.html

$$$$
Diclofenac Diethylamine.cdx
csChFnd80/05312116332D

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    7.2662    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    7.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2083    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2083    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4208    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6332    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4208    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (322)
1096

>  <Formula> (322)
C18H22Cl2N2O2

>  <MolWeight> (322)
369.28548

>  <Cat> (322)
S3063

>  <Name> (322)
Diclofenac Diethylamine

>  <Synonyms> (322)
N/A

>  <Target> (322)
COX

>  <Form> (322)
Diethylamine

>  <CAS> (322)
78213-16-8

>  <URL> (322)
http://www.selleckchem.com/products/diclofenac-diethylamine.html

$$$$
CATAFLAM (diclofenac potassium).cdx
csChFnd80/05312116332D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2166    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7806    4.0785    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  9 17  1  0  0  0  0
 12 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (323)
1097

>  <Formula> (323)
C14H10Cl2KNO2

>  <MolWeight> (323)
334.239

>  <Cat> (323)
S3062

>  <Name> (323)
Diclofenac Potassium

>  <Synonyms> (323)
N/A

>  <Target> (323)
Immunology & Inflammation related

>  <Form> (323)
Potassium

>  <CAS> (323)
15307-81-0

>  <URL> (323)
http://www.selleckchem.com/products/diclofenac-potassium.html

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/05312116332D

 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> (324)
1107

>  <Formula> (324)
C9H10O3

>  <MolWeight> (324)
166.1739

>  <Cat> (324)
S2425

>  <Name> (324)
Apocynin (Acetovanillone)

>  <Synonyms> (324)
N/A

>  <Target> (324)
NADPH oxidase

>  <Form> (324)
Free Base

>  <CAS> (324)
498-02-2

>  <URL> (324)
http://www.selleckchem.com/products/apocynin-acetovanillone.html

$$$$
Gambogic acid.cdx
csChFnd80/05312116332D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.5346    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5362    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    4.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7110    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    2.1731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0705    6.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    0.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    4.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    7.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048    5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    7.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    9.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    6.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2475    7.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    3.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    8.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    8.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9717    2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3704    3.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4930    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8958    2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2007    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4818    4.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    4.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    4.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    7.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 21 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 28 39  1  1  0  0  0
  8 40  2  0  0  0  0
  3  5  1  1  0  0  0
 41 42  1  0  0  0  0
 42  1  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
  3 45  1  0  0  0  0
 45 41  1  0  0  0  0
 42 46  1  6  0  0  0
 10 46  1  6  0  0  0
M  END
>  <Mol_ID> (325)
1109

>  <Formula> (325)
C38H44O8

>  <MolWeight> (325)
628.75116

>  <Cat> (325)
S2448

>  <Name> (325)
Gambogic Acid

>  <Synonyms> (325)
N/A

>  <Target> (325)
Bcl-2,Caspase

>  <Form> (325)
Free Base

>  <CAS> (325)
2752-65-0

>  <URL> (325)
http://www.selleckchem.com/products/gambogic-acid.html

$$$$
MRS 2578.cdx
csChFnd80/05312116332D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.0513    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5315    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5828    1.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    3.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7456    2.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5828    2.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5828    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5315    4.8969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    1.3935    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9599    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1742    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    3.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3172    2.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3885    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    0.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1742    5.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9599    4.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3885    4.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943    1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1029    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6943    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
 12  1  2  0  0  0  0
 17  1  1  0  0  0  0
  2 18  1  0  0  0  0
  6  2  1  0  0  0  0
 11  2  2  0  0  0  0
  3  8  2  0  0  0  0
  9  3  2  0  0  0  0
  4  7  2  0  0  0  0
 10  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
 15 13  2  0  0  0  0
 23 13  1  0  0  0  0
 16 14  2  0  0  0  0
 24 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 28 17  1  0  0  0  0
 18 27  1  0  0  0  0
 26 19  2  0  0  0  0
 25 20  2  0  0  0  0
 21 23  2  0  0  0  0
 26 21  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 27 29  1  0  0  0  0
 30 28  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (326)
1113

>  <Formula> (326)
C20H20N6S4

>  <MolWeight> (326)
472.673

>  <Cat> (326)
S2855

>  <Name> (326)
MRS 2578

>  <Synonyms> (326)
N/A

>  <Target> (326)
P2 Receptor

>  <Form> (326)
Free Base

>  <CAS> (326)
711019-86-2

>  <URL> (326)
http://www.selleckchem.com/products/mrs-2578.html

$$$$
Betulinic acid.cdx
csChFnd80/05312116332D

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Betulinic acid

>  <Target> (327)
N/A

>  <Form> (327)
Free Base

>  <CAS> (327)
472-15-1

>  <URL> (327)
http://www.selleckchem.com/products/betulinic-acid.html

$$$$
Triptolide.cdx
csChFnd80/05312116332D

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Triptolide

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N/A

>  <Target> (328)
NF-¦ÊB

>  <Form> (328)
Free Base

>  <CAS> (328)
38748-32-2

>  <URL> (328)
http://www.selleckchem.com/products/triptolide.html

$$$$
GW 441756.cdx
csChFnd80/05312116332D

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C17H13N3O

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GW 441756

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N/A

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Others

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Free Base

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504433-23-2

>  <URL> (329)
http://www.selleckchem.com/products/gw-441756.html

$$$$
PF477736.cdx
csChFnd80/05312116332D

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C22H25N7O2

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Chk

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952021-60-2

>  <URL> (330)
http://www.selleckchem.com/products/pf-477736.html

$$$$
Dapivirine.cdx
csChFnd80/05312116332D

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Dapivirine (TMC120)

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Reverse Transcriptase

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Free Base

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244767-67-7

>  <URL> (331)
http://www.selleckchem.com/products/dapivirine.html

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869288-64-2

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http://www.selleckchem.com/products/pf-573228.html

$$$$
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>  <URL> (333)
http://www.selleckchem.com/products/salubrinal.html

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MT Receptor

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Free Base

>  <CAS> (334)
73-31-4

>  <URL> (334)
http://www.selleckchem.com/products/Melatonin.html

$$$$
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 32 34  1  0  0  0  0
 30 35  2  0  0  0  0
M  END
>  <Mol_ID> (335)
1179

>  <Formula> (335)
C23H23N7O5

>  <MolWeight> (335)
477.47262

>  <Cat> (335)
S1497

>  <Name> (335)
Pralatrexate(Folotyn)

>  <Synonyms> (335)
Folotyn

>  <Target> (335)
DHFR

>  <Form> (335)
Free Base

>  <CAS> (335)
146464-95-1

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

$$$$
Pranoprofen.cdx
csChFnd80/05312116332D

 19 21  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
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 16 18  2  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (336)
1187

>  <Formula> (336)
C15H13NO3

>  <MolWeight> (336)
255.26862

>  <Cat> (336)
S1960

>  <Name> (336)
Pranoprofen

>  <Synonyms> (336)
N/A

>  <Target> (336)
COX

>  <Form> (336)
Free Base

>  <CAS> (336)
52549-17-4

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

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/05312116332D

 30 32  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
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   10.8909    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  5 13  1  1  0  0  0
 10 14  1  1  0  0  0
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 17 16  1  6  0  0  0
M  END
>  <Mol_ID> (337)
1195

>  <Formula> (337)
C24H36O5

>  <MolWeight> (337)
404.53964

>  <Cat> (337)
S2061

>  <Name> (337)
Lovastatin (Mevacor)

>  <Synonyms> (337)
N/A

>  <Target> (337)
HMG-CoA Reductase

>  <Form> (337)
Free Base

>  <CAS> (337)
75330-75-5

>  <URL> (337)
http://www.selleckchem.com/products/lovastatin-mevacor.html

$$$$
Atorvastatin calcium.cdx
csChFnd80/05312116332D

 83 88  0  0  0  0  0  0  0  0999 V2000
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   20.4408   11.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3978   14.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1788   15.8163    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (338)
1203

>  <Formula> (338)
C66H68CaF2N4O10

>  <MolWeight> (338)
1155.3417264

>  <Cat> (338)
S2077

>  <Name> (338)
Atorvastatin calcium (Lipitor)

>  <Synonyms> (338)
N/A

>  <Target> (338)
HMG-CoA Reductase

>  <Form> (338)
Calcium 

>  <CAS> (338)
134523-03-8

>  <URL> (338)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
Moexipril hydrochloride.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (339)
1205

>  <Formula> (339)
C27H35ClN2O7

>  <MolWeight> (339)
535.029

>  <Cat> (339)
S2079

>  <Name> (339)
Moexipril HCl

>  <Synonyms> (339)
N/A

>  <Target> (339)
RAAS

>  <Form> (339)
Hydrochloride

>  <CAS> (339)
82586-52-5

>  <URL> (339)
http://www.selleckchem.com/products/moexipril-hydrochloride.html

$$$$
Rasagiline mesylate.cdx
csChFnd80/05312116332D

 18 18  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (340)
1214

>  <Formula> (340)
C13H17NO3S

>  <MolWeight> (340)
267.34398

>  <Cat> (340)
S2102

>  <Name> (340)
Rasagiline mesylate

>  <Synonyms> (340)
N/A

>  <Target> (340)
MAO

>  <Form> (340)
Mesylate

>  <CAS> (340)
161735-79-1

>  <URL> (340)
http://www.selleckchem.com/products/rasagiline-mesylate.html

$$$$
Proparacaine hydrochloride.cdx
csChFnd80/05312116332D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (341)
1239

>  <Formula> (341)
C16H27ClN2O3

>  <MolWeight> (341)
330.85018

>  <Cat> (341)
S1828

>  <Name> (341)
Proparacaine HCl

>  <Synonyms> (341)
N/A

>  <Target> (341)
Sodium Channel

>  <Form> (341)
Hydrochloride

>  <CAS> (341)
1452000

>  <URL> (341)
http://www.selleckchem.com/products/proparacaine-hcl.html

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/05312116332D

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 28  1  1  0  0  0  0
M  END
>  <Mol_ID> (342)
1240

>  <Formula> (342)
C18H14N4O5S

>  <MolWeight> (342)
398.39256

>  <Cat> (342)
S1576

>  <Name> (342)
Sulfasalazine (Azulfidine)

>  <Synonyms> (342)
Azulfidine, Salazopyrin, Sulphasalazine

>  <Target> (342)
COX,NF-¦ÊB

>  <Form> (342)
Free Base

>  <CAS> (342)
599-79-1

>  <URL> (342)
http://www.selleckchem.com/products/Sulfasalazine(Azulfidine).html

$$$$
BAY 11-7082.cdx
csChFnd80/05312116332D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (343)
1242

>  <Formula> (343)
C10H9NO2S

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S2913

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BAY 11-7082 (BAY 11-7821)

>  <Synonyms> (343)
N/A

>  <Target> (343)
I¦ÊB/IKK

>  <Form> (343)
Free Base

>  <CAS> (343)
19542-67-7

>  <URL> (343)
http://www.selleckchem.com/products/bay-11-7082-bay-11-7821.html

$$$$
Apoptosis Activator II.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (344)
1243

>  <Formula> (344)
C15H9Cl2NO2

>  <MolWeight> (344)
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S2927

>  <Name> (344)
Apoptosis Activator 2

>  <Synonyms> (344)
N/A

>  <Target> (344)
Caspase

>  <Form> (344)
Free Base

>  <CAS> (344)
79183-19-0

>  <URL> (344)
http://www.selleckchem.com/products/apoptosis-activator-2.html

$$$$
GNF-2.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (345)
1244

>  <Formula> (345)
C18H13F3N4O2

>  <MolWeight> (345)
374.3166296

>  <Cat> (345)
S2899

>  <Name> (345)
GNF-2

>  <Synonyms> (345)
N/A

>  <Target> (345)
Bcr-Abl

>  <Form> (345)
Free Base

>  <CAS> (345)
778270-11-4

>  <URL> (345)
http://www.selleckchem.com/products/gnf-2.html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (346)
1245

>  <Formula> (346)
C16H19BrN2OS

>  <MolWeight> (346)
367.30386

>  <Cat> (346)
S2929

>  <Name> (346)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (346)
N/A

>  <Target> (346)
p53

>  <Form> (346)
HBr

>  <CAS> (346)
63208-82-2

>  <URL> (346)
http://www.selleckchem.com/products/pifithrin-alpha.html

$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (347)
1259

>  <Formula> (347)
C32H30FN3O10

>  <MolWeight> (347)
635.5931032

>  <Cat> (347)
S4001

>  <Name> (347)
Cabozantinib malate

>  <Synonyms> (347)
N/A

>  <Target> (347)
VEGFR

>  <Form> (347)
Malate

>  <CAS> (347)
1140909-48-3

>  <URL> (347)
http://www.selleckchem.com/products/cabozantinib-malate.html

$$$$
PF-06405761.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (348)
1264

>  <Formula> (348)
C16H17N3O4S

>  <MolWeight> (348)
347.38888

>  <Cat> (348)
S1216

>  <Name> (348)
PFI-1(PF-6405761) 

>  <Synonyms> (348)
PF-06405761

>  <Target> (348)
Epigenetic Reader Domain

>  <Form> (348)
Free Base

>  <CAS> (348)
1403764-72-6

>  <URL> (348)
http://www.selleckchem.com/products/pfl-1.html

$$$$
Lithocholic acid.cdx
csChFnd80/05312116332D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 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
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 14 30  1  1  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
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 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> (349)
1268

>  <Formula> (349)
C24H40O3

>  <MolWeight> (349)
376.5726

>  <Cat> (349)
S4003

>  <Name> (349)
Lithocholic acid

>  <Synonyms> (349)
N/A

>  <Target> (349)
FXR

>  <Form> (349)
Free Base

>  <CAS> (349)
434-13-9

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

$$$$
QNZ.cdx
csChFnd80/05312116332D

 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
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  1 10  2  0  0  0  0
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 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
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M  END
>  <Mol_ID> (350)
1281

>  <Formula> (350)
C22H20N4O

>  <MolWeight> (350)
356.4204

>  <Cat> (350)
S4902

>  <Name> (350)
QNZ (EVP4593)

>  <Synonyms> (350)
N/A

>  <Target> (350)
NF-¦ÊB

>  <Form> (350)
Free Base

>  <CAS> (350)
545380-34-5

>  <URL> (350)
http://www.selleckchem.com/products/qnz-evp4593.html

$$$$
Griseofulvin.cdx
csChFnd80/05312116332D

 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
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 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
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 17 18  1  0  0  0  0
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 10 23  1  1  0  0  0
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  8  9  1  1  0  0  0
  8  7  1  6  0  0  0
M  END
>  <Mol_ID> (351)
1311

>  <Formula> (351)
C17H17ClO6

>  <MolWeight> (351)
352.76628

>  <Cat> (351)
S4071

>  <Name> (351)
Griseofulvin

>  <Synonyms> (351)
N/A

>  <Target> (351)
Microtubule Associated

>  <Form> (351)
Free Base

>  <CAS> (351)
126-07-8

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

$$$$
sodium phenylbutyrate.cdx
csChFnd80/05312116332D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (352)
1333

>  <Formula> (352)
C10H11NaO2

>  <MolWeight> (352)
186.18291

>  <Cat> (352)
S4125

>  <Name> (352)
Sodium Phenylbutyrate

>  <Synonyms> (352)
N/A

>  <Target> (352)
HDAC

>  <Form> (352)
Sodium Salt

>  <CAS> (352)
1716-12-7

>  <URL> (352)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/05312116332D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (353)
1379

>  <Formula> (353)
C16H19N3O4S

>  <MolWeight> (353)
349.40476

>  <Cat> (353)
S2693

>  <Name> (353)
Resminostat (RAS2410)

>  <Synonyms> (353)
4SC-201, BYK408740

>  <Target> (353)
HDAC

>  <Form> (353)
Free Base

>  <CAS> (353)
864814-88-0

>  <URL> (353)
http://www.selleckchem.com/products/resminostat-ras2410.html

$$$$
Cepharanthine.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (354)
1385

>  <Formula> (354)
C37H38N2O6

>  <MolWeight> (354)
606.70742

>  <Cat> (354)
S4238

>  <Name> (354)
Cepharanthine

>  <Synonyms> (354)
N/A

>  <Target> (354)
TNF-alpha

>  <Form> (354)
Free Base

>  <CAS> (354)
481-49-2

>  <URL> (354)
http://www.selleckchem.com/products/cepharanthine.html

$$$$
b-AP15.cdx
csChFnd80/05312116332D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (355)
1399

>  <Formula> (355)
C22H17N3O6

>  <MolWeight> (355)
419.38688

>  <Cat> (355)
S4920

>  <Name> (355)
b-AP15

>  <Synonyms> (355)
N/A

>  <Target> (355)
DUB

>  <Form> (355)
Free Base

>  <CAS> (355)
1009817-63-3

>  <URL> (355)
http://www.selleckchem.com/products/b-ap15.html

$$$$
Benzbromarone .cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (356)
1419

>  <Formula> (356)
C17H12Br2O3

>  <MolWeight> (356)
424.08338

>  <Cat> (356)
S4221

>  <Name> (356)
Benzbromarone

>  <Synonyms> (356)
N/A

>  <Target> (356)
P450 (e.g. CYP17)

>  <Form> (356)
Free Base

>  <CAS> (356)
3562-84-3

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

$$$$
Clofibric acid.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (357)
1428

>  <Formula> (357)
C10H11ClO3

>  <MolWeight> (357)
214.64554

>  <Cat> (357)
S4207

>  <Name> (357)
Clofibric acid

>  <Synonyms> (357)
N/A

>  <Target> (357)
PPAR

>  <Form> (357)
Free Base

>  <CAS> (357)
882-09-7

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

$$$$
Cysteamine HCl.cdx
csChFnd80/05312116332D

  5  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (358)
1429

>  <Formula> (358)
C2H8ClNS

>  <MolWeight> (358)
113.60962

>  <Cat> (358)
S4206

>  <Name> (358)
Cysteamine HCl

>  <Synonyms> (358)
N/A

>  <Target> (358)
Others

>  <Form> (358)
Hydrochloride

>  <CAS> (358)
156-57-0

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

$$$$
fidaxomicin.cdx
csChFnd80/05312116332D

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M  CFW   8 B_NG_STER 2
M  CFW  12 B_NG_STER 2
M  END
>  <Mol_ID> (359)
1432

>  <Formula> (359)
C52H74Cl2O18

>  <MolWeight> (359)
1058.03916

>  <Cat> (359)
S4227

>  <Name> (359)
Fidaxomicin

>  <Synonyms> (359)
N/A

>  <Target> (359)
DNA/RNA Synthes

>  <Form> (359)
Free Base

>  <CAS> (359)
873857-62-6

>  <URL> (359)
http://www.selleckchem.com/products/fidaxomicin.html

$$$$
mevastatin.cdx
csChFnd80/05312116332D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (360)
1436

>  <Formula> (360)
C23H34O5

>  <MolWeight> (360)
390.51306

>  <Cat> (360)
S4223

>  <Name> (360)
Mevastatin

>  <Synonyms> (360)
N/A

>  <Target> (360)
HMG-CoA Reductase

>  <Form> (360)
Free Base

>  <CAS> (360)
73573-88-3

>  <URL> (360)
http://www.selleckchem.com/products/mevastatin.html

$$$$
HA14-1.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (361)
1455

>  <Formula> (361)
C17H17BrN2O5

>  <MolWeight> (361)
409.23128

>  <Cat> (361)
S1071

>  <Name> (361)
HA14-1

>  <Synonyms> (361)
HA141

>  <Target> (361)
Bcl-2

>  <Form> (361)
Free Base

>  <CAS> (361)
65673-63-4

>  <URL> (361)
http://www.selleckchem.com/products/HA14-1.html

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (362)
1464

>  <Formula> (362)
C23H32Cl3N3O

>  <MolWeight> (362)
472.87868

>  <Cat> (362)
S4255

>  <Name> (362)
Quinacrine 2HCl

>  <Synonyms> (362)
N/A

>  <Target> (362)
Phospholipase (e.g. PLA)

>  <Form> (362)
Dihydrochloride

>  <CAS> (362)
25329

>  <URL> (362)
http://www.selleckchem.com/products/quinacrine-2hcl.html

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/05312116332D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (363)
1465

>  <Formula> (363)
C8H7NO2S

>  <MolWeight> (363)
181.21168

>  <Cat> (363)
S2930

>  <Name> (363)
Pifithrin-¦Ì

>  <Synonyms> (363)
NSC 303580, PFT¦Ì

>  <Target> (363)
p53

>  <Form> (363)
Free Base

>  <CAS> (363)
64984-31-2

>  <URL> (363)
http://www.selleckchem.com/products/pifithrin-u.html

$$$$
(S)-(+)-FLURBIPROFEN.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (364)
1467

>  <Formula> (364)
C15H13FO2

>  <MolWeight> (364)
244.2609232

>  <Cat> (364)
S1679

>  <Name> (364)
Flurbiprofen

>  <Synonyms> (364)
Urbifen, Ansaid, Flurwood, Froben

>  <Target> (364)
COX

>  <Form> (364)
Free Base

>  <CAS> (364)
51543-39-6

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

$$$$
Mitotane.cdx
csChFnd80/05312116332D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (365)
1472

>  <Formula> (365)
C14H10Cl4

>  <MolWeight> (365)
320.0412

>  <Cat> (365)
S1732

>  <Name> (365)
Mitotane

>  <Synonyms> (365)
Lysodren, Mitotan

>  <Target> (365)
Others

>  <Form> (365)
Free Base

>  <CAS> (365)
53-19-0

>  <URL> (365)
http://www.selleckchem.com/products/Mitotane(Lysodren).html

$$$$
Tamibarotene.cdx
csChFnd80/05312116332D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (366)
1492

>  <Formula> (366)
C22H25NO3

>  <MolWeight> (366)
351.4388

>  <Cat> (366)
S4260

>  <Name> (366)
Tamibarotene

>  <Synonyms> (366)
N/A

>  <Target> (366)
Retinoid Receptor

>  <Form> (366)
Free Base

>  <CAS> (366)
94497-51-5

>  <URL> (366)
http://www.selleckchem.com/products/tamibarotene.html

$$$$
TTNPB.cdx
csChFnd80/05312116332D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (367)
1495

>  <Formula> (367)
C24H28O2

>  <MolWeight> (367)
348.47792

>  <Cat> (367)
S4627

>  <Name> (367)
TTNPB

>  <Synonyms> (367)
Ro 13-7410

>  <Target> (367)
Retinoid Receptor

>  <Form> (367)
Free Base

>  <CAS> (367)
71441-28-6

>  <URL> (367)
http://www.selleckchem.com/products/ttnpb-arotinoid-acid.html

$$$$
Vinorelbine tartrate.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (368)
1498

>  <Formula> (368)
C53H66N4O20

>  <MolWeight> (368)
1079.10594

>  <Cat> (368)
S4269

>  <Name> (368)
Vinorelbine Tartrate

>  <Synonyms> (368)
N/A

>  <Target> (368)
Microtubule Associated

>  <Form> (368)
Tartrate

>  <CAS> (368)
125317-39-7

>  <URL> (368)
http://www.selleckchem.com/products/vinorelbine-tartrate.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (369)
1499

>  <Formula> (369)
C25H35ClN4O2S

>  <MolWeight> (369)
491.089

>  <Cat> (369)
S4900

>  <Name> (369)
Tenovin-6

>  <Synonyms> (369)
N/A

>  <Target> (369)
p53,Sirtuin

>  <Form> (369)
Free Base

>  <CAS> (369)
1011557-82-6

>  <URL> (369)
http://www.selleckchem.com/products/tenovin-6.html

$$$$
Vincristine Sulfate.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (370)
1502

>  <Formula> (370)
C46H58N4O14S

>  <MolWeight> (370)
923.03612

>  <Cat> (370)
S1241

>  <Name> (370)
Vincristine Sulfate

>  <Synonyms> (370)
Leurocristine

>  <Target> (370)
Microtubule Associ

>  <Form> (370)
Free Base

>  <CAS> (370)
2068-78-2

>  <URL> (370)
http://www.selleckchem.com/products/Vincristine-Sulfate.html

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/05312116332D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (371)
1532

>  <Formula> (371)
C22H26ClF2NO4

>  <MolWeight> (371)
441.8959464

>  <Cat> (371)
S1549

>  <Name> (371)
Nebivolol HCl

>  <Synonyms> (371)
N/A

>  <Target> (371)
Adrenergic Receptor

>  <Form> (371)
Hydrochloride

>  <CAS> (371)
152520-56-4

>  <URL> (371)
http://www.selleckchem.com/products/Nebivolol(Bystolic).html

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/05312116332D

 58 61  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (372)
1534

>  <Formula> (372)
C44H69NO12

>  <MolWeight> (372)
804.01816

>  <Cat> (372)
S5003

>  <Name> (372)
Tacrolimus (FK506)

>  <Synonyms> (372)
FR900506

>  <Target> (372)
mTOR

>  <Form> (372)
Free Base

>  <CAS> (372)
104987-11-3

>  <URL> (372)
http://www.selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
R-Ruxolitinib.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (373)
1536

>  <Formula> (373)
C17H18N6

>  <MolWeight> (373)
306.36502

>  <Cat> (373)
S1378

>  <Name> (373)
Ruxolitinib (INCB018424)

>  <Synonyms> (373)
N/A

>  <Target> (373)
JAK

>  <Form> (373)
Free Base

>  <CAS> (373)
941678-49-5

>  <URL> (373)
http://www.selleckchem.com/products/INCB18424.html

$$$$
Temsirolimus.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (374)
1537

>  <Formula> (374)
C56H87NO16

>  <MolWeight> (374)
1030.28708

>  <Cat> (374)
S1044

>  <Name> (374)
Temsirolimus (CCI-779, NSC 683864)

>  <Synonyms> (374)
N/A

>  <Target> (374)
mTOR

>  <Form> (374)
Free Base

>  <CAS> (374)
162635-04-3

>  <URL> (374)
http://www.selleckchem.com/products/Temsirolimus.html

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (375)
1542

>  <Formula> (375)
C25H31N7O6

>  <MolWeight> (375)
525.55694

>  <Cat> (375)
S2018

>  <Name> (375)
ENMD-2076 L-(+)-Tartaric acid

>  <Synonyms> (375)
N/A

>  <Target> (375)
FLT3

>  <Form> (375)
Free Base

>  <CAS> (375)
1291074-87-7

>  <URL> (375)
http://www.selleckchem.com/products/enmd-2076-l-tartaric-acid.html

$$$$
S3027.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (376)
1553

>  <Formula> (376)
C30H30CaO8

>  <MolWeight> (376)
558.6324

>  <Cat> (376)
S3027

>  <Name> (376)
Fenoprofen calcium hydrate

>  <Synonyms> (376)
N/A

>  <Target> (376)
Immunology & Inflammation related

>  <Form> (376)
Calcium dihydrate salt

>  <CAS> (376)
71720-56-4

>  <URL> (376)
http://www.selleckchem.com/products/fenoprofen-calcium-hydrate.html

$$$$
S4503.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (377)
1556

>  <Formula> (377)
C18H32CaN2O10

>  <MolWeight> (377)
476.53208

>  <Cat> (377)
S4503

>  <Name> (377)
Calcium D-Panthotenate

>  <Synonyms> (377)
D-Pantothenic Acid Calcium

>  <Target> (377)
Vitamin

>  <Form> (377)
Free Base

>  <CAS> (377)
137-08-6

>  <URL> (377)
http://www.selleckchem.com/products/calcium-d-panthotenate.html

$$$$
Gossypol-a ceticacid.cdx
csChFnd80/05312116332D

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   14.1603    0.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3727    0.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5809    0.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3727    2.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  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
 32 24  1  0  0  0  0
 29 33  1  0  0  0  0
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 33 35  1  0  0  0  0
 30 36  1  0  0  0  0
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 38 39  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
M  END
>  <Mol_ID> (378)
1557

>  <Formula> (378)
C32H34O10

>  <MolWeight> (378)
578.60636

>  <Cat> (378)
S2303

>  <Name> (378)
gossypol-Acetic acid

>  <Synonyms> (378)
Pogosin, AT101

>  <Target> (378)
Dehydrogenase

>  <Form> (378)
Acetate

>  <CAS> (378)
12542-36-8

>  <URL> (378)
http://www.selleckchem.com/products/Gossypol.html

$$$$
S1096-JNJ26481585.cdx
csChFnd80/05312116332D

 31 32  0  0  0  0  0  0  0  0999 V2000
    8.4322    8.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    7.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1468    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.9784    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   23.4830    0.0000 Cl  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  2  0  0  0  0
  9  5  1  0  0  0  0
  7 10  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 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (379)
1558

>  <Formula> (379)
C21H28Cl2N6O2

>  <MolWeight> (379)
467.39202

>  <Cat> (379)
S1096

>  <Name> (379)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (379)
N/A

>  <Target> (379)
HDAC

>  <Form> (379)
Dihydrochloride

>  <CAS> (379)
875320-31-3

>  <URL> (379)
http://www.selleckchem.com/products/JNJ-26481585.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/05312116332D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    3.4951    0.0000 C   0  0  1  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 N   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
    3.6289    4.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    6.0580    3.4951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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
 14 20  1  6  0  0  0
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 17 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (380)
1562

>  <Formula> (380)
C21H20ClNO5

>  <MolWeight> (380)
401.8402

>  <Cat> (380)
S1230

>  <Name> (380)
Flavopiridol (Alvocidib)

>  <Synonyms> (380)
NSC 649890 HCl,HMR-1275

>  <Target> (380)
CDK

>  <Form> (380)
Free Base

>  <CAS> (380)
146426-40-6

>  <URL> (380)
http://www.selleckchem.com/products/Flavopiridol.html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/05312116332D

 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
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    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
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   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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    6.3029    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9402    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  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> (381)
1563

>  <Formula> (381)
C32H37NO8

>  <MolWeight> (381)
563.63808

>  <Cat> (381)
S1238

>  <Name> (381)
Tamoxifen

>  <Synonyms> (381)
10540-29-1

>  <Target> (381)
Estrogen/progestogen Receptor

>  <Form> (381)
Free Base

>  <CAS> (381)
ICI 46474

>  <URL> (381)
http://www.selleckchem.com/products/Nolvadex.html

$$$$
Vinblastine sulfate.cdx
csChFnd80/05312116332D

 67 74  0  0  0  0  0  0  0  0999 V2000
   10.3017    8.1853    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5141    8.8853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2230   10.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8307   10.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2613    9.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8456    8.4527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8860    9.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5949   10.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2634   11.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    9.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6615   11.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3745   10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5141    6.0853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.6720   12.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6237   14.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 49 31  1  6  0  0  0
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M  END
>  <Mol_ID> (382)
1564

>  <Formula> (382)
C46H60N4O13S

>  <MolWeight> (382)
909.0526

>  <Cat> (382)
S4505

>  <Name> (382)
Vinblastine sulfate

>  <Synonyms> (382)
NSC49842

>  <Target> (382)
Microtubule Associated

>  <Form> (382)
Free Base

>  <CAS> (382)
143-67-9

>  <URL> (382)
http://www.selleckchem.com/products/vinblastine-sulfate.html

$$$$
Fenbufen.cdx
csChFnd80/05312116332D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 12  7  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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M  END
>  <Mol_ID> (383)
1573

>  <Formula> (383)
C16H14O3

>  <MolWeight> (383)
254.28056

>  <Cat> (383)
S4526

>  <Name> (383)
Fenbufen

>  <Synonyms> (383)
Lederfen, CL-82204

>  <Target> (383)
COX

>  <Form> (383)
Free Base

>  <CAS> (383)
36330-85-5

>  <URL> (383)
http://www.selleckchem.com/products/fenbufen.html

$$$$
Furazolidone.cdx
csChFnd80/05312116332D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.9282    2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
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 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (384)
1580

>  <Formula> (384)
C8H7N3O5

>  <MolWeight> (384)
225.15828

>  <Cat> (384)
S4528

>  <Name> (384)
Furazolidone

>  <Synonyms> (384)
N/A

>  <Target> (384)
Antifection

>  <Form> (384)
Free Base

>  <CAS> (384)
67-45-8

>  <URL> (384)
http://www.selleckchem.com/products/furazolidone.html

$$$$
Pantoprazole sodium.cdx
csChFnd80/05312116332D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.1061    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    3.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    3.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    1.3806    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.9055    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2406    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6358    2.5289    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4788    3.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    3.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7384    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    1.8346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6864    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5413    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5673    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    4.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    3.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (385)
1597

>  <Formula> (385)
C16H14F2N3NaO4S

>  <MolWeight> (385)
405.3516364

>  <Cat> (385)
S4538

>  <Name> (385)
Pantoprazole sodium

>  <Synonyms> (385)
SKF96022 sodium, BY-1023 sodium

>  <Target> (385)
Proton Pump

>  <Form> (385)
Free Base

>  <CAS> (385)
138786-67-1

>  <URL> (385)
http://www.selleckchem.com/products/pantoprazole-sodium.html

$$$$
Salicylic acid.cdx
csChFnd80/05312116332D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (386)
1598

>  <Formula> (386)
C7H6O3

>  <MolWeight> (386)
138.12074

>  <Cat> (386)
S4539

>  <Name> (386)
Salicylic acid

>  <Synonyms> (386)
2-Hydroxybenzoic acid

>  <Target> (386)
COX

>  <Form> (386)
Free Base

>  <CAS> (386)
69-72-7

>  <URL> (386)
http://www.selleckchem.com/products/salicylic-acid.html

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/05312116332D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6570    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    3.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325    2.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (387)
1602

>  <Formula> (387)
C12H18O2

>  <MolWeight> (387)
194.27012

>  <Cat> (387)
S4571

>  <Name> (387)
Hexylresorcinol

>  <Synonyms> (387)
4-Hexylresorcinol

>  <Target> (387)
Tyrosinase

>  <Form> (387)
Free Base

>  <CAS> (387)
136-77-6

>  <URL> (387)
http://www.selleckchem.com/products/hexylresorcinol.html

$$$$
S4610 Mebendazole.cdx
csChFnd80/05312116332D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2453    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933    2.5145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754    0.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8104    1.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    4.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5093    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104    2.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8098    3.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6101    3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (388)
1643

>  <Formula> (388)
C16H13N3O3

>  <MolWeight> (388)
295.29272

>  <Cat> (388)
S4610

>  <Name> (388)
Mebendazole

>  <Synonyms> (388)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (388)
Antifection

>  <Form> (388)
Free Base

>  <CAS> (388)
31431-39-7

>  <URL> (388)
http://www.selleckchem.com/products/mebendazole.html

$$$$
S4603 Gallic acid.cdx
csChFnd80/05312116332D

 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> (389)
1645

>  <Formula> (389)
C7H6O5

>  <MolWeight> (389)
170.11954

>  <Cat> (389)
S4603

>  <Name> (389)
Gallic acid

>  <Synonyms> (389)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (389)
ROS

>  <Form> (389)
Free Base

>  <CAS> (389)
149-91-7

>  <URL> (389)
http://www.selleckchem.com/products/gallic-acid.html

$$$$
S4691 Oxybenzone.cdx
csChFnd80/05312116332D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8805    3.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    4.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    4.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8851    2.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    3.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    5.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3146    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    5.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030    1.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    4.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    1.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5423    1.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5423    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (390)
1668

>  <Formula> (390)
C14H12O3

>  <MolWeight> (390)
228.24328

>  <Cat> (390)
S4691

>  <Name> (390)
Oxybenzone

>  <Synonyms> (390)
Oxybenzone, Eusolex 4360, Escalol 567, KAHSCREEN BZ-3, Benzophenone 3

>  <Target> (390)
Others

>  <Form> (390)
Free Base

>  <CAS> (390)
131-57-7

>  <URL> (390)
http://www.selleckchem.com/products/oxybenzone.html

$$$$
S4665 Rebeprazole sodium.cdx
csChFnd80/05312116332D

 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> (391)
1682

>  <Formula> (391)
C18H20N3NaO3S

>  <MolWeight> (391)
381.42447

>  <Cat> (391)
S4665

>  <Name> (391)
Rebeprazole sodium

>  <Synonyms> (391)
Aciphex Sodium, Dexrabeprazole Sodium, Habeprazole Sodium

>  <Target> (391)
Proton Pump

>  <Form> (391)
sodium salt

>  <CAS> (391)
117976-90-6

>  <URL> (391)
http://www.selleckchem.com/products/rebeprazole-sodium.html

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/05312116332D

 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> (392)
1689

>  <Formula> (392)
C14H23ClN2O

>  <MolWeight> (392)
270.79822

>  <Cat> (392)
S4667

>  <Name> (392)
Lidocaine hydrochloride

>  <Synonyms> (392)
	Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (392)
Others

>  <Form> (392)
hydrochloride

>  <CAS> (392)
73-78-9

>  <URL> (392)
http://www.selleckchem.com/products/lidocaine-hydrochloride.html

$$$$
AT-406.cdx
csChFnd80/05312116332D

 41 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (393)
1695

>  <Formula> (393)
C32H43N5O4

>  <MolWeight> (393)
561.71492

>  <Cat> (393)
S2754

>  <Name> (393)
AT-406

>  <Synonyms> (393)
N/A

>  <Target> (393)
IAP

>  <Form> (393)
Free Base

>  <CAS> (393)
1071992-99-8, 1071992-57-8 (HCl)

>  <URL> (393)
http://www.selleckchem.com/products/at-406.html

$$$$
S4686 Escin.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (394)
1698

>  <Formula> (394)
C55H86O24

>  <MolWeight> (394)
1131.25694

>  <Cat> (394)
S4690

>  <Name> (394)
Escin

>  <Synonyms> (394)
Aescin

>  <Target> (394)
Immunology & Inflammation related

>  <Form> (394)
Free Base

>  <CAS> (394)
6805-41-0

>  <URL> (394)
http://www.selleckchem.com/products/escin.html

$$$$
TH-302.cdx
csChFnd80/05312116332D

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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
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
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 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (395)
1699

>  <Formula> (395)
C9H16Br2N5O4P

>  <MolWeight> (395)
449.036201

>  <Cat> (395)
S2757

>  <Name> (395)
TH-302

>  <Synonyms> (395)
N/A

>  <Target> (395)
P450

>  <Form> (395)
free base

>  <CAS> (395)
918633-87-1

>  <URL> (395)
http://www.selleckchem.com/products/th-302.html

$$$$
S4711 Esculetin.cdx
csChFnd80/05312116332D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
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  8 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (396)
1702

>  <Formula> (396)
C9H6O4

>  <MolWeight> (396)
178.14154

>  <Cat> (396)
S4711

>  <Name> (396)
Esculetin

>  <Synonyms> (396)
Cichorigenin|Aesculetin

>  <Target> (396)
Others

>  <Form> (396)
Free Base

>  <CAS> (396)
305-01-1

>  <URL> (396)
http://www.selleckchem.com/products/esculetin.html

$$$$
S4719 Kynurenic acid.cdx
csChFnd80/05312116332D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (397)
1703

>  <Formula> (397)
C10H7NO3

>  <MolWeight> (397)
189.16748

>  <Cat> (397)
S4719

>  <Name> (397)
Kynurenic acid

>  <Synonyms> (397)
Quinurenic acid|Kynurenate

>  <Target> (397)
Others

>  <Form> (397)
Free Base

>  <CAS> (397)
492-27-3

>  <URL> (397)
http://www.selleckchem.com/products/kynurenic-acid.html

$$$$
S4717 Isatin.cdx
csChFnd80/05312116332D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.7604    0.2731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808    1.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    3.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (398)
1705

>  <Formula> (398)
C8H5NO2

>  <MolWeight> (398)
147.1308

>  <Cat> (398)
S4717

>  <Name> (398)
Isatin

>  <Synonyms> (398)
2,3-Indolinedione

>  <Target> (398)
MAO

>  <Form> (398)
Free Base

>  <CAS> (398)
91-56-5

>  <URL> (398)
http://www.selleckchem.com/products/isatin.html

$$$$
S4714 (-)-Menthol.cdx
csChFnd80/05312116332D

 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> (399)
1709

>  <Formula> (399)
C10H20O

>  <MolWeight> (399)
156.2652

>  <Cat> (399)
S4714

>  <Name> (399)
(-)-Menthol

>  <Synonyms> (399)
L-Menthol|Levomenthol|Menthomenthol|Menthacamphor

>  <Target> (399)
Others

>  <Form> (399)
Free Base

>  <CAS> (399)
2216-51-5

>  <URL> (399)
http://www.selleckchem.com/products/-menthol.html

$$$$
TEGISON (etretinate).cdx
csChFnd80/05312116332D

 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> (400)
1710

>  <Formula> (400)
C23H30O3

>  <MolWeight> (400)
354.4825

>  <Cat> (400)
S4699

>  <Name> (400)
Etretinate

>  <Synonyms> (400)
N/A

>  <Target> (400)
Retinoid Receptor

>  <Form> (400)
Free Base

>  <CAS> (400)
54350-48-0

>  <URL> (400)
http://www.selleckchem.com/products/etretinate.html

$$$$
S4726 Lauric Acid.cdx
csChFnd80/05312116332D

 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> (401)
1711

>  <Formula> (401)
C12H24O2

>  <MolWeight> (401)
200.31776

>  <Cat> (401)
S4726

>  <Name> (401)
Lauric Acid

>  <Synonyms> (401)
N/A

>  <Target> (401)
Others

>  <Form> (401)
Free Base

>  <CAS> (401)
143-07-7

>  <URL> (401)
http://www.selleckchem.com/products/lauric-acid.html

$$$$
Pantoprazole.cdx
csChFnd80/05312116332D

 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
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   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
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   12.3966    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8942    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 23 25  1  0  0  0  0
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M  END
>  <Mol_ID> (402)
1713

>  <Formula> (402)
C16H15F2N3O4S

>  <MolWeight> (402)
383.3698064

>  <Cat> (402)
S2105

>  <Name> (402)
Pantoprazole (Protonix)

>  <Synonyms> (402)
N/A

>  <Target> (402)
Proton Pump

>  <Form> (402)
Free Base

>  <CAS> (402)
102625-70-7

>  <URL> (402)
http://www.selleckchem.com/products/pantoprazole-protonix.html

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/05312116332D

 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> (403)
1714

>  <Formula> (403)
C6H12O5

>  <MolWeight> (403)
164.15648

>  <Cat> (403)
S4701

>  <Name> (403)
2-Deoxy-D-glucose

>  <Synonyms> (403)
2-deoxyglucose, NSC 15193

>  <Target> (403)
Others

>  <Form> (403)
Free Base

>  <CAS> (403)
154-17-6

>  <URL> (403)
http://www.selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4723 (-)Epicatechin.cdx
csChFnd80/05312116332D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
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 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (404)
1716

>  <Formula> (404)
C15H14O6

>  <MolWeight> (404)
290.26806

>  <Cat> (404)
S4723

>  <Name> (404)
(-)Epicatechin

>  <Synonyms> (404)
L-Epicatechin, (-)-Epicatechol

>  <Target> (404)
Others

>  <Form> (404)
Free Base

>  <CAS> (404)
490-46-0

>  <URL> (404)
http://www.selleckchem.com/products/-epicatechin.html

$$$$
S4732 MPTP hydrochloride.cdx
csChFnd80/05312116332D

 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
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353    0.1664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12  7  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (405)
1719

>  <Formula> (405)
C12H16ClN

>  <MolWeight> (405)
209.71514

>  <Cat> (405)
S4732

>  <Name> (405)
MPTP hydrochloride

>  <Synonyms> (405)
N/A

>  <Target> (405)
Dopamine Receptor

>  <Form> (405)
hydrochloride

>  <CAS> (405)
23007-85-4

>  <URL> (405)
http://www.selleckchem.com/products/mptp-hydrochloride.html

$$$$
MK4827.cdx
csChFnd80/05312116332D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8695    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    0.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9695    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
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  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
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  6  0  0  0
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 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (406)
1720

>  <Formula> (406)
C19H20N4O

>  <MolWeight> (406)
320.3883

>  <Cat> (406)
S2741

>  <Name> (406)
MK-4827(Niraparib)

>  <Synonyms> (406)
N/A

>  <Target> (406)
PARP

>  <Form> (406)
Free Base

>  <CAS> (406)
1038915-60-4

>  <URL> (406)
http://www.selleckchem.com/products/mk-4827.html

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/05312116332D

 52 56  0  0  0  0  0  0  0  0999 V2000
   10.9455    3.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    3.9469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9455    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1128    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7306    5.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2825    1.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5127    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6010    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1883   10.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5667   10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 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> (407)
1721

>  <Formula> (407)
C36H30O16

>  <MolWeight> (407)
718.6138

>  <Cat> (407)
S4735

>  <Name> (407)
Salvianolic acid B

>  <Synonyms> (407)
Lithospermate B

>  <Target> (407)
Others

>  <Form> (407)
Free Base

>  <CAS> (407)
121521-90-2

>  <URL> (407)
http://www.selleckchem.com/products/salvianolic-acid-b.html

$$$$
S4746 (20S)-Protopanaxadiol.cdx
csChFnd80/05312116332D

 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
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    3.6695    2.0611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    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
    7.9822    8.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 30  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  1  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 14  1  1  0  0  0
 13 19  1  1  0  0  0
 15 20  1  0  0  0  0
 15 32  1  6  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  1  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
>  <Mol_ID> (408)
1727

>  <Formula> (408)
C30H52O3

>  <MolWeight> (408)
460.73208

>  <Cat> (408)
S4746

>  <Name> (408)
(20S)-Protopanaxadiol

>  <Synonyms> (408)
20-Epiprotopanaxadiol

>  <Target> (408)
Others

>  <Form> (408)
Free Base

>  <CAS> (408)
30636-90-9

>  <URL> (408)
http://www.selleckchem.com/products/20s-protopanaxadiol.html

$$$$
S4737 Psoralen.cdx
csChFnd80/05312116332D

 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> (409)
1730

>  <Formula> (409)
C11H6O3

>  <MolWeight> (409)
186.16354

>  <Cat> (409)
S4737

>  <Name> (409)
Psoralen

>  <Synonyms> (409)
psoralene, Ficusin, Furocoumarin

>  <Target> (409)
DNA/RNA Synthesis

>  <Form> (409)
Free Base

>  <CAS> (409)
66-97-7

>  <URL> (409)
http://www.selleckchem.com/products/psoralen.html

$$$$
Genistin.cdx
csChFnd80/05312116332D

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  2  0  0  0  0
 11 21  1  0  0  0  0
  1 22  1  1  0  0  0
  3 23  1  1  0  0  0
  2 24  1  6  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 22 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (410)
1731

>  <Formula> (410)
C21H20O10

>  <MolWeight> (410)
432.3775

>  <Cat> (410)
S2301

>  <Name> (410)
Genistin (Genistoside)

>  <Synonyms> (410)
Genistoside, Genistine, Genistein 7-glucoside, Genistein glucoside

>  <Target> (410)
Others

>  <Form> (410)
Free Base

>  <CAS> (410)
529-59-9

>  <URL> (410)
http://www.selleckchem.com/products/Genistin(Genistoside).html

$$$$
S4743 Wogonin.cdx
csChFnd80/05312116332D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6326    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    4.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    2.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    4.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    6.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    6.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  9 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (411)
1733

>  <Formula> (411)
C16H12O5

>  <MolWeight> (411)
284.26348

>  <Cat> (411)
S4743

>  <Name> (411)
Wogonin

>  <Synonyms> (411)
Vogonin

>  <Target> (411)
CDK

>  <Form> (411)
Free Base

>  <CAS> (411)
632-85-9

>  <URL> (411)
http://www.selleckchem.com/products/wogonin.html

$$$$
S4753  Ganoderic acid A.cdx
csChFnd80/05312116332D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.2939    3.5537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0590    2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    4.9232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6361    3.0990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    1.4253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6282    5.3390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1020    5.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4413    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    2.8132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0592    6.6709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6697    1.4162    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4310    3.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0693    7.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (412)
1743

>  <Formula> (412)
C30H44O7

>  <MolWeight> (412)
516.66616

>  <Cat> (412)
S4753

>  <Name> (412)
Ganoderic acid A

>  <Synonyms> (412)
N/A

>  <Target> (412)
others

>  <Form> (412)
free base

>  <CAS> (412)
81907-62-2

>  <URL> (412)
http://www.selleckchem.com/products/ganoderic-acid-a.html

$$$$
Stavudine.cdx
csChFnd80/05312116332D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.1480    3.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4471    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2113    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 13  8  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (413)
1744

>  <Formula> (413)
C10H12N2O4

>  <MolWeight> (413)
224.21328

>  <Cat> (413)
S1398

>  <Name> (413)
Stavudine

>  <Synonyms> (413)
BMY-27857, Sanilvudine, NSC 163661

>  <Target> (413)
Reverse Transcriptase

>  <Form> (413)
free base

>  <CAS> (413)
3056-17-5

>  <URL> (413)
http://selleckchem.com/products/Stavudine.html

$$$$
S3608 Demethylzeylasteral.cdx
csChFnd80/05312116332D

 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
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3572    9.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719   11.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  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> (414)
1746

>  <Formula> (414)
C29H36O6

>  <MolWeight> (414)
480.59254

>  <Cat> (414)
S3608

>  <Name> (414)
Demethylzeylasteral (T-96)

>  <Synonyms> (414)
N/A

>  <Target> (414)
UGT1A6,UGT2B7

>  <Form> (414)
free base

>  <CAS> (414)
107316-88-1

>  <URL> (414)
http://www.selleckchem.com/products/demethylzeylasteral-t-96.html

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/05312116332D

 47 51  0  0  0  0  0  0  0  0999 V2000
    9.7222   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.6373    9.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8415    8.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6294   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4699    8.7814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0311    9.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8481    6.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8583   11.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4266   11.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4958    7.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2783    9.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0807   10.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2042    8.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0228    5.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2227   10.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3034    6.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0655    8.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3278   11.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0306    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2108    6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5061    5.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0244    7.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2557    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4084    5.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3767    4.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9083    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4464    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3419    2.0782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0892    4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6888    3.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3637    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5598    1.3986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2490    1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9804    4.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6966    2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9950    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1428    2.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7161    0.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5215    2.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0934    0.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4170    9.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5406   10.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9270    2.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2029    7.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4157    8.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
 10 16  1  0  0  0  0
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 23 27  2  0  0  0  0
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 26 30  2  0  0  0  0
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 28 31  1  0  0  0  0
 29 32  1  1  0  0  0
 29 33  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 36  1  0  0  0  0
 34 39  2  0  0  0  0
 34 40  1  0  0  0  0
 37 41  2  0  0  0  0
 37 42  1  0  0  0  0
 39 41  1  0  0  0  0
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 14 43  1  0  0  0  0
 19 44  1  0  0  0  0
 26 45  1  0  0  0  0
 45 34  1  0  0  0  0
 21 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (415)
1748

>  <Formula> (415)
C37H42Cl2N2O6

>  <MolWeight> (415)
681.64518

>  <Cat> (415)
S3609

>  <Name> (415)
Berbamine (dihydrochloride)

>  <Synonyms> (415)
N/A

>  <Target> (415)
NF-¦ÊB,bcr/abl

>  <Form> (415)
dihydrochloride

>  <CAS> (415)
6078-17-7

>  <URL> (415)
http://www.selleckchem.com/products/berbamine-dihydrochloride.html

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/05312116332D

 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
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M  END
>  <Mol_ID> (416)
1749

>  <Formula> (416)
C18H16O8

>  <MolWeight> (416)
360.31484

>  <Cat> (416)
S3612

>  <Name> (416)
Rosmarinic acid

>  <Synonyms> (416)
Rosemary acid

>  <Target> (416)
IKK ¦Â

>  <Form> (416)
free base

>  <CAS> (416)
20283-92-5

>  <URL> (416)
http://www.selleckchem.com/products/rosmarinic-acid.html

$$$$
S3606 Fangchinoline.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (417)
1752

>  <Formula> (417)
C37H40N2O6

>  <MolWeight> (417)
608.7233

>  <Cat> (417)
S3606

>  <Name> (417)
Fangchinoline

>  <Synonyms> (417)
N/A

>  <Target> (417)
HIV-1

>  <Form> (417)
free base

>  <CAS> (417)
33889-68-8

>  <URL> (417)
http://www.selleckchem.com/products/fangchinoline.html

$$$$
S3698 Nortriptyline (hydrochloride).cdx
csChFnd80/05312116332D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (418)
1757

>  <Formula> (418)
C19H22ClN

>  <MolWeight> (418)
299.83768

>  <Cat> (418)
S3698

>  <Name> (418)
Nortriptyline hydrochloride

>  <Synonyms> (418)
ELF-101 hydrochloride, EN-7048 hydrochloride, Desmethylamitriptyline hydrochloride

>  <Target> (418)
Kv channels

>  <Form> (418)
hydrochloride

>  <CAS> (418)
894-71-3

>  <URL> (418)
http://www.selleckchem.com/products/nortriptyline-hydrochloride.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/05312116332D

 70 77  0  0  0  0  0  0  0  0999 V2000
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    4.6038    0.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561    3.6210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3266    2.2843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9817    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    4.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611   13.5797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16  9  1  1  0  0  0
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 19 23  1  0  0  0  0
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 29 35  1  0  0  0  0
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M  END
>  <Mol_ID> (419)
1763

>  <Formula> (419)
C48H78O19

>  <MolWeight> (419)
959.12152

>  <Cat> (419)
S3616

>  <Name> (419)
Asiaticoside

>  <Synonyms> (419)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (419)
Others

>  <Form> (419)
free base

>  <CAS> (419)
16830-15-2

>  <URL> (419)
http://www.selleckchem.com/products/asiaticoside.html

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/05312116332D

 36 39  0  0  0  0  0  0  0  0999 V2000
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  1 30  1  1  0  0  0
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M  END
>  <Mol_ID> (420)
1764

>  <Formula> (420)
C30H52O4

>  <MolWeight> (420)
476.73148

>  <Cat> (420)
S3617

>  <Name> (420)
(20S)-Protopanaxatriol

>  <Synonyms> (420)
g-PPT, 20(S)-APPT

>  <Target> (420)
GR,ER

>  <Form> (420)
free base

>  <CAS> (420)
34080-08-5

>  <URL> (420)
http://www.selleckchem.com/products/20s-protopanaxatriol.html

$$$$
S3622 Diammonium Glycyrrhizinate.cdx
csChFnd80/05312116332D

 65 69  0  0  0  0  0  0  0  0999 V2000
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 30 38  1  0  0  0  0
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 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (421)
1767

>  <Formula> (421)
C42H68N2O16

>  <MolWeight> (421)
856.99312

>  <Cat> (421)
S3622

>  <Name> (421)
Diammonium Glycyrrhizinate

>  <Synonyms> (421)
N/A

>  <Target> (421)
Others

>  <Form> (421)
ammonium salt 

>  <CAS> (421)
79165-06-3

>  <URL> (421)
http://www.selleckchem.com/products/diammonium-glycyrrhizinate.html

$$$$
S3611 (+)-Fangchinoline.cdx
csChFnd80/05312116332D

 47 53  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622   11.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    7.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 15  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 10 42  1  0  0  0  0
 42 39  1  0  0  0  0
 10 43  1  1  0  0  0
 32 44  1  0  0  0  0
 44 45  1  0  0  0  0
 23 46  1  6  0  0  0
 18 47  1  0  0  0  0
M  END
>  <Mol_ID> (422)
1768

>  <Formula> (422)
C37H40N2O6

>  <MolWeight> (422)
608.7233

>  <Cat> (422)
S3611

>  <Name> (422)
(+)-Fangchinoline

>  <Synonyms> (422)
(+)-Limacine, Tetrandrine B, Hanfangichin B

>  <Target> (422)
Others

>  <Form> (422)
free base

>  <CAS> (422)
436-77-1

>  <URL> (422)
http://www.selleckchem.com/products/s-s-fangchinoline.html

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/05312116332D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.7509    2.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    3.5533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5841    3.5548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0184    2.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    6.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    5.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160    4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    4.6475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4441    4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553    6.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    6.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    6.0001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    8.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3505    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    7.3991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    3.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
  9 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  5 14  2  0  0  0  0
  8 15  2  0  0  0  0
 12 16  2  0  0  0  0
  4 17  2  0  0  0  0
 13 18  1  6  0  0  0
  9 19  1  6  0  0  0
M  END
>  <Mol_ID> (423)
1770

>  <Formula> (423)
C15H18O2

>  <MolWeight> (423)
230.30222

>  <Cat> (423)
S3615

>  <Name> (423)
Dehydrocostus Lactone

>  <Synonyms> (423)
N/A

>  <Target> (423)
 IKK¦Â

>  <Form> (423)
free base

>  <CAS> (423)
477-43-0

>  <URL> (423)
http://www.selleckchem.com/products/dehydrocostus-lactone.html

$$$$
S3626 Sesamol.cdx
csChFnd80/05312116332D

 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> (424)
1777

>  <Formula> (424)
C7H6O3

>  <MolWeight> (424)
138.12074

>  <Cat> (424)
S3626

>  <Name> (424)
Sesamol

>  <Synonyms> (424)
1,3-Benzodioxol-5-ol, 3,4-Methylenedioxyphenol

>  <Target> (424)
Others

>  <Form> (424)
free base

>  <CAS> (424)
533-31-3

>  <URL> (424)
http://www.selleckchem.com/products/sesamol.html

$$$$
S3675 Umbelliferone.cdx
csChFnd80/05312116332D

 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> (425)
1785

>  <Formula> (425)
C9H6O3

>  <MolWeight> (425)
162.14214

>  <Cat> (425)
S3675

>  <Name> (425)
Umbelliferone

>  <Synonyms> (425)
7-hydroxycoumarin, hydrangine, skimmetine, beta-umbelliferone

>  <Target> (425)
Others

>  <Form> (425)
free base

>  <CAS> (425)
93-35-6

>  <URL> (425)
http://www.selleckchem.com/products/umbelliferone.html

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/05312116332D

  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> (426)
1789

>  <Formula> (426)
C3H5NO4

>  <MolWeight> (426)
119.0761

>  <Cat> (426)
S3652

>  <Name> (426)
3-Nitropropionic acid

>  <Synonyms> (426)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (426)
mitochondrial respiratory Complex II succin

>  <Form> (426)
free base

>  <CAS> (426)
504-88-1

>  <URL> (426)
http://www.selleckchem.com/products/3-nitropropionic-acid.html

$$$$
S3665 Trolox.cdx
csChFnd80/05312116332D

 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> (427)
1794

>  <Formula> (427)
C14H18O4

>  <MolWeight> (427)
250.29032

>  <Cat> (427)
S3665

>  <Name> (427)
Trolox

>  <Synonyms> (427)
N/A

>  <Target> (427)
Vitamin

>  <Form> (427)
free base

>  <CAS> (427)
53188-07-1

>  <URL> (427)
http://www.selleckchem.com/products/trolox.html

$$$$
S3725 ELR-510444.cdx
csChFnd80/05312116332D

 25 27  0  0  0  0  0  0  0  0999 V2000
   12.3142    3.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3142    4.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5289    5.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7478    4.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7478    3.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9536    5.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8806    4.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247    2.2517    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918    1.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  1  6  2  0  0  0  0
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  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 24 25  3  0  0  0  0
 22 24  1  0  0  0  0
 16 19  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (428)
1805

>  <Formula> (428)
C19H16N2O2S2

>  <MolWeight> (428)
368.47254

>  <Cat> (428)
S3725

>  <Name> (428)
ELR-510444

>  <Synonyms> (428)
N/A

>  <Target> (428)
microtubule

>  <Form> (428)
free base

>  <CAS> (428)
1233948-35-0

>  <URL> (428)
http://www.selleckchem.com/products/elr-510444.html

$$$$
S3731 Tipiracil hydrochloride.cdx
csChFnd80/05312116332D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    4.8526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    5.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.7598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    6.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3405    2.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2590    4.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5379    5.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738    4.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6554    1.5842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    5.5706    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9275    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
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  5  9  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (429)
1806

>  <Formula> (429)
C9H12Cl2N4O2

>  <MolWeight> (429)
279.12318

>  <Cat> (429)
S3731

>  <Name> (429)
Tipiracil hydrochloride

>  <Synonyms> (429)
MA-1 hydrochloride

>  <Target> (429)
thymidine phosphorylase

>  <Form> (429)
hydrochloride

>  <CAS> (429)
183204-72-0

>  <URL> (429)
http://www.selleckchem.com/products/tipiracil-hydrochloride.html

$$$$
S3658 O6-Benzylguanine.cdx
csChFnd80/05312116332D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6598    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4399    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    0.2725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7737    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    4.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4399    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    8.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    9.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (430)
1821

>  <Formula> (430)
C12H11N5O

>  <MolWeight> (430)
241.24864

>  <Cat> (430)
S3658

>  <Name> (430)
O6-Benzylguanine

>  <Synonyms> (430)
O6-BG

>  <Target> (430)
O6-alkylguanine DNA alkyltransferase

>  <Form> (430)
free base

>  <CAS> (430)
19916-73-5

>  <URL> (430)
http://www.selleckchem.com/products/o6-benzylguanine.html

$$$$
Rotenone.cdx
csChFnd80/05312116332D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    7.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0496    8.5325    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6669    8.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    0.0000    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
   10.6830    9.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0762    9.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 18  1  0  0  0  0
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 22 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  5 30  1  6  0  0  0
  4 31  1  6  0  0  0
M  END
>  <Mol_ID> (431)
1861

>  <Formula> (431)
C23H22O6

>  <MolWeight> (431)
394.41718

>  <Cat> (431)
S2348

>  <Name> (431)
Rotenone (Barbasco)

>  <Synonyms> (431)
Barbasco, Dactinol, Paraderil, Rotenon, Rotocide

>  <Target> (431)
Antifection

>  <Form> (431)
free base

>  <CAS> (431)
83-79-4

>  <URL> (431)
http://www.selleckchem.com/products/rotenone-barbasco.html

$$$$
Colchicine.cdx
csChFnd80/05312116332D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.6958    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.5729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2363    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    4.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2363    5.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    5.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    7.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3289    0.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3289    4.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5371    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
  9 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  6 24  1  0  0  0  0
  5 25  1  0  0  0  0
  4 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
M  END
>  <Mol_ID> (432)
1866

>  <Formula> (432)
C22H25NO6

>  <MolWeight> (432)
399.437

>  <Cat> (432)
S2284

>  <Name> (432)
Colchicine

>  <Synonyms> (432)
Colchineos, Colchisol, Colcin

>  <Target> (432)
Microtubule Associated inhibitor 

>  <Form> (432)
free base

>  <CAS> (432)
64-86-8

>  <URL> (432)
http://www.selleckchem.com/products/colchicine.html

$$$$
Cinchonine.cdx
csChFnd80/05312116332D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8087    5.0754    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1021    4.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    5.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    6.1861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8087    6.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    7.5861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4485    8.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361    7.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    3.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8734    8.2861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 22  1  6  0  0  0
 12 23  1  6  0  0  0
 19 24  1  1  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (433)
1867

>  <Formula> (433)
C19H22N2O

>  <MolWeight> (433)
294.39078

>  <Cat> (433)
S2283

>  <Synonyms> (433)
N/A

>  <Target> (433)
Others

>  <Form> (433)
free base

>  <CAS> (433)
118-10-5

>  <URL> (433)
http://www.selleckchem.com/products/cinchonine.html

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/05312116332D

 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
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    8.7061    5.3285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
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   10.5334    6.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   12.8087    6.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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    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> (434)
1875

>  <Formula> (434)
C26H45NO6S

>  <MolWeight> (434)
499.7036

>  <Cat> (434)
S3654

>  <Name> (434)
Tauroursodeoxycholic Acid

>  <Synonyms> (434)
N/A

>  <Target> (434)
Others

>  <Form> (434)
free base

>  <CAS> (434)
14605-22-2

>  <URL> (434)
http://www.selleckchem.com/products/tauroursodeoxycholic-acid.html

$$$$
S3938 Bisdemethoxycurcumin.cdx
csChFnd80/05312116332D

 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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  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> (435)
1876

>  <Formula> (435)
C19H16O4

>  <MolWeight> (435)
308.32794

>  <Cat> (435)
S3938

>  <Name> (435)
Bisdemethoxycurcumin

>  <Synonyms> (435)
N/A

>  <Target> (435)
Others

>  <Form> (435)
free base

>  <CAS> (435)
33171-05-0

>  <URL> (435)
http://www.selleckchem.com/products/bisdemethoxycurcumin.html

$$$$
S3940 3'-Hydroxypterostilbene.cdx
csChFnd80/05312116332D

 20 21  0  0  0  0  0  0  0  0999 V2000
    9.6900    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900    7.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    4.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1149    7.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900    8.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (436)
1878

>  <Formula> (436)
C16H16O4

>  <MolWeight> (436)
272.29584

>  <Cat> (436)
S3940

>  <Name> (436)
3'-Hydroxypterostilbene

>  <Synonyms> (436)
3'-HPT

>  <Target> (436)
Others

>  <Form> (436)
free base

>  <CAS> (436)
475231-21-1

>  <URL> (436)
http://www.selleckchem.com/products/3-hydroxypterostilbene.html

$$$$
S3942 Cardamonin.cdx
csChFnd80/05312116332D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (437)
1880

>  <Formula> (437)
C16H14O4

>  <MolWeight> (437)
270.27996

>  <Cat> (437)
S3867

>  <Name> (437)
Cardamoni

>  <Synonyms> (437)
Alpinetin chalcone, cardamomin

>  <Target> (437)
NF-¦ÊB,Calcium Channel

>  <Form> (437)
free base

>  <CAS> (437)
 19309-14-9

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/05312116332D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2131    4.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    4.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    4.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4153    0.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4487    4.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (438)
1881

>  <Formula> (438)
C11H12O5

>  <MolWeight> (438)
224.20998

>  <Cat> (438)
S3981

>  <Name> (438)
Sinapinic Acid

>  <Synonyms> (438)
Sinapic acid

>  <Target> (438)
Others

>  <Form> (438)
free base

>  <CAS> (438)
530-59-6

>  <URL> (438)
http://www.selleckchem.com/products/sinapinic-acid.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/05312116332D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.5458    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    2.1429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1209    2.8429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9085    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (439)
1883

>  <Formula> (439)
C18H22O4

>  <MolWeight> (439)
302.36488

>  <Cat> (439)
S3984

>  <Name> (439)
Nordihydroguaiaretic acid

>  <Synonyms> (439)
N/A

>  <Target> (439)
lipoxygenase

>  <Form> (439)
free base

>  <CAS> (439)
500-38-9

>  <URL> (439)
http://www.selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
S3956 Tetramethylpyrazine.cdx
csChFnd80/05312116332D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2130    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.7858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (440)
1885

>  <Formula> (440)
C8H12N2

>  <MolWeight> (440)
136.19428

>  <Cat> (440)
S3956

>  <Name> (440)
Tetramethylpyrazine

>  <Synonyms> (440)
ligustrazine

>  <Target> (440)
PDE

>  <Form> (440)
free base

>  <CAS> (440)
1124-11-4

>  <URL> (440)
http://www.selleckchem.com/products/tetramethylpyrazine.html

$$$$
S3814 Tubeimoside I.cdx
csChFnd80/05312116332D

 95105  0  0  0  0  0  0  0  0999 V2000
   17.0347   11.2562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8343   11.9674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0347    9.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570   10.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570   11.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6011   11.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8343   13.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8343    9.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570    9.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2903   11.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570   13.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6011    9.8560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3231   11.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0347   14.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4570    8.6892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.6011    8.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1566   11.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (441)
1889

>  <Formula> (441)
C63H98O29

>  <MolWeight> (441)
1319.43482

>  <Cat> (441)
S3814

>  <Name> (441)
Tubeimoside I

>  <Synonyms> (441)
Lobatoside H

>  <Target> (441)
Others

>  <Form> (441)
free base

>  <CAS> (441)
102040-03-9

>  <URL> (441)
http://www.selleckchem.com/products/tubeimoside-i.html

$$$$
S3815 Mogroside V.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (442)
1890

>  <Formula> (442)
C60H102O29

>  <MolWeight> (442)
1287.43448

>  <Cat> (442)
S3815

>  <Name> (442)
Mogroside V

>  <Synonyms> (442)
N/A

>  <Target> (442)
Others

>  <Form> (442)
free base

>  <CAS> (442)
88901-36-4

>  <URL> (442)
http://www.selleckchem.com/products/mogroside-v.html

$$$$
S3829 Isoalantolactone.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (443)
1901

>  <Formula> (443)
C15H20O2

>  <MolWeight> (443)
232.3181

>  <Cat> (443)
S3829

>  <Name> (443)
Isoalantolactone

>  <Synonyms> (443)
N/A

>  <Target> (443)
Others

>  <CAS> (443)
470-17-7

>  <URL> (443)
http://www.selleckchem.com/products/isoalantolactone.html

$$$$
S3833 Amentoflavone.cdx
csChFnd80/05312116332D

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    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 25 32  2  0  0  0  0
 32 33  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 34 40  2  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <Mol_ID> (444)
1902

>  <Formula> (444)
C30H18O10

>  <MolWeight> (444)
538.45792

>  <Cat> (444)
S3833

>  <Name> (444)
Amentoflavone

>  <Synonyms> (444)
Didemethyl Ginkgetin

>  <Target> (444)
Others

>  <Form> (444)
free base

>  <CAS> (444)
1617-53-4

>  <URL> (444)
http://www.selleckchem.com/products/amentoflavone.html

$$$$
S3835 Loganin.cdx
csChFnd80/05312116332D

 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> (445)
1904

>  <Formula> (445)
C17H26O10

>  <MolWeight> (445)
390.38234

>  <Cat> (445)
S3835

>  <Name> (445)
Loganin

>  <Synonyms> (445)
Loganoside

>  <Target> (445)
AChE,BACE1,BChE

>  <Form> (445)
free base

>  <CAS> (445)
18524-94-2

>  <URL> (445)
http://www.selleckchem.com/products/loganin.html

$$$$
S3836 6-Gingerol.cdx
csChFnd80/05312116332D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.8540    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4914    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    4.8939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9162    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1287    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3411    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5535    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7660    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    2.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    4.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
  1 12  1  0  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (446)
1905

>  <Formula> (446)
C17H26O4

>  <MolWeight> (446)
294.38594

>  <Cat> (446)
S3836

>  <Name> (446)
6-Gingerol

>  <Synonyms> (446)
CI-1011

>  <Target> (446)
CYP2C9,ACAT,CYP1A2,CYP2C19

>  <Form> (446)
free base

>  <CAS> (446)
23513-14-6

>  <URL> (446)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
S3838 Carnosic acid.cdx
csChFnd80/05312116332D

 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
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    1.2096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  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> (447)
1906

>  <Formula> (447)
C20H28O4

>  <MolWeight> (447)
332.43392

>  <Cat> (447)
S3838

>  <Name> (447)
Carnosic acid

>  <Synonyms> (447)
salvin

>  <Target> (447)
Others

>  <Form> (447)
free base

>  <CAS> (447)
639426

>  <URL> (447)
http://www.selleckchem.com/products/carnosic-acid.html

$$$$
S3840 Baohuoside I.cdx
csChFnd80/05312116332D

 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
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    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (448)
1907

>  <Formula> (448)
C27H30O10

>  <MolWeight> (448)
514.5211

>  <Cat> (448)
S3840

>  <Name> (448)
Baohuoside I

>  <Synonyms> (448)
Icariside II

>  <Target> (448)
ROS

>  <CAS> (448)
113558-15-9

>  <URL> (448)
http://www.selleckchem.com/products/baohuoside-i.html

$$$$
S3841 Eleutheroside B.cdx
csChFnd80/05312116332D

 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> (449)
1908

>  <Formula> (449)
C17H24O9

>  <MolWeight> (449)
372.36706

>  <Cat> (449)
S3841

>  <Name> (449)
Eleutheroside B

>  <Synonyms> (449)
syringin, Syringoside, Lilacin

>  <Target> (449)
Others

>  <Form> (449)
free base

>  <CAS> (449)
118-34-3

>  <URL> (449)
http://www.selleckchem.com/products/eleutheroside-b.html

$$$$
S3766 Tanshinone IIA sulfonate (sodium).cdx
csChFnd80/05312116332D

 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> (450)
1913

>  <Formula> (450)
C19H17NaO6S

>  <MolWeight> (450)
396.38945

>  <Cat> (450)
S3766

>  <Name> (450)
Tanshinone IIA sulfonate (sodium)

>  <Synonyms> (450)
N/A

>  <Target> (450)
CYP3A4

>  <Form> (450)
sodium salt

>  <CAS> (450)
69659-80-9

>  <URL> (450)
http://www.selleckchem.com/products/tanshinone-iia-sulfonate-sodium.html

$$$$
S3775 Ligustrazine hydrochloride.cdx
csChFnd80/05312116332D

 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> (451)
1918

>  <Formula> (451)
C8H13ClN2

>  <MolWeight> (451)
172.65522

>  <Cat> (451)
S3775

>  <Name> (451)
Ligustrazine hydrochloride

>  <Synonyms> (451)
Tetramethylpyrazine HCl, Tetrapyrazine HCl

>  <Target> (451)
Immunology & Inflammation

>  <Form> (451)
hydrochloride

>  <CAS> (451)
76494-51-4

>  <URL> (451)
http://www.selleckchem.com/products/ligustrazine-hydrochloride.html

$$$$
S3759 Norcantharidin.cdx
csChFnd80/05312116332D

 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> (452)
1920

>  <Formula> (452)
C8H8O4

>  <MolWeight> (452)
168.14672

>  <Cat> (452)
S3759

>  <Name> (452)
Norcantharidin

>  <Synonyms> (452)
Endothall anhydride

>  <Target> (452)
c-Met,EGFR

>  <Form> (452)
free base

>  <CAS> (452)
29745-04-8

>  <URL> (452)
http://www.selleckchem.com/products/norcantharidin.html

$$$$
S3914 ¦Á-Hederin.cdx
csChFnd80/05312116332D

 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
    9.9765    3.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1887    6.2236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
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    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
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  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
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  6 13  2  0  0  0  0
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 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
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 14 18  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 26  1  6  0  0  0
 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
 24 31  1  0  0  0  0
 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
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 42  1  0  0  0  0
 39 43  1  1  0  0  0
 40 42  1  0  0  0  0
 41 44  1  0  0  0  0
 41 45  1  1  0  0  0
 42 46  1  1  0  0  0
 44 47  1  0  0  0  0
 44 48  1  6  0  0  0
 45 49  1  0  0  0  0
 47 50  1  0  0  0  0
 47 51  1  6  0  0  0
 49 52  1  6  0  0  0
 49 50  1  0  0  0  0
 50 53  1  1  0  0  0
 12 56  1  1  0  0  0
M  END
>  <Mol_ID> (453)
1921

>  <Formula> (453)
C41H66O12

>  <MolWeight> (453)
750.95554

>  <Cat> (453)
S3914

>  <Name> (453)
¦Á-Hederin

>  <Synonyms> (453)
N/A

>  <Target> (453)
Others

>  <Form> (453)
free base

>  <CAS> (453)
27013-91-8

>  <URL> (453)
http://www.selleckchem.com/products/alpha-hederin.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/05312116332D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0213    4.2644    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  2  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
 13 18  1  0  0  0  0
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  7 20  1  6  0  0  0
 21  9  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 21 25  1  6  0  0  0
 25 20  1  6  0  0  0
M  CFW  27 BOND_GSTEREO 4
M  END
>  <Mol_ID> (454)
1922

>  <Formula> (454)
C19H24ClNO4

>  <MolWeight> (454)
365.85116

>  <Cat> (454)
S3758

>  <Name> (454)
Sinomenine hydrochloride

>  <Synonyms> (454)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (454)
Immunology & Inflammation

>  <Form> (454)
hydrochloride

>  <CAS> (454)
6080-33-7

>  <URL> (454)
http://www.selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3784 Obacunone.cdx
csChFnd80/05312116332D

 35 40  0  0  0  0  0  0  0  0999 V2000
    8.1413    4.1628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    3.4726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3566    3.4726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    5.5723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    2.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    4.1870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716    4.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    6.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4073    4.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2727    8.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5085    8.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    4.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    9.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953    9.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    1.5138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7073    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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  3  8  1  0  0  0  0
  3  5  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  6  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  6  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  2 31  1  1  0  0  0
 12 32  1  1  0  0  0
 19 33  1  6  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
>  <Mol_ID> (455)
1928

>  <Formula> (455)
C26H30O7

>  <MolWeight> (455)
454.5122

>  <Cat> (455)
S3784

>  <Name> (455)
Obacunone

>  <Synonyms> (455)
N/A

>  <Target> (455)
Nrf2,Aromatase

>  <Form> (455)
free base

>  <CAS> (455)
751-03-1

>  <URL> (455)
http://www.selleckchem.com/products/obacunone.html

$$$$
S3786 Glabridin.cdx
csChFnd80/05312116332D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.8248    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2747    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    4.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    0.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896    4.8474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6995    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    4.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6995    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1241    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3392    7.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (456)
1929

>  <Formula> (456)
C20H20O4

>  <MolWeight> (456)
324.3704

>  <Cat> (456)
S3786

>  <Name> (456)
Glabridin

>  <Synonyms> (456)
Q-100692, KB-289522, LS-176045

>  <Target> (456)
PPAR¦Ã,¦Á1¦Â2¦Ã2,¦Á1¦Â3¦Ã2,¦Á1¦Â2,¦Á1¦Â1¦Ã2

>  <Form> (456)
free base

>  <CAS> (456)
59870-68-7

>  <URL> (456)
http://www.selleckchem.com/products/glabridin.html

$$$$
S3932 Astilbin.cdx
csChFnd80/05312116332D

 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
    7.3308    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    7.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    8.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5252    3.5087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7623    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    9.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5113    2.1225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7307    4.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7623    8.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7326    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2949    1.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9386    3.4993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0145    9.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9411    2.0792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7108    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1424    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355    1.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295   10.5515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  6  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 21  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 14 32  1  0  0  0  0
M  END
>  <Mol_ID> (457)
1937

>  <Formula> (457)
C21H22O11

>  <MolWeight> (457)
450.39278

>  <Cat> (457)
S3932

>  <Name> (457)
Astilbin

>  <Synonyms> (457)
Isoastilbin, Neoastilbin, Neoisoastilbin, Taxifolin 3-O-rhamnoside, Taxifolin 3-rhamnoside

>  <Target> (457)
Immunology & Inflammation related

>  <Form> (457)
free base

>  <CAS> (457)
29838-67-3

>  <URL> (457)
http://www.selleckchem.com/products/astilbin.html

$$$$
S3837 Echinocystic acid.cdx
csChFnd80/05312116332D

 37 41  0  0  0  0  0  0  0  0999 V2000
    9.7780    5.5715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5296    6.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7780    4.1614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9728    6.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9728    4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    5.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5296    7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    3.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9925    7.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1492    3.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0648    5.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    4.1811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1059    6.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7780    8.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059    3.5053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2956    2.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    5.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3706    9.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0830    9.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    4.1811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1059    2.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    3.4858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9306    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    2.0755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4826    4.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    4.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.0755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    4.6805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9846    2.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    0.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7680    2.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0998    4.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 31  1  1  0  0  0
  3  8  1  0  0  0  0
  3 34  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  6  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 37  1  1  0  0  0
 17 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  6  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 33  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 35  1  0  0  0  0
 27 36  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
>  <Mol_ID> (458)
1942

>  <Formula> (458)
C30H48O4

>  <MolWeight> (458)
472.69972

>  <Cat> (458)
S3837

>  <Name> (458)
Echinocystic acid

>  <Synonyms> (458)
N/A

>  <Target> (458)
Immunology & Inflammation

>  <Form> (458)
free base

>  <CAS> (458)
510-30-5

>  <URL> (458)
http://www.selleckchem.com/products/echinocystic-acid.html

$$$$
S3885 Pyrogallol.cdx
csChFnd80/05312116332D

  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> (459)
1954

>  <Formula> (459)
C6H6O3

>  <MolWeight> (459)
126.11004

>  <Cat> (459)
S3885

>  <Name> (459)
Pyrogallol

>  <Synonyms> (459)
1,2,3-trihydroxybenzene

>  <Target> (459)
ROS

>  <Form> (459)
free base

>  <CAS> (459)
87-66-1

>  <URL> (459)
http://www.selleckchem.com/products/pyrogallol.html

$$$$
S3892 Isopsoralen.cdx
csChFnd80/05312116332D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.6531    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    1.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5616    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (460)
1960

>  <Formula> (460)
C11H6O3

>  <MolWeight> (460)
186.16354

>  <Cat> (460)
S3892

>  <Name> (460)
Isopsoralen

>  <Synonyms> (460)
angelicin

>  <Target> (460)
Immunology & Inflammation related

>  <Form> (460)
free base

>  <CAS> (460)
523-50-2

>  <URL> (460)
http://www.selleckchem.com/products/isopsoralen.html

$$$$
S3873 Methyl 4-hydroxycinnamate.cdx
csChFnd80/05312116332D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6332    2.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460    2.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    2.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    2.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    4.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6976    2.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (461)
1961

>  <Formula> (461)
C10H10O3

>  <MolWeight> (461)
178.1846

>  <Cat> (461)
S3873

>  <Name> (461)
Methyl 4-hydroxycinnamate

>  <Synonyms> (461)
OMpCA

>  <Target> (461)
Others

>  <Form> (461)
free base

>  <CAS> (461)
19367-38-5

>  <URL> (461)
http://www.selleckchem.com/products/methyl-4-hydroxycinnamate.html

$$$$
S3881 Scopoletin.cdx
csChFnd80/05312116332D

 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> (462)
1966

>  <Formula> (462)
C10H8O4

>  <MolWeight> (462)
192.16812

>  <Cat> (462)
S3881

>  <Name> (462)
Scopoletin

>  <Synonyms> (462)
Esculetin 6-methyl ether, Gelseminic acid, 6-Methylesculetin, Chrysatropic acid

>  <Target> (462)
Immunology & Inflammation related

>  <Form> (462)
free base

>  <CAS> (462)
92-61-5

>  <URL> (462)
http://www.selleckchem.com/products/scopoletin.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/05312116332D

 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> (463)
1972

>  <Formula> (463)
C24H26O6

>  <MolWeight> (463)
410.45964

>  <Cat> (463)
S3804

>  <Name> (463)
Alpha-Mangostin

>  <Synonyms> (463)
N/A

>  <Target> (463)
Others

>  <Form> (463)
free base

>  <CAS> (463)
1551491

>  <URL> (463)
http://www.selleckchem.com/products/alpha-mangostin.html

$$$$
S3808 Mangiferin.cdx
csChFnd80/05312116332D

 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> (464)
1974

>  <Formula> (464)
C19H18O11

>  <MolWeight> (464)
422.33962

>  <Cat> (464)
S3808

>  <Name> (464)
Mangiferin

>  <Synonyms> (464)
Alpizarin, Chinomin, Hedysarid

>  <Target> (464)
Others

>  <Form> (464)
free base

>  <CAS> (464)
4773-96-0

>  <URL> (464)
http://www.selleckchem.com/products/mangiferin.html

$$$$
S3916 Macranthoidin B.cdx
csChFnd80/05312116332D

104114  0  0  0  0  0  0  0  0999 V2000
    9.2876    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2876    4.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7124    4.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7124    5.9249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5000    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9249    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1373    4.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1373    5.9249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9249    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3497    6.6249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3497    8.0249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1373    8.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9249    8.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5622    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7746    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7746    8.0249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5622    8.7249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9870    8.7249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9870   10.1249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7746   10.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5622   10.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1995   10.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4119   10.1249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4119    8.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6244    8.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8368    8.7249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8368   10.1249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6244   10.8249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.0492   10.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0492    8.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6244   12.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8368   12.9249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.0492   12.2249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.2617   12.9249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.2617   14.3249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.0492   15.0249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8368   14.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0492   16.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4741   15.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4741   12.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6865   12.9249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.8990   12.2249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.1114   12.9249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.1114   14.3249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.8990   15.0249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.6865   14.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8990   10.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3238   12.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3238   15.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8990   16.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6865   17.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5363   14.3249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.5363   12.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7487   12.2249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   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
   34.7487   15.0249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   34.7487   16.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7487   10.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9611   10.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.1736   15.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.1736   12.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4741   13.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.5363   15.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6244   13.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4119   11.5249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1995    8.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1995    6.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9870    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7746    9.4249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5622    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3497    9.4249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3497    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1373    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7124    7.3249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7124    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9249    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0751    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9353    5.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.0622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9000    7.2746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000    8.4870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8000    8.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    7.2746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    9.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    9.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0392   11.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 22 18  1  0  0  0  0
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 38 33  1  0  0  0  0
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 36 40  1  6  0  0  0
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 45 50  1  1  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 53  1  0  0  0  0
 58 59  1  6  0  0  0
 55 60  1  1  0  0  0
 60 61  1  0  0  0  0
 57 62  1  1  0  0  0
 56 63  1  6  0  0  0
 42 64  1  1  0  0  0
 53 65  1  6  0  0  0
 33 66  1  1  0  0  0
 24 67  1  6  0  0  0
 19 68  1  0  0  0  0
 68 69  1  0  0  0  0
 19 70  1  6  0  0  0
 17 71  1  1  0  0  0
 18 72  1  6  0  0  0
 12 73  1  1  0  0  0
 11 74  1  6  0  0  0
  9 75  1  1  0  0  0
  5 76  1  6  0  0  0
  4 77  1  6  0  0  0
 77 78  2  0  0  0  0
 77 79  1  0  0  0  0
  1 80  1  0  0  0  0
  1 81  1  0  0  0  0
 82 79  1  1  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
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 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 82  1  0  0  0  0
 84 88  1  1  0  0  0
 88 89  1  0  0  0  0
 85 90  1  6  0  0  0
 86 91  1  1  0  0  0
 87 92  1  6  0  0  0
 93 89  1  6  0  0  0
 93 94  1  0  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
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 98 93  1  0  0  0  0
 94 99  1  1  0  0  0
 95100  1  6  0  0  0
 96101  1  1  0  0  0
 97102  1  6  0  0  0
102103  1  0  0  0  0
 34104  1  1  0  0  0
M  END
>  <Mol_ID> (465)
1978

>  <Formula> (465)
C65H106O32

>  <MolWeight> (465)
1399.51794

>  <Cat> (465)
S3916

>  <Name> (465)
Macranthoidin B

>  <Synonyms> (465)
 Macranthoiside I

>  <Target> (465)
Others

>  <Form> (465)
free base

>  <CAS> (465)
136849-88-2

>  <URL> (465)
http://www.selleckchem.com/products/macranthoidin-b.html

$$$$
S3765 Picroside II.cdx
csChFnd80/05312116332D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.4409    5.8897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2212    7.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0611    6.2926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8450    5.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992    4.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    8.1650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0601    7.6958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8484    5.5912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2705    3.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7435    9.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    6.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931    9.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    7.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    3.4960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0934    8.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4244   11.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    4.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.0847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4342    9.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7564    7.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4198    1.3893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8409    1.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4377    8.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7665    6.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0012    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1114    6.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7874    8.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1165    5.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1142   10.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286    4.9051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821    9.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  4  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  6  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 16 12  1  1  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 24 30  1  1  0  0  0
 24 28  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 31  2  0  0  0  0
 28 33  1  6  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
  3 37  1  6  0  0  0
  7 38  1  6  0  0  0
M  END
>  <Mol_ID> (466)
1994

>  <Formula> (466)
C23H28O13

>  <MolWeight> (466)
512.46062

>  <Cat> (466)
S3765

>  <Name> (466)
Picroside II

>  <Synonyms> (466)
6-Vanilloylcatalpol, Vanilloyl catalpol

>  <Target> (466)
Immunology & Inflammation related

>  <Form> (466)
free base

>  <CAS> (466)
39012-20-9

>  <URL> (466)
http://www.selleckchem.com/products/picroside-ii.html

$$$$
S4754 Betulin.cdx
csChFnd80/05312116332D

 36 40  0  0  0  0  0  0  0  0999 V2000
    8.4282    6.1017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2409    5.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6594    5.4113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7228    7.4919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2602    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0340    6.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    4.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6971    6.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8033    4.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745    7.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8250    8.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    3.2728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4719    3.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3422    2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    5.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8847    5.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3028    9.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    8.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0533    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161    4.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    3.2728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8513    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    1.8584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4184    3.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    4.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    3.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    1.8584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    4.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781    6.8691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    2.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    0.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 34  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
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  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
 12 20  1  0  0  0  0
 12 21  1  1  0  0  0
 15 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  6  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 36  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 27 31  1  1  0  0  0
 28 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (467)
1995

>  <Formula> (467)
C30H50O2

>  <MolWeight> (467)
442.7168

>  <Cat> (467)
S4754

>  <Name> (467)
Betulin

>  <Synonyms> (467)
betulinol, betuline, betulinic alcohol

>  <Target> (467)
Others

>  <Form> (467)
free base

>  <CAS> (467)
473-98-3

>  <URL> (467)
http://www.selleckchem.com/products/betulin.html

$$$$
LY2109761.cdx
csChFnd80/05312116332D

 33 38  0  0  0  0  0  0  0  0999 V2000
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    6.6026    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6026    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8108    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0190    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2272    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4355    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6479    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4979    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979    3.8056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5979    3.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2979    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5979    6.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979    6.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 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
  7 20  1  0  0  0  0
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 22 23  1  0  0  0  0
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 27 24  1  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 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (468)
2002

>  <Formula> (468)
C26H27N5O2

>  <MolWeight> (468)
441.52488

>  <Cat> (468)
S2704

>  <Name> (468)
LY2109761

>  <Synonyms> (468)
N/A

>  <Target> (468)
TGF-beta/Smad

>  <Form> (468)
Free Base

>  <CAS> (468)
700874-71-1 

>  <URL> (468)
http://www.selleckchem.com/products/ly2109761.html

$$$$
INCB28060.cdx
csChFnd80/05312116332D

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7822    4.7401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6633    3.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1615    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7788    2.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8977    3.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5150    2.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6339    4.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1356    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5184    5.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3994    4.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  2  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 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 20 29  1  0  0  0  0
 24 29  1  0  0  0  0
 19 26  1  0  0  0  0
 18 19  1  0  0  0  0
  5 15  1  0  0  0  0
  9 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END
>  <Mol_ID> (469)
2003

>  <Formula> (469)
C23H17FN6O

>  <MolWeight> (469)
412.4190832

>  <Cat> (469)
S2788

>  <Name> (469)
Capmatinib (INCB28060)

>  <Synonyms> (469)
N/A

>  <Target> (469)
c-Met 

>  <Form> (469)
Free Base

>  <CAS> (469)
1029712-80-8

>  <URL> (469)
http://www.selleckchem.com/products/incb28060.html

$$$$
Aloperine.cdx
csChFnd80/05312116332D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.5876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  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  6  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 11 18  1  1  0  0  0
  9 19  1  1  0  0  0
  7 20  1  1  0  0  0
  5 21  1  6  0  0  0
M  END
>  <Mol_ID> (470)
2005

>  <Formula> (470)
C15H24N2

>  <MolWeight> (470)
232.36446

>  <Cat> (470)
S2420

>  <Name> (470)
Aloperine

>  <Synonyms> (470)
N/A 

>  <Target> (470)
Others

>  <Form> (470)
Free Base

>  <CAS> (470)
56293-29-9

>  <URL> (470)
http://www.selleckchem.com/products/aloperine.html

$$$$
LY364947.cdx
csChFnd80/05312116332D

 21 24  0  0  0  0  0  0  0  0999 V2000
    2.2347    0.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    2.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    4.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    5.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    4.9163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    3.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7539    5.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 13 16  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
>  <Mol_ID> (471)
2006

>  <Formula> (471)
C17H12N4

>  <MolWeight> (471)
272.30398

>  <Cat> (471)
S2805

>  <Name> (471)
LY364947

>  <Synonyms> (471)
N/A

>  <Target> (471)
TGF-beta/Smad

>  <Form> (471)
Free Base

>  <CAS> (471)
396129-53-6

>  <URL> (471)
http://www.selleckchem.com/products/ly364947.html

$$$$
Ibandronate sodium.cdx
csChFnd80/05312116332D

 21 18  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.9573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    5.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    5.5673    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.9631    4.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2939    6.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1862    6.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970    3.0811    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.7126    3.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9516    1.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1460    2.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1710    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.5043    0.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  3  4  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  1 12  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (472)
2009

>  <Formula> (472)
C9H25NNaO8P2

>  <MolWeight> (472)
360.233992

>  <Cat> (472)
S3148

>  <Name> (472)
Ibandronate sodium

>  <Synonyms> (472)
N/A 

>  <Target> (472)
Others

>  <Form> (472)
Sodium

>  <CAS> (472)
138926-19-9

>  <URL> (472)
http://www.selleckchem.com/products/ibandronate-sodium.html

$$$$
Thiamine hydrochloride.cdx
csChFnd80/05312116332D

 20 19  0  0  0  0  0  0  0  0999 V2000
    5.8805    2.3668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    2.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648    4.0502    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6437    4.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805    3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9348    5.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9728    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1881    2.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    2.5253    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.1215    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 14  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (473)
2011

>  <Formula> (473)
C12H18Cl2N4OS

>  <MolWeight> (473)
337.26852

>  <Cat> (473)
S3211

>  <Name> (473)
Thiamine HCl (Vitamin B1)

>  <Synonyms> (473)
N/A

>  <Target> (473)
Vitamin

>  <Form> (473)
Hydrochloride

>  <CAS> (473)
24539

>  <URL> (473)
http://www.selleckchem.com/products/thiamine-hcl-vitamin-b1.html

$$$$
Scriptaid (GCK 1026).cdx
csChFnd80/05312116332D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (474)
2018

>  <Formula> (474)
C18H18N2O4

>  <MolWeight> (474)
326.34652

>  <Cat> (474)
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Scriptaid 

>  <Synonyms> (474)
Scriptide, GCK 1026

>  <Target> (474)
HDAC

>  <Form> (474)
Free Base

>  <CAS> (474)
287383-59-9

>  <URL> (474)
https://www.selleckchem.com/products/scriptaid.html

$$$$
PD168393.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (475)
2020

>  <Formula> (475)
C17H13BrN4O

>  <MolWeight> (475)
369.21532

>  <Cat> (475)
S7039

>  <Name> (475)
PD168393

>  <Synonyms> (475)
N/A

>  <Target> (475)
EGFR

>  <Form> (475)
Free Base

>  <CAS> (475)
194423-15-9

>  <URL> (475)
https://www.selleckchem.com/products/pd168393.html

$$$$
10058-F4.cdx
csChFnd80/05312116332D

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>  <Formula> (476)
C12H11NOS2

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249.35184

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10058-F4

>  <Synonyms> (476)
N/A

>  <Target> (476)
c-Myc

>  <Form> (476)
Free Base

>  <CAS> (476)
403811-55-2

>  <URL> (476)
https://www.selleckchem.com/products/10058-f4.html

$$$$
EPZ004777.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (477)
2026

>  <Formula> (477)
C28H41N7O4

>  <MolWeight> (477)
539.66964

>  <Cat> (477)
S7353

>  <Name> (477)
EPZ004777

>  <Synonyms> (477)
N/A

>  <Target> (477)
Histone Methyltransferase

>  <Form> (477)
Free Base

>  <CAS> (477)
1338466-77-5

>  <URL> (477)
https://www.selleckchem.com/products/epz004777.html

$$$$
XL888.cdx
csChFnd80/05312116332D

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XL888

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HSP (e.g. HSP90)

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Free Base

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1149705-71-4

>  <URL> (478)
https://www.selleckchem.com/products/xl888.html

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CDK

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HCl

>  <CAS> (479)
920113-03-7

>  <URL> (479)
https://www.selleckchem.com/products/p276-00.html

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C16H19N5

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PP1

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N/A

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Src

>  <Form> (480)
Free Base

>  <CAS> (480)
172889-26-8

>  <URL> (480)
http://www.selleckchem.com/products/pp1.html

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C11H17N5O2

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CDK

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>  <CAS> (481)
220036-08-8

>  <URL> (481)
http://www.selleckchem.com/products/nu6027.html

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C21H19N5O2S

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331244-89-4

>  <URL> (482)
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M  END
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2047

>  <Formula> (483)
C17H11Cl3N2O3

>  <MolWeight> (483)
397.63984

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S7135

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LDN-57444

>  <Synonyms> (483)
N/A

>  <Target> (483)
Proteasome

>  <Form> (483)
Free Base

>  <CAS> (483)
668467-91-2

>  <URL> (483)
http://www.selleckchem.com/products/ldn-57444.html

$$$$
untitled.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (484)
2050

>  <Formula> (484)
C24H25ClN6O

>  <MolWeight> (484)
448.9479

>  <Cat> (484)
S7106

>  <Name> (484)
AZD3463

>  <Synonyms> (484)
N/A

>  <Target> (484)
ALK

>  <Form> (484)
Free Base

>  <CAS> (484)
1356962-20-3

>  <URL> (484)
http://www.selleckchem.com/products/azd3463.html

$$$$
S3909 Catalpol.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (485)
2058

>  <Formula> (485)
C15H22O10

>  <MolWeight> (485)
362.32918

>  <Cat> (485)
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>  <Name> (485)
Catalpol

>  <Synonyms> (485)
Catalpol, catalpinoside, Digitalis purpurea L

>  <Target> (485)
Others

>  <Form> (485)
free base

>  <CAS> (485)
2415-24-9

>  <URL> (485)
http://www.selleckchem.com/products/catalpol.html

$$$$
S3923 Ginsenoside Rg1.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (486)
2061

>  <Formula> (486)
C42H72O14

>  <MolWeight> (486)
801.01268

>  <Cat> (486)
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>  <Name> (486)
Ginsenoside Rg1

>  <Synonyms> (486)
Ginsenoside A2, Panaxoside A, Panaxoside Rg1, Sanchinoside C1, Sanchinoside Rg1

>  <Target> (486)
Others

>  <Form> (486)
free base

>  <CAS> (486)
22427-39-0

>  <URL> (486)
http://www.selleckchem.com/products/ginsenoside-rg1.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (487)
2062

>  <Formula> (487)
C54H92O23

>  <MolWeight> (487)
1109.29448

>  <Cat> (487)
S3924

>  <Name> (487)
Ginsenoside Rb1

>  <Synonyms> (487)
Gypenoside ¢ó

>  <Target> (487)
Others

>  <Form> (487)
free base

>  <CAS> (487)
41753-43-9

>  <URL> (487)
http://www.selleckchem.com/products/ginsenoside-rb1.html

$$$$
S3865 Taurochenodeoxycholic acid.cdx
csChFnd80/05312116332D

 39 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (488)
2067

>  <Formula> (488)
C26H45NO6S

>  <MolWeight> (488)
499.7036

>  <Cat> (488)
S3865

>  <Name> (488)
Taurochenodeoxycholic acid

>  <Synonyms> (488)
Taurochenodeoxycholate, TCDCA, 12-Deoxycholyltaurine, Chenodeoxycholyltaurine, Chenyltaurine

>  <Target> (488)
Others

>  <Form> (488)
free base

>  <CAS> (488)
516-35-8

>  <URL> (488)
http://www.selleckchem.com/products/taurochenodeoxycholic-acid.html

$$$$
S3866 Galanthamine.cdx
csChFnd80/05312116332D

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    9.6984    0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017    5.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1961    3.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  6  0  0  0
  4  9  2  0  0  0  0
  4  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  1  0  0  0  0
 21  8  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  1  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 15 17  1  0  0  0  0
 21  1  1  0  0  0  0
  1 22  1  6  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (489)
2068

>  <Formula> (489)
C17H21NO3

>  <MolWeight> (489)
287.35354

>  <Cat> (489)
S3866

>  <Name> (489)
Galanthamine

>  <Synonyms> (489)
Nivalin, Razadyne, Razadyne ER, Reminyl, Lycoremine

>  <Target> (489)
acetylcholinesterase

>  <Form> (489)
free base

>  <CAS> (489)
357-70-0

>  <URL> (489)
http://www.selleckchem.com/products/galanthamine.html

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/05312116332D

 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> (490)
2070

>  <Formula> (490)
C8H8O4

>  <MolWeight> (490)
168.14672

>  <Cat> (490)
S3869

>  <Name> (490)
Methyl protocatechuate

>  <Synonyms> (490)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester

>  <Target> (490)
Others

>  <Form> (490)
free base

>  <CAS> (490)
2150-43-8

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

$$$$
S3854 Tetrahydropalmatine hydrochloride.cdx
csChFnd80/05312116332D

 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> (491)
2075

>  <Formula> (491)
C21H26ClNO4

>  <MolWeight> (491)
391.88844

>  <Cat> (491)
S3854

>  <Name> (491)
Tetrahydropalmatine hydrochloride

>  <Synonyms> (491)
Gindarine hydrochloride, 1-Tetrahydropalmitine HCl

>  <Target> (491)
Others

>  <Form> (491)
hydrochloride

>  <CAS> (491)
6024-85-7

>  <URL> (491)
http://www.selleckchem.com/products/tetrahydropalmatine-hydrochloride.html

$$$$
S3857 4-Hydroxybenzyl alcohol.cdx
csChFnd80/05312116332D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2185    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    6.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (492)
2078

>  <Formula> (492)
C7H8O2

>  <MolWeight> (492)
124.13722

>  <Cat> (492)
S3857

>  <Name> (492)
4-Hydroxybenzyl alcohol

>  <Synonyms> (492)
P-Methylolphenol, 4-Methylolphenol

>  <Target> (492)
Others

>  <Form> (492)
free base

>  <CAS> (492)
623-05-2

>  <URL> (492)
http://www.selleckchem.com/products/4-hydroxybenzyl-alcohol.html

$$$$
S3859 Vanillyl Alcohol.cdx
csChFnd80/05312116332D

 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> (493)
2080

>  <Formula> (493)
C8H10O3

>  <MolWeight> (493)
154.1632

>  <Cat> (493)
S3859

>  <Name> (493)
Vanillyl Alcohol

>  <Synonyms> (493)
4-Hydroxy-3-methoxybenzyl alcohol, Vanillin alcohol, Vanillic alcohol

>  <Target> (493)
Others

>  <Form> (493)
free base

>  <CAS> (493)
498-00-0

>  <URL> (493)
http://www.selleckchem.com/products/vanillyl-alcohol.html

$$$$
S3895 Sophoridine.cdx
csChFnd80/05312116332D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4421    2.1222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6631    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2211    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4421    0.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    4.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8842    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    4.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    7.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    7.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    3.3227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.6030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    1.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    5.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (494)
2082

>  <Formula> (494)
C15H24N2O

>  <MolWeight> (494)
248.36386

>  <Cat> (494)
S3895

>  <Name> (494)
Sophoridine

>  <Synonyms> (494)
5-Epidihydrosophocarpine, Dihydro-5-episophocarpine

>  <Target> (494)
Others

>  <Form> (494)
free base

>  <CAS> (494)
6882-68-4

>  <URL> (494)
http://www.selleckchem.com/products/sophoridine.html

$$$$
S3902 Ursonic acid.cdx
csChFnd80/05312116332D

 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> (495)
2088

>  <Formula> (495)
C30H46O3

>  <MolWeight> (495)
454.68444

>  <Cat> (495)
S3902

>  <Name> (495)
Ursonic acid

>  <Synonyms> (495)
Prunol, Malol, beta-Ursolic acid, NSC4060, CCRIS 7123, TOS-BB-0966

>  <Target> (495)
Others

>  <Form> (495)
free base

>  <CAS> (495)
6246-46-4

>  <URL> (495)
http://www.selleckchem.com/products/ursonic-acid.html

$$$$
S3903 Lycorine.cdx
csChFnd80/05312116332D

 23 27  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 13 20  1  1  0  0  0
 16 21  1  1  0  0  0
 17 22  1  6  0  0  0
 12 23  1  6  0  0  0
M  END
>  <Mol_ID> (496)
2089

>  <Formula> (496)
C16H17NO4

>  <MolWeight> (496)
287.31048

>  <Cat> (496)
S3903

>  <Name> (496)
Lycorine

>  <Synonyms> (496)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (496)
acetylcholinesterase 

>  <Form> (496)
free base

>  <CAS> (496)
476-28-8

>  <URL> (496)
http://www.selleckchem.com/products/lycorine.html

$$$$
S4779 Menadiol Diacetate.cdx
csChFnd80/05312116332D

 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> (497)
2101

>  <Formula> (497)
C15H14O4

>  <MolWeight> (497)
258.26926

>  <Cat> (497)
S4779

>  <Name> (497)
Menadiol Diacetate

>  <Synonyms> (497)
Vitamin K4, Acetomenaphthone, Kapilin

>  <Target> (497)
Others

>  <Form> (497)
free base

>  <CAS> (497)
573-20-6

>  <URL> (497)
http://www.selleckchem.com/products/menadiol-diacetate.html

$$$$
S4781 Xanthoxyline.cdx
csChFnd80/05312116332D

 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> (498)
2103

>  <Formula> (498)
C10H12O4

>  <MolWeight> (498)
196.19988

>  <Cat> (498)
S4781

>  <Name> (498)
Xanthoxyline

>  <Synonyms> (498)
Brevifolin

>  <Target> (498)
Others

>  <Form> (498)
free base

>  <CAS> (498)
90-24-4

>  <URL> (498)
http://www.selleckchem.com/products/xanthoxyline.html

$$$$
S4783 Benzyl isothiocyanate.cdx
csChFnd80/05312116332D

 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> (499)
2105

>  <Formula> (499)
C8H7NS

>  <MolWeight> (499)
149.21288

>  <Cat> (499)
S4783

>  <Name> (499)
Benzyl isothiocyanate

>  <Synonyms> (499)
Benzyl isothiocyanate, Benzoylthiocarbimide, Isothiocyanic Acid Benzoyl Ester

>  <Target> (499)
Others

>  <Form> (499)
free base

>  <CAS> (499)
622-78-6

>  <URL> (499)
http://www.selleckchem.com/products/benzyl-isothiocyanate.html

$$$$
S4774 Xanthurenic Acid.cdx
csChFnd80/05312116332D

 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> (500)
2113

>  <Formula> (500)
C10H7NO4

>  <MolWeight> (500)
205.16688

>  <Cat> (500)
S4774

>  <Name> (500)
Xanthurenic Acid

>  <Synonyms> (500)
xanthurenate; 8-Hydroxykynurenic acid; 4,8-Dihydroxyquinaldic acid

>  <Target> (500)
mGlu2,mGlu3

>  <Form> (500)
free base

>  <CAS> (500)
59-00-7

>  <URL> (500)
http://www.selleckchem.com/products/xanthurenic-acid.html

$$$$
S3967 Flavone.cdx
csChFnd80/05312116332D

 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> (501)
2137

>  <Formula> (501)
C15H10O2

>  <MolWeight> (501)
222.2387

>  <Cat> (501)
S3967

>  <Name> (501)
Flavone

>  <Synonyms> (501)
 2-Phenylchromone, 2-Phenyl-4-chromone, 2-Phenyl-4-benzopyron

>  <Target> (501)
Others

>  <Form> (501)
free base

>  <CAS> (501)
525-82-6

>  <URL> (501)
http://www.selleckchem.com/products/flavone.html

$$$$
S3996 Thioctic acid.cdx
csChFnd80/05312116332D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.2085    1.6794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (502)
2158

>  <Formula> (502)
C8H14O2S2

>  <MolWeight> (502)
206.32556

>  <Cat> (502)
S3996

>  <Name> (502)
Thioctic acid

>  <Synonyms> (502)
DL-¦Á-Lipoic Acid

>  <Target> (502)
Others

>  <Form> (502)
free base

>  <CAS> (502)
1077-28-7

>  <URL> (502)
http://www.selleckchem.com/products/thioctic-acid.html

$$$$
S4981 Cyclogalegenol.cdx
csChFnd80/05312116332D

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 15 19  1  0  0  0  0
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M  END
>  <Mol_ID> (503)
2173

>  <Formula> (503)
C30H50O5

>  <MolWeight> (503)
490.715

>  <Cat> (503)
S4981

>  <Name> (503)
Cyclogalegenol

>  <Synonyms> (503)
Astramembrangenin, Cyclosieversigenin

>  <Target> (503)
Telomerase

>  <CAS> (503)
78574-94-4

>  <URL> (503)
http://selleckchem.com/products/cyclogalegenol.html

$$$$
S3843 Madecassoside.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (504)
2175

>  <Formula> (504)
C48H78O20

>  <MolWeight> (504)
975.12092

>  <Cat> (504)
S3843

>  <Name> (504)
Madecassoside

>  <Synonyms> (504)
Asiaticoside A

>  <Target> (504)
Others

>  <Form> (504)
free base
free base
free bas

>  <CAS> (504)
34540-22-2

>  <URL> (504)
http://selleckchem.com/products/madecassoside.html

$$$$
S4990 TBHQ.cdx
csChFnd80/05312116332D

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  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> (505)
2181

>  <Formula> (505)
C10H14O2

>  <MolWeight> (505)
166.21696

>  <Cat> (505)
S4990

>  <Name> (505)
TBHQ

>  <Synonyms> (505)
Tert-butylhydroquinone

>  <Target> (505)
Nrf2

>  <Form> (505)
free base

>  <CAS> (505)
1948-33-0

>  <URL> (505)
http://selleckchem.com/products/tbhq.html

$$$$
S4881 Calcium Dobesilate.cdx
csChFnd80/05312116332D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4299    4.2391    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    2.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    4.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    5.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312    4.2391    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6354    2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.9807    4.3344    0.0000 R   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  2  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
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 11  2  0  0  0  0
A   13
?0.5Ca2+?
M  END
>  <Mol_ID> (506)
2208

>  <Formula> (506)
C6H5O5RS-

>  <MolWeight> (506)
189.1659

>  <Cat> (506)
S4881

>  <Name> (506)
Calcium Dobesilate

>  <Synonyms> (506)
calcium dihydroxy-2,5-benzenesulfonate

>  <Target> (506)
Others

>  <CAS> (506)
20123-80-2

>  <URL> (506)
http://selleckchem.com/products/calcium-dobesilate.html

$$$$
S3832 Euphorbiasteroid.cdx
csChFnd80/05312116332D

 43 47  0  0  0  0  0  0  0  0999 V2000
    8.8389    5.3842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1564    4.1113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1771    3.9947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3358    3.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0022    2.4833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2089    1.7079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3626    2.7803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9317    4.1661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5939    5.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0264    6.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310    1.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1767    5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388    6.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0678    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1773    5.2227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9461    6.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3209    3.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420    2.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    3.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8852    1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    7.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298    0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    7.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069    1.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029    9.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    0.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    4.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1933    1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6965    3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8857    3.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944    5.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0593    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5333    7.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    2.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867    5.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    2.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2701    1.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    3.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0636    5.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 10  1  1  0  0  0  0
 13  1  1  0  0  0  0
  1 16  1  1  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 42  1  6  0  0  0
  3  9  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  3 43  1  6  0  0  0
 29  4  1  0  0  0  0
 30  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5 41  1  6  0  0  0
 20  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  6  0  0  0
 14  6  1  0  0  0  0
 21  6  1  0  0  0  0
  7 18  1  1  0  0  0
  8 17  1  1  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
 12 10  1  0  0  0  0
 24 10  2  0  0  0  0
 11 14  1  0  0  0  0
 31 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 33  1  1  0  0  0
 22 16  1  0  0  0  0
 19 17  1  0  0  0  0
 23 18  1  0  0  0  0
 25 19  2  0  0  0  0
 28 19  1  0  0  0  0
 20 21  1  0  0  0  0
 26 22  2  0  0  0  0
 35 22  1  0  0  0  0
 27 23  2  0  0  0  0
 34 23  1  0  0  0  0
 32 28  1  0  0  0  0
 36 32  2  0  0  0  0
 37 32  1  0  0  0  0
 39 36  1  0  0  0  0
 38 37  2  0  0  0  0
 40 38  1  0  0  0  0
 40 39  2  0  0  0  0
M  END
>  <Mol_ID> (507)
2216

>  <Formula> (507)
C32H40O8

>  <MolWeight> (507)
552.6552

>  <Cat> (507)
S3832

>  <Name> (507)
Euphorbiasteroid

>  <Synonyms> (507)
Euphorbia factor L1

>  <Target> (507)
Others

>  <Form> (507)
free base

>  <CAS> (507)
28649-59-4

>  <URL> (507)
http://selleckchem.com/products/euphorbiasteroid.html

$$$$
S4816 Diatrizoate sodium.cdx
csChFnd80/05312116332D

 21 20  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    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
    7.2746    4.2000    0.0000 I   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    0.0000    0.0000 I   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
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2212    6.3392    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (508)
2218

>  <Formula> (508)
C11H8I3N2NaO4

>  <MolWeight> (508)
635.8954

>  <Cat> (508)
S4816

>  <Name> (508)
Diatrizoate sodium

>  <Synonyms> (508)
amidotrizoate sodium, Hypaque sodium, Triombrin

>  <Target> (508)
Others

>  <CAS> (508)
737-31-5

>  <URL> (508)
http://selleckchem.com/products/diatrizoate-sodium.html

$$$$
S4885 Taurolidine.cdx
csChFnd80/05312116332D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.6240    2.1531    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240    0.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9751    1.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9861    3.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2065    2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902    0.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    0.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    2.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    0.6961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    3.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (509)
2232

>  <Formula> (509)
C7H16N4O4S2

>  <MolWeight> (509)
284.35634

>  <Cat> (509)
S4885

>  <Name> (509)
Taurolidine

>  <Synonyms> (509)
Taurolin, Tauroline, Tauroflex

>  <Target> (509)
Anti-infection

>  <Form> (509)
free base

>  <CAS> (509)
19388-87-5

>  <URL> (509)
http://selleckchem.com/products/taurolidine.html

$$$$
S4958 Glycocholic acid.cdx
csChFnd80/05312116332D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0811    2.8345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3052    3.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8765    3.5302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0811    1.4172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3052    4.9474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6258    3.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    2.8345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8765    4.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3372    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6258    5.3789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0811    5.6496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3052    6.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4181    4.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    1.4172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4543    3.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    4.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960    6.7123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0811    7.0602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    2.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4616    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682    7.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497    1.4172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9062    8.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2847    8.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7420    9.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2122    7.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1205   10.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5715   11.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6503   12.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9502   11.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811    4.2517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3052    2.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8765    2.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 34  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 36  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
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  7 16  1  0  0  0  0
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  8 12  1  0  0  0  0
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 15 20  1  0  0  0  0
 15 37  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (510)
2245

>  <Formula> (510)
C26H43NO6

>  <MolWeight> (510)
465.62272

>  <Cat> (510)
S4958

>  <Name> (510)
Glycocholic acid

>  <Synonyms> (510)
cholylglycine, Glycocholate

>  <Target> (510)
Others

>  <Form> (510)
free base

>  <CAS> (510)
475-31-0

>  <URL> (510)
http://selleckchem.com/products/glycocholic-acid.html

$$$$
S4975 Fimasartan.cdx
csChFnd80/05312116332D

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    8.5013    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013    5.5953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7104    6.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9203    5.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9215    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2890    6.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768    5.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768    4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    3.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
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  8 13  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 12  2  0  0  0  0
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 14 15  2  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 24 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (511)
2253

>  <Formula> (511)
C27H31N7OS

>  <MolWeight> (511)
501.64634

>  <Cat> (511)
S4975

>  <Name> (511)
Fimasartan

>  <Synonyms> (511)
Kanarb

>  <Target> (511)
RAAS

>  <Form> (511)
free base

>  <CAS> (511)
247257-48-3

>  <URL> (511)
http://selleckchem.com/products/fimasartan.html

$$$$
S3882 Brassinolide.cdx
csChFnd80/05312116332D

 39 42  0  0  0  0  0  0  0  0999 V2000
    6.1425    3.5986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3698    4.1824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.5715    2.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698    5.5824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8244    4.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    3.4735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9212    5.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056    1.3226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5972    6.2735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1425    6.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698    6.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8244    5.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    2.0913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4665    4.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940    4.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5280    1.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5972    7.7153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4665    1.3822    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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 14 39  1  6  0  0  0
 15 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
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 20 25  1  6  0  0  0
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 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 28  1  6  0  0  0
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 29 31  1  0  0  0  0
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M  END
>  <Mol_ID> (512)
2270

>  <Formula> (512)
C28H48O6

>  <MolWeight> (512)
480.67712

>  <Cat> (512)
S3882

>  <Name> (512)
Brassinolide

>  <Synonyms> (512)
N/A

>  <Target> (512)
Others

>  <Form> (512)
free base

>  <CAS> (512)
72962-43-7

>  <URL> (512)
http://selleckchem.com/products/brassinolide.html

$$$$
S3785 Notoginsenoside R1.cdx
csChFnd80/05312116332D

 68 74  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (513)
2271

>  <Formula> (513)
C47H80O18

>  <MolWeight> (513)
933.1273

>  <Cat> (513)
S3785

>  <Name> (513)
Notoginsenoside R1

>  <Synonyms> (513)
Sanchinoside R1

>  <Target> (513)
Others

>  <Form> (513)
free base

>  <CAS> (513)
80418-24-2

>  <URL> (513)
http://selleckchem.com/products/notoginsenoside-r1.html

$$$$
GW 5074.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (514)
2280

>  <Formula> (514)
C15H8Br2INO2

>  <MolWeight> (514)
520.94199

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S2872

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GW5074

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N/A

>  <Target> (514)
Raf

>  <Form> (514)
free base

>  <CAS> (514)
220904-83-6

>  <URL> (514)
http://selleckchem.com/products/gw5074.html

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/05312116332D

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>  <Mol_ID> (515)
2286

>  <Formula> (515)
C18H21N5O2

>  <MolWeight> (515)
339.39164

>  <Cat> (515)
S2868

>  <Name> (515)
Alogliptin£¨SYR-322£©

>  <Synonyms> (515)
N/A

>  <Target> (515)
DPP-4

>  <Form> (515)
Free Base

>  <CAS> (515)
850649-61-5

>  <URL> (515)
http://www.selleckchem.com/products/alogliptin-syr-322.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (516)
2288

>  <Formula> (516)
C15H14O6

>  <MolWeight> (516)
290.26806

>  <Cat> (516)
S4722

>  <Name> (516)
(+)-Catechin

>  <Synonyms> (516)
Cianidanol, Catechinic acid, Catechuic acid

>  <Target> (516)
Others

>  <Form> (516)
Free Base

>  <CAS> (516)
154-23-4

>  <URL> (516)
http://www.selleckchem.com/products/catechin.html

$$$$
untitled.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (517)
2292

>  <Formula> (517)
C31H42N6O4

>  <MolWeight> (517)
562.70298

>  <Cat> (517)
S1043

>  <Name> (517)
Tandutinib (MLN518)

>  <Synonyms> (517)
CT53518

>  <Target> (517)
Flt

>  <Form> (517)
Free Base

>  <CAS> (517)
387867-13-2

>  <URL> (517)
http://www.selleckchem.com/products/Tandutinib-(MLN518).html

$$$$
untitled.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (518)
2293

>  <Formula> (518)
C22H24BrFN4O2

>  <MolWeight> (518)
475.3539632

>  <Cat> (518)
S1046

>  <Name> (518)
Vandetanib (ZD6474)

>  <Synonyms> (518)
N/A

>  <Target> (518)
VEGFR

>  <Form> (518)
Free Base

>  <CAS> (518)
443913-73-3

>  <URL> (518)
http://www.selleckchem.com/products/Vandetanib.html

$$$$
NU7026.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (519)
2302

>  <Formula> (519)
C17H15NO3

>  <MolWeight> (519)
281.3059

>  <Cat> (519)
S2893

>  <Name> (519)
NU7026

>  <Synonyms> (519)
N/A

>  <Target> (519)
DNA-PK

>  <Form> (519)
Free Base

>  <CAS> (519)
154447-35-5

>  <URL> (519)
http://www.selleckchem.com/products/nu7026.html

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/05312116332D

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>  <Mol_ID> (520)
2317

>  <Formula> (520)
C11H6F3NO2S

>  <MolWeight> (520)
273.2310496

>  <Cat> (520)
S8005

>  <Name> (520)
SMI-4a

>  <Synonyms> (520)
N/A

>  <Target> (520)
Pim

>  <Form> (520)
Free Base

>  <CAS> (520)
438190-29-5

>  <URL> (520)
http://www.selleckchem.com/products/smi-4a.html

$$$$
RGD peptide.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (521)
2320

>  <Formula> (521)
C12H22N6O6

>  <MolWeight> (521)
346.33968

>  <Cat> (521)
S8008

>  <Name> (521)
RGD (Arg-Gly-Asp) Peptides

>  <Synonyms> (521)
Arginine-Glycine-Aspartic Acid

>  <Target> (521)
Integrase

>  <Form> (521)
Free Base

>  <CAS> (521)
99896-85-2

>  <URL> (521)
http://www.selleckchem.com/products/rgd-arg-gly-asp-peptides.html

$$$$
ACY-1215.cdx
csChFnd80/05312116332D

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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
 17 20  1  0  0  0  0
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 23 24  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (522)
2322

>  <Formula> (522)
C24H27N5O3

>  <MolWeight> (522)
433.50288

>  <Cat> (522)
S8001

>  <Name> (522)
ACY-1215

>  <Synonyms> (522)
N/A

>  <Target> (522)
HDAC

>  <Form> (522)
Free Base

>  <CAS> (522)
1316214-52-4

>  <URL> (522)
http://www.selleckchem.com/products/rocilinostat-acy-1215.html

$$$$
PQ 401.cdx
csChFnd80/05312116332D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0588    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6363    0.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2114    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6919    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2670    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    8.3880    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  0  0  0  0
  4  8  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (523)
2323

>  <Formula> (523)
C18H16ClN3O2

>  <MolWeight> (523)
341.79154

>  <Cat> (523)
S8003

>  <Name> (523)
PQ 401

>  <Synonyms> (523)
N/A

>  <Target> (523)
IGF-1R

>  <Form> (523)
Free Base

>  <CAS> (523)
196868-63-0

>  <URL> (523)
http://www.selleckchem.com/products/pq-401.html

$$$$
Tenovin-1.cdx
csChFnd80/05312116332D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8624    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9246    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3579    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1412    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    6.3097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 15  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (524)
2324

>  <Formula> (524)
C20H23N3O2S

>  <MolWeight> (524)
369.48052

>  <Cat> (524)
S8000

>  <Name> (524)
Tenovin-1

>  <Synonyms> (524)
N/A

>  <Target> (524)
p53

>  <Form> (524)
Free Base

>  <CAS> (524)
380315-80-0

>  <URL> (524)
http://www.selleckchem.com/products/tenovin-1.html

$$$$

csChFnd80/05312116332D

 37 40  0  0  0  0  0  0  0  0999 V2000
    8.2594    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    5.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555    1.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3097    4.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 11  1  0  0  0  0
  4  7  1  0  0  0  0
 17 18  1  0  0  0  0
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 36 37  1  0  0  0  0
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 19 23  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
>  <Mol_ID> (525)
2326

>  <Formula> (525)
C24H22F3N5O5

>  <MolWeight> (525)
517.4571896

>  <Cat> (525)
S8015

>  <Name> (525)
CEP-32496

>  <Synonyms> (525)
N/A

>  <Target> (525)
Raf

>  <Form> (525)
Free Base

>  <CAS> (525)
1188910-76-0

>  <URL> (525)
http://www.selleckchem.com/products/cep-32496.html

$$$$
AG-1296.cdx
csChFnd80/05312116332D

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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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M  END
>  <Mol_ID> (526)
2335

>  <Formula> (526)
C16H14N2O2

>  <MolWeight> (526)
266.29456

>  <Cat> (526)
S8024

>  <Name> (526)
Tyrphostin AG 1296 (AG 1296)

>  <Synonyms> (526)
N/A

>  <Target> (526)
PDGFR

>  <Form> (526)
Free Base

>  <CAS> (526)
146535-11-7

>  <URL> (526)
http://www.selleckchem.com/products/tyrphostin-ag-1296-ag-1296.html

$$$$
NSC23766.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (527)
2338

>  <Formula> (527)
C24H38Cl3N7

>  <MolWeight> (527)
530.96442

>  <Cat> (527)
S8031

>  <Name> (527)
NSC 23766

>  <Synonyms> (527)
N/A

>  <Target> (527)
Rac

>  <Form> (527)
HCl

>  <CAS> (527)
1177865-17-6

>  <URL> (527)
http://www.selleckchem.com/products/nsc-23766.html

$$$$
Necrostatin-1.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (528)
2343

>  <Formula> (528)
C13H13N3OS

>  <MolWeight> (528)
259.32682

>  <Cat> (528)
S8037

>  <Name> (528)
Necrostatin-1

>  <Synonyms> (528)
N/A

>  <Target> (528)
TNF-alpha

>  <Form> (528)
Free Base

>  <CAS> (528)
4311-88-0

>  <URL> (528)
http://www.selleckchem.com/products/necrostatin-1.html

$$$$
ABT-199.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (529)
2347

>  <Formula> (529)
C45H50ClN7O7S

>  <MolWeight> (529)
868.4392

>  <Cat> (529)
S8048

>  <Name> (529)
Venetoclax (ABT-199, GDC-0199)

>  <Synonyms> (529)
N/A

>  <Target> (529)
Bcl-2

>  <Form> (529)
Free Base

>  <CAS> (529)
1257044-40-8

>  <URL> (529)
http://www.selleckchem.com/products/abt-199.html

$$$$
Birinapant (TL32711).cdx
csChFnd80/05312116332D

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   16.3796   11.6846    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8356    3.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (530)
2348

>  <Formula> (530)
C42H56F2N8O6

>  <MolWeight> (530)
806.9408464

>  <Cat> (530)
S7015

>  <Name> (530)
Birinapant (TL32711)

>  <Synonyms> (530)
N/A

>  <Target> (530)
Caspase

>  <Form> (530)
Free Base

>  <CAS> (530)
1260251-31-7

>  <URL> (530)
http://www.selleckchem.com/products/birinapant-tl32711.html

$$$$
STATTIC.cdx
csChFnd80/05312116332D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096    3.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (531)
2355

>  <Formula> (531)
C8H5NO4S

>  <MolWeight> (531)
211.1946

>  <Cat> (531)
S7024

>  <Name> (531)
Stattic

>  <Synonyms> (531)
N/A

>  <Target> (531)
STAT

>  <Form> (531)
Free Base

>  <CAS> (531)
19983-44-9

>  <URL> (531)
http://www.selleckchem.com/products/stattic.html

$$$$
Hexamethonium bromide.cdx
csChFnd80/05312116332D

 16 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0629    0.2066    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    9.9897    2.6944    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (532)
2358

>  <Formula> (532)
C12H30Br2N2

>  <MolWeight> (532)
362.188

>  <Cat> (532)
S4069

>  <Name> (532)
Hexamethonium Dibromide

>  <Synonyms> (532)
N/A

>  <Target> (532)
AChR

>  <Form> (532)
Dibromide

>  <CAS> (532)
55-97-0

>  <URL> (532)
http://www.selleckchem.com/products/hexamethonium-bromide.html

$$$$
Butein.cdx
csChFnd80/05312116332D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6599    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2956    4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    3.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7197    4.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9342    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9365    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1452    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (533)
2361

>  <Formula> (533)
C15H12O5

>  <MolWeight> (533)
272.25278

>  <Cat> (533)
S8036

>  <Name> (533)
Butein

>  <Synonyms> (533)
N/A

>  <Target> (533)
EGFR

>  <Form> (533)
Free Base

>  <CAS> (533)
487-52-5

>  <URL> (533)
https://www.selleckchem.com/products/butein.html

$$$$
Macitentan(ACT-064992).cdx
csChFnd80/05312116332D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.4985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1961    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.1009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    1.2082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3973    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2900    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0411    1.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    1.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.2058    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
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 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
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 25 26  1  0  0  0  0
 18 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 18  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (534)
2366

>  <Formula> (534)
C19H20Br2N6O4S

>  <MolWeight> (534)
588.2729

>  <Cat> (534)
S8051

>  <Name> (534)
Macitentan

>  <Synonyms> (534)
ACT-064992

>  <Target> (534)
Endothelin Receptor

>  <Form> (534)
Free Base

>  <CAS> (534)
441798-33-0

>  <URL> (534)
https://www.selleckchem.com/products/macitentan.html

$$$$
Embelin.cdx
csChFnd80/05312116332D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 O   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
    2.4249    4.9000    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
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (535)
2372

>  <Formula> (535)
C17H26O4

>  <MolWeight> (535)
294.38594

>  <Cat> (535)
S7025

>  <Name> (535)
Embelin

>  <Synonyms> (535)
Embelic Acid

>  <Target> (535)
IAP

>  <Form> (535)
Free Base

>  <CAS> (535)
550-24-3

>  <URL> (535)
https://www.selleckchem.com/products/embelin.html

$$$$
NVP-TAE684.cdx
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M  END
>  <Mol_ID> (536)
2373

>  <Formula> (536)
C30H40ClN7O3S

>  <MolWeight> (536)
614.2017

>  <Cat> (536)
S1108

>  <Name> (536)
TAE684 (NVP-TAE684)

>  <Synonyms> (536)
N/A 

>  <Target> (536)
ALK 

>  <Form> (536)
Free Base

>  <CAS> (536)
761439-42-3

>  <URL> (536)
http://www.selleckchem.com/products/NVP-TAE684.html

$$$$
untitled.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (537)
2376

>  <Formula> (537)
C21H16N6O2S2

>  <MolWeight> (537)
448.52074

>  <Cat> (537)
S1118

>  <Name> (537)
XL147 analogue

>  <Synonyms> (537)
SAR245408

>  <Target> (537)
PI3K 

>  <Form> (537)
Free Base

>  <CAS> (537)
956958-53-5

>  <URL> (537)
http://www.selleckchem.com/products/XL147.html

$$$$

csChFnd80/05312116332D

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M  END
>  <Mol_ID> (538)
2378

>  <Formula> (538)
C20H19N5Na2O6

>  <MolWeight> (538)
471.3743

>  <Cat> (538)
S1135

>  <Name> (538)
Pemetrexed

>  <Synonyms> (538)
LY-231514

>  <Target> (538)
DHFR, DNA/RNA Synthesis

>  <Form> (538)
Disodium salt

>  <CAS> (538)
150399-23-8

>  <URL> (538)
http://www.selleckchem.com/products/Pemetrexed-disodium.html

$$$$
Gemcitabine hydrochloride.cdx
csChFnd80/05312116332D

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    2.2146    2.4913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8222    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6542    1.2810    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2782    5.7665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2686    2.9573    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
  3 18  1  0  0  0  0
 12 13  1  1  0  0  0
  9  6  1  1  0  0  0
 11 15  1  6  0  0  0
M  END
>  <Mol_ID> (539)
2379

>  <Formula> (539)
C9H12ClF2N3O4

>  <MolWeight> (539)
299.6590864

>  <Cat> (539)
S1149

>  <Name> (539)
Gemcitabine HCl (Gemzar)

>  <Synonyms> (539)
Gemzar

>  <Target> (539)
DNA/RNA Synthesis

>  <Form> (539)
Hydrochloride

>  <CAS> (539)
122111-03-9

>  <URL> (539)
http://www.selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/05312116332D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    8.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7875    7.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    8.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6701    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    4.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.3181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    2.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5561    2.7012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9084    2.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185    4.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1938    1.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2708    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6231    0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6130    1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2507    2.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984    3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2372    3.9529    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8748    5.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5895    3.5906    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9888    1.1030    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (540)
2380

>  <Formula> (540)
C16H15BrClN5O4S

>  <MolWeight> (540)
488.7434

>  <Cat> (540)
S1205

>  <Name> (540)
PIK-75 

>  <Synonyms> (540)
N/A

>  <Target> (540)
PI3K, DNA-PK

>  <Form> (540)
Hydrochloride

>  <CAS> (540)
372196-77-5

>  <URL> (540)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
Eloxatin (Oxaliplatin).cdx
csChFnd80/05312116332D

 15 13  0  0  0  0  0  0  0  0999 V2000
    7.6418    1.5200    0.0000 Pt  0  2  0  0  0  0  0  0  0  0  0  0
    8.4646    0.3874    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7961    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    2.6527    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9248    3.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  6  0  0  0
 12 15  1  1  0  0  0
M  END
>  <Mol_ID> (541)
2384

>  <Formula> (541)
C8H14N2O4Pt

>  <MolWeight> (541)
397.28576

>  <Cat> (541)
S1224

>  <Name> (541)
Oxaliplatin (Eloxatin)

>  <Synonyms> (541)
Eloxatin

>  <Target> (541)
DNA/RNA Synthesis 

>  <Form> (541)
Free Base

>  <CAS> (541)
61825-94-3

>  <URL> (541)
http://www.selleckchem.com/products/Eloxatin.html

$$$$
S1037.cdx
csChFnd80/05312116332D

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   20.6114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (542)
2385

>  <Formula> (542)
C25H52NO4P

>  <MolWeight> (542)
461.658441

>  <Cat> (542)
S1037

>  <Name> (542)
Perifosine (KRX-0401)

>  <Synonyms> (542)
NSC639966

>  <Target> (542)
Akt

>  <Form> (542)
Free Base

>  <CAS> (542)
157716-52-4

>  <URL> (542)
http://www.selleckchem.com/products/Perifosine.html

$$$$
Camptothecine.cdx
csChFnd80/05312116332D

 26 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    1.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    1.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  1  0  0  0
 16 17  1  0  0  0  0
  3 18  1  6  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 13  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (543)
2386

>  <Formula> (543)
C20H16N2O4

>  <MolWeight> (543)
348.35204

>  <Cat> (543)
S1288

>  <Name> (543)
Camptothecin

>  <Synonyms> (543)
N/A

>  <Target> (543)
Topoisomerase

>  <Form> (543)
Free Base

>  <CAS> (543)
2114454

>  <URL> (543)
http://www.selleckchem.com/products/Camptothecine.html

$$$$
Oxibendazole.cdx
csChFnd80/05312116332D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8329    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5073    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9024    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (544)
2387

>  <Formula> (544)
C12H15N3O3

>  <MolWeight> (544)
249.2658

>  <Cat> (544)
S1851

>  <Name> (544)
Oxibendazole

>  <Synonyms> (544)
N/A

>  <Target> (544)
Others

>  <Form> (544)
Free Base

>  <CAS> (544)
20559-55-1

>  <URL> (544)
http://www.selleckchem.com/products/oxibendazole.html

$$$$
D-glutamine.cdx
csChFnd80/05312116332D

 10  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (545)
2388

>  <Formula> (545)
C5H10N2O3

>  <MolWeight> (545)
146.1445

>  <Cat> (545)
S1893

>  <Name> (545)
D-glutamine

>  <Synonyms> (545)
N/A

>  <Target> (545)
GluR

>  <Form> (545)
Free Base

>  <CAS> (545)
5959-95-5

>  <URL> (545)
http://www.selleckchem.com/products/D-glutamine.html

$$$$
Galanthamine hydrobromide.cdx
csChFnd80/05312116332D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 18 19  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (546)
2394

>  <Formula> (546)
C17H22BrNO3

>  <MolWeight> (546)
368.26548

>  <Cat> (546)
S1339

>  <Name> (546)
Galanthamine hydrobromide

>  <Synonyms> (546)
Reminyl

>  <Target> (546)
AChR
mAChRs

>  <Form> (546)
Hydrobromide

>  <CAS> (546)
19453

>  <URL> (546)
http://www.selleckchem.com/products/Galanthamine-hydrobromide.html

$$$$
bms-707035.cdx
csChFnd80/05312116332D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 21 24  2  0  0  0  0
M  END
>  <Mol_ID> (547)
2397

>  <Formula> (547)
C18H11N3O2S

>  <MolWeight> (547)
333.36384

>  <Cat> (547)
S1360

>  <Name> (547)
GSK1059615

>  <Synonyms> (547)
N/A

>  <Target> (547)
PI3K, mTOR

>  <Form> (547)
Free Base

>  <CAS> (547)
958852-01-2

>  <URL> (547)
http://www.selleckchem.com/products/GSK1059615.html

$$$$
LY2228820.cdx
csChFnd80/05312116332D

 41 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (548)
2405

>  <Formula> (548)
C26H37FN6O6S2

>  <MolWeight> (548)
612.7369832

>  <Cat> (548)
S1494

>  <Name> (548)
LY2228820

>  <Synonyms> (548)
N/A

>  <Target> (548)
p38 MAPK

>  <Form> (548)
Dimesylate

>  <CAS> (548)
862507-23-1

>  <URL> (548)
http://www.selleckchem.com/products/LY2228820.html

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/05312116332D

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    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
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  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
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 14 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 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> (549)
2406

>  <Formula> (549)
C23H43N3O5

>  <MolWeight> (549)
441.60462

>  <Cat> (549)
S1506

>  <Name> (549)
Perindopril Erbumine (Aceon)

>  <Synonyms> (549)
Perindopril, Coversyl

>  <Target> (549)
RAAS

>  <Form> (549)
t-Butylamine

>  <CAS> (549)
107133-36-8

>  <URL> (549)
http://www.selleckchem.com/products/Perindopril-Erbumine(Aceon).html

$$$$
IRBESARTAN (irbesartan).cdx
csChFnd80/05312116332D

 32 36  0  0  0  0  0  0  0  0999 V2000
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    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
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    2.8625    7.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1463    6.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 10 11  1  0  0  0  0
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 12  7  1  0  0  0  0
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 15 16  1  0  0  0  0
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 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> (550)
2407

>  <Formula> (550)
C25H28N6O

>  <MolWeight> (550)
428.52942

>  <Cat> (550)
S1507

>  <Name> (550)
Irbesartan (Avapro)

>  <Synonyms> (550)
BMS-186295, SR-47436                                                                          

>  <Target> (550)
RAAS

>  <Form> (550)
Free Base

>  <CAS> (550)
138402-11-6

>  <URL> (550)
http://www.selleckchem.com/products/Irbesartan(Avapro).html

$$$$

csChFnd80/05312116332D

 47 52  0  0  0  0  0  0  0  0999 V2000
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    5.0095    5.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0709   11.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578   12.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9552   12.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2002   15.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084   14.6385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2002   12.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6167   12.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8249   13.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5225   14.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2200   13.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0578    5.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6167    5.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5225    7.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2200    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002    9.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
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 13 14  2  0  0  0  0
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 18 26  1  0  0  0  0
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 39 47  1  0  0  0  0
 30 36  1  6  0  0  0
M  END
>  <Mol_ID> (551)
2413

>  <Formula> (551)
C28H38N12O6S

>  <MolWeight> (551)
670.74312

>  <Cat> (551)
S3165

>  <Name> (551)
Abacavir sulfate

>  <Synonyms> (551)
N/A 

>  <Target> (551)
Reverse Transcriptase

>  <Form> (551)
Sulfate

>  <CAS> (551)
188062-50-2

>  <URL> (551)
http://www.selleckchem.com/products/abacavir-sulfate.html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/05312116332D

 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
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    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (552)
2419

>  <Formula> (552)
C9H13N3O5

>  <MolWeight> (552)
243.21662

>  <Cat> (552)
S1648

>  <Name> (552)
Cytarabine

>  <Synonyms> (552)
N/A 

>  <Target> (552)
Others

>  <Form> (552)
Free Base

>  <CAS> (552)
147-94-4

>  <URL> (552)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
SOLATENE (beta carotene).cdx
csChFnd80/05312116332D

 40 41  0  0  0  0  0  0  0  0999 V2000
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    1.2167    0.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2167    4.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1358    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5577    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0447    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2571    2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4696    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6862    2.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9029    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9029    4.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6862    5.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4696    4.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6862    1.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0647    4.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7671    5.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 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
 12 34  1  0  0  0  0
 16 35  1  0  0  0  0
 21 36  1  0  0  0  0
 25 37  1  0  0  0  0
 29 38  1  0  0  0  0
 33 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (553)
2422

>  <Formula> (553)
C40H56

>  <MolWeight> (553)
536.87264

>  <Cat> (553)
S1767

>  <Name> (553)
Beta Carotene

>  <Synonyms> (553)
¦Â,¦Â-Carotene, Provitamin A, Solatene, ¦Â-Carotene 

>  <Target> (553)
Others

>  <Form> (553)
Free Base

>  <CAS> (553)
7235-40-7

>  <URL> (553)
http://www.selleckchem.com/products/Beta-Carotene.html

$$$$
Deferiprone.cdx
csChFnd80/05312116332D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (554)
2423

>  <Formula> (554)
C7H9NO2

>  <MolWeight> (554)
139.15186

>  <Cat> (554)
S4067

>  <Name> (554)
Deferiprone

>  <Synonyms> (554)
N/A

>  <Target> (554)
Others

>  <Form> (554)
Free Base

>  <CAS> (554)
30652-11-0

>  <URL> (554)
http://www.selleckchem.com/products/deferiprone.html

$$$$
Sodium butyrate.cdx
csChFnd80/05312116332D

  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> (555)
2426

>  <Formula> (555)
C4H7NaO2

>  <MolWeight> (555)
110.08695

>  <Cat> (555)
S1999

>  <Name> (555)
Sodium butyrate

>  <Synonyms> (555)
Butyric acid sodium salt

>  <Target> (555)
HDAC

>  <Form> (555)
Sodium Salt

>  <CAS> (555)
156-54-7

>  <URL> (555)
http://www.selleckchem.com/products/Sodium-butyrate.html

$$$$
(-)-Huperzine A.cdx
csChFnd80/05312116332D

 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> (556)
2435

>  <Formula> (556)
C15H18N2O

>  <MolWeight> (556)
242.31622

>  <Cat> (556)
S2251

>  <Name> (556)
(-)-Huperzine A (HupA)

>  <Synonyms> (556)
N/A

>  <Target> (556)
AChR & GluR

>  <Form> (556)
Free Base

>  <CAS> (556)
102518-79-6

>  <URL> (556)
http://www.selleckchem.com/products/(-)-Huperzine-A.html

$$$$
NUTRESTORE (glutamine).cdx
csChFnd80/05312116332D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  2  0  0  0  0
  6  9  2  0  0  0  0
  5 10  1  1  0  0  0
M  END
>  <Mol_ID> (557)
2447

>  <Formula> (557)
C5H10N2O3

>  <MolWeight> (557)
146.1445

>  <Cat> (557)
S1749

>  <Name> (557)
L-Glutamine

>  <Synonyms> (557)
N/A

>  <Target> (557)
Others

>  <Form> (557)
Free Base

>  <CAS> (557)
56-85-9

>  <URL> (557)
http://www.selleckchem.com/products/Glutamine.html

$$$$
Amiloride hydrochloride dihydrate.cdx
csChFnd80/05312116332D

 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> (558)
2454

>  <Formula> (558)
C6H13Cl2N7O3

>  <MolWeight> (558)
302.11852

>  <Cat> (558)
S2560

>  <Name> (558)
Amiloride hydrochloride dihydrate

>  <Synonyms> (558)
MK-870

>  <Target> (558)
Sodium Channel

>  <Form> (558)
hydrochloride & dihydrate

>  <CAS> (558)
17440-83-4

>  <URL> (558)
http://www.selleckchem.com/products/amilorida.html

$$$$
Meclizine dihydrochloride.cdx
csChFnd80/05312116332D

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (559)
2459

>  <Formula> (559)
C25H29Cl3N2

>  <MolWeight> (559)
463.87016

>  <Cat> (559)
S1986

>  <Name> (559)
Meclizine dihydrochloride

>  <Synonyms> (559)
N/A

>  <Target> (559)
Others

>  <Form> (559)
Dihydrochloride

>  <CAS> (559)
1104-22-9

>  <URL> (559)
http://www.selleckchem.com/products/meclizine-dihydrochloride.html

$$$$
Flubendazole.cdx
csChFnd80/05312116332D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5573    2.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5190    3.6954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6472    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0423    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  4  1  0  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (560)
2466

>  <Formula> (560)
C16H12FN3O3

>  <MolWeight> (560)
313.2831832

>  <Cat> (560)
S1837

>  <Name> (560)
Flubendazole (Flutelmium)

>  <Synonyms> (560)
N/A 

>  <Target> (560)
Others

>  <Form> (560)
Free Base

>  <CAS> (560)
31430-15-6

>  <URL> (560)
http://www.selleckchem.com/products/flubendazole-flutelmium.html

$$$$
Etidronate.cdx
csChFnd80/05312116332D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.9080    1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2855    3.0725    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    4.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    3.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003    1.6783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003    3.0783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980    1.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629    0.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    0.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  3  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (561)
2470

>  <Formula> (561)
C2H8O7P2

>  <MolWeight> (561)
206.028242

>  <Cat> (561)
S1857

>  <Name> (561)
Etidronate (Didronel)

>  <Synonyms> (561)
N/A 

>  <Target> (561)
phosphatase

>  <Form> (561)
Free Base

>  <CAS> (561)
2809-21-4

>  <URL> (561)
http://www.selleckchem.com/products/etidronate-didronel.html

$$$$
CCT137690.cdx
csChFnd80/05312116332D

 36 41  0  0  0  0  0  0  0  0999 V2000
    2.2115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    2.7976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.1859    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8859    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2859    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9859    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2859    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8859    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3811    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0811    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4811    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1811    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4811    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0811    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5762    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   10.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.5184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325   12.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 11 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 11  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (562)
2473

>  <Formula> (562)
C26H31BrN8O

>  <MolWeight> (562)
551.48134

>  <Cat> (562)
S2744

>  <Name> (562)
CCT137690

>  <Synonyms> (562)
N/A

>  <Target> (562)
Aurora Kinase

>  <Form> (562)
Free Base

>  <CAS> (562)
1095382-05-0

>  <URL> (562)
http://www.selleckchem.com/products/cct137690.html

$$$$
PR-619.cdx
csChFnd80/05312116332D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    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
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 S   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
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  5 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
>  <Mol_ID> (563)
2475

>  <Formula> (563)
C7H5N5S2

>  <MolWeight> (563)
223.2781

>  <Cat> (563)
S7130

>  <Name> (563)
PR-619

>  <Synonyms> (563)
N/A

>  <Target> (563)
DUB

>  <Form> (563)
Free Base

>  <CAS> (563)
2645-32-1

>  <URL> (563)
http://www.selleckchem.com/products/pr-619.html

$$$$
Sodium ascorbate.cdx
csChFnd80/05312116332D

 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> (564)
2483

>  <Formula> (564)
C6H10NaO6

>  <MolWeight> (564)
201.12977

>  <Cat> (564)
S4245

>  <Name> (564)
Sodium ascorbate

>  <Synonyms> (564)
N/A

>  <Target> (564)
Vitamin

>  <Form> (564)
Sodium Salt

>  <CAS> (564)
134-03-2

>  <URL> (564)
http://www.selleckchem.com/products/sodium-ascorbate.html

$$$$
Clodronate disodium.cdx
csChFnd80/05312116332D

 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> (565)
2485

>  <Formula> (565)
CH2Cl2Na2O6P2

>  <MolWeight> (565)
288.856042

>  <Cat> (565)
S4108

>  <Name> (565)
Clodronate Disodium

>  <Synonyms> (565)
N/A

>  <Target> (565)
Others

>  <Form> (565)
Disodium salt

>  <CAS> (565)
22560-50-5, 10596-23-3(free base)

>  <URL> (565)
http://www.selleckchem.com/products/clodronate-disodium.html

$$$$
DBeQ.cdx
csChFnd80/05312116332D

 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
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66701-25-5

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>  <URL> (570)
http://www.selleckchem.com/products/bi-847325.html

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COX

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6754-58-1

>  <URL> (571)
http://www.selleckchem.com/products/xanthohumol.html

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1234480-84-2

>  <URL> (572)
http://www.selleckchem.com/products/lrrk2-in-1.html

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>  <URL> (573)
http://www.selleckchem.com/products/nps-1034.html

$$$$
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C26H32ClN2O8PS

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KN-93 Phosphate

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CaMK

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Free Base

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1188890-41-6

>  <URL> (574)
http://www.selleckchem.com/products/kn-93-phosphate.html

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C16H14FIN4O3

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GDC-0623

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G-868

>  <Target> (575)
MEK

>  <Form> (575)
Free Base

>  <CAS> (575)
1168091-68-6

>  <URL> (575)
http://www.selleckchem.com/products/gdc-0623.html

$$$$
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csChFnd80/05312116332D

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PF-4989216

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>  <Target> (576)
PI3K

>  <Form> (576)
Free Base

>  <CAS> (576)
1276553-09-3

>  <URL> (576)
http://www.selleckchem.com/products/pf-4989216.html

$$$$
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csChFnd80/05312116332D

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>  <MolWeight> (577)
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>  <Cat> (577)
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>  <Name> (577)
Dibutyryl-cAMP (Bucladesine)

>  <Synonyms> (577)
dbcAMP

>  <Target> (577)
PKA

>  <Form> (577)
sodium salt

>  <CAS> (577)
16980-89-5

>  <URL> (577)
http://www.selleckchem.com/products/dibutyryl-camp-bucladesine.html

$$$$
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>  <Mol_ID> (578)
2514

>  <Formula> (578)
C33H44F2N2O3

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>  <Cat> (578)
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>  <Name> (578)
Omaveloxolone (RTA-408)

>  <Synonyms> (578)
N/A

>  <Target> (578)
NF-¦ÊB

>  <Form> (578)
Free Base

>  <CAS> (578)
1474034-05-3

>  <URL> (578)
http://www.selleckchem.com/products/omaveloxolone-rta-408.html

$$$$
TP-0903.cdx
csChFnd80/05312116332D

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2519

>  <Formula> (579)
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>  <MolWeight> (579)
516.0587

>  <Cat> (579)
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>  <Name> (579)
TP-0903

>  <Synonyms> (579)
N/A

>  <Target> (579)
TAM Receptor

>  <Form> (579)
Free Base

>  <CAS> (579)
1341200-45-0

>  <URL> (579)
http://www.selleckchem.com/products/tp-0903.html

$$$$
FLLL32.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (580)
2524

>  <Formula> (580)
C28H32O6

>  <MolWeight> (580)
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>  <Cat> (580)
S7259

>  <Name> (580)
FLLL32

>  <Synonyms> (580)
N/A

>  <Target> (580)
JAK

>  <Form> (580)
Free Base

>  <CAS> (580)
1226895-15-3

>  <URL> (580)
http://www.selleckchem.com/products/flll32.html

$$$$
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Sodium Tauroursodeoxycholate (TUDC)

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N/A

>  <Target> (581)
Antifection

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sodium salt

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35807-85-3

>  <URL> (581)
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CPI-360

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N/A

>  <Target> (582)
Histone Methyltransferase

>  <Form> (582)
Free Base

>  <CAS> (582)
1802175-06-9

>  <URL> (582)
http://www.selleckchem.com/products/cpi-360.html

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BTK

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Free Base

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1351635-67-0

>  <URL> (583)
http://www.selleckchem.com/products/ono-4059.html

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32619-42-4

>  <URL> (584)
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M  END
>  <Mol_ID> (585)
2533

>  <Formula> (585)
C39H67N5O7

>  <MolWeight> (585)
717.97858

>  <Cat> (585)
S7721

>  <Name> (585)
Monomethyl auristatin E (MMAE)

>  <Synonyms> (585)
N/A

>  <Target> (585)
Microtubule Associated

>  <Form> (585)
Free Base

>  <CAS> (585)
474645-27-7

>  <URL> (585)
http://www.selleckchem.com/products/monomethyl-auristatin-e-mmae.html

$$$$
Dp44mT.cdx
csChFnd80/05312116332D

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M  CFW   7 B_NG_STER 1
M  END
>  <Mol_ID> (586)
2534

>  <Formula> (586)
C14H15N5S

>  <MolWeight> (586)
285.3674

>  <Cat> (586)
S7909

>  <Name> (586)
Dp44mT

>  <Synonyms> (586)
N/A

>  <Target> (586)
Others

>  <Form> (586)
Free Base

>  <CAS> (586)
152095-12-0

>  <URL> (586)
http://www.selleckchem.com/products/dp44mt.html

$$$$
PF-03084014.cdx
csChFnd80/05312116332D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (587)
2536

>  <Formula> (587)
C27H41F2N5O

>  <MolWeight> (587)
489.6441464

>  <Cat> (587)
S8018

>  <Name> (587)
PF-03084014 (PF-3084014)

>  <Synonyms> (587)
N/A

>  <Target> (587)
Gamma-secretase

>  <Form> (587)
Free Base

>  <CAS> (587)
1290543-63-3

>  <URL> (587)
http://www.selleckchem.com/products/pf-03084014-pf-3084014.html

$$$$
PD-L1 inhibitor 2.cdx
csChFnd80/05312116332D

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PD-1/PD-L1

>  <Form> (588)
Free Base

>  <CAS> (588)
1675203-84-5

>  <URL> (588)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-2.html

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Tiplaxtinin (PAI-039)

>  <Synonyms> (589)
N/A

>  <Target> (589)
Others

>  <Form> (589)
Free Base

>  <CAS> (589)
393105-53-8

>  <URL> (589)
http://www.selleckchem.com/products/tiplaxtinin-pai-039.html

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csChFnd80/05312116332D

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Epigenetic Reader Domain

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Free Base

>  <CAS> (590)
1619994-68-1

>  <URL> (590)
http://www.selleckchem.com/products/gsk2801.html

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Autophagy

>  <Form> (591)
Free Base

>  <CAS> (591)
no

>  <URL> (591)
http://www.selleckchem.com/products/sbi-0206965.html

$$$$
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1624602-30-7

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http://www.selleckchem.com/products/vr23.html

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N/A

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TAM Receptor

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hydrochloride salt

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1429881-91-3

>  <URL> (593)
http://www.selleckchem.com/products/unc-2025.html

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N/A

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Akt

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1616632-77-9

>  <URL> (594)
http://www.selleck.cn/products/tic-10.html

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>  <URL> (595)
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667463-85-6

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http://www.selleck.cn/products/bio-acetoxime.html

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>  <Form> (597)
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1668553-26-1

>  <URL> (597)
http://www.selleckchem.com/products/a-1210477.html

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 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
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 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> (598)
2559

>  <Formula> (598)
C52H86O21

>  <MolWeight> (598)
1047.22664

>  <Cat> (598)
S5151

>  <Name> (598)
Gypenoside

>  <Synonyms> (598)
N/A

>  <Target> (598)
Others

>  <URL> (598)
http://www.selleckchem.com/products/gypenoside.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/05312116332D

 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
    4.1798    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8103    6.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144    6.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9492    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    9.5441    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
 13  1  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (599)
2561

>  <Formula> (599)
C21H25ClN2O2

>  <MolWeight> (599)
372.8884

>  <Cat> (599)
S8483

>  <Name> (599)
CBL0137(CBL-0137)

>  <Synonyms> (599)
CBLC137, Curaxin 137

>  <Target> (599)
FACT,p53,NF-¦ÊB 

>  <Form> (599)
hydrochloride

>  <CAS> (599)
1197397-89-9

>  <URL> (599)
http://www.selleckchem.com/products/cbl0137-cbl-0137.html

$$$$
S5139 Methyl Dihydrojasmonate.cdx
csChFnd80/05312116332D

 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> (600)
2565

>  <Formula> (600)
C13H22O3

>  <MolWeight> (600)
226.31198

>  <Cat> (600)
S5139

>  <Name> (600)
Methyl Dihydrojasmonate

>  <Synonyms> (600)
Hedione, Kharismal

>  <Target> (600)
Others

>  <Form> (600)
free base

>  <CAS> (600)
24851-98-7

>  <URL> (600)
http://www.selleckchem.com/products/methyl-dihydrojasmonate.html

$$$$
S5138 Citral.cdx
csChFnd80/05312116332D

 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> (601)
2566

>  <Formula> (601)
C10H16O

>  <MolWeight> (601)
152.23344

>  <Cat> (601)
S5138

>  <Name> (601)
Citral

>  <Synonyms> (601)
Geranialdehyde

>  <Target> (601)
Others

>  <Form> (601)
free base

>  <CAS> (601)
5392-40-5

>  <URL> (601)
http://www.selleckchem.com/products/citral.html

$$$$
S5103 lutein.cdx
csChFnd80/05312116332D

 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> (602)
2571

>  <Formula> (602)
C40H56O2

>  <MolWeight> (602)
568.87144

>  <Cat> (602)
S5103

>  <Name> (602)
lutein

>  <Synonyms> (602)
Xanthophyll, Xantofyl

>  <Target> (602)
Others

>  <Form> (602)
free base

>  <CAS> (602)
127-40-2

>  <URL> (602)
http://www.selleckchem.com/products/iutein.html

$$$$
S3761 Eucalyptol.cdx
csChFnd80/05312116332D

 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> (603)
2573

>  <Formula> (603)
C10H18O

>  <MolWeight> (603)
154.24932

>  <Cat> (603)
S3761

>  <Name> (603)
Eucalyptol

>  <Synonyms> (603)
1,8-cineol; 1,8-cineole|cajeputol; 1,8-epoxy-p-menthane; 1,8-oxido-p-menthane; cineol; cineole

>  <Target> (603)
Others

>  <Form> (603)
free base

>  <CAS> (603)
470-82-6

>  <URL> (603)
http://www.selleckchem.com/products/eucalyptol.html

$$$$
S3763 Cinnamaldehyde.cdx
csChFnd80/05312116332D

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  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> (604)
2575

>  <Formula> (604)
C9H8O

>  <MolWeight> (604)
132.15922

>  <Cat> (604)
S3763

>  <Name> (604)
Cinnamaldehyde

>  <Synonyms> (604)
N/A

>  <Target> (604)
TRPA1

>  <Form> (604)
free base

>  <CAS> (604)
14371-10-9

>  <URL> (604)
http://www.selleckchem.com/products/cinnamaldehyde.html

$$$$
S3973 L-SelenoMethionine.cdx
csChFnd80/05312116332D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.0987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0629    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    3.4987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.3949    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (605)
2578

>  <Formula> (605)
C5H11NO2Se

>  <MolWeight> (605)
196.10634

>  <Cat> (605)
S3973

>  <Name> (605)
L-SelenoMethionine

>  <Synonyms> (605)
N/A

>  <Target> (605)
ROS

>  <Form> (605)
free base

>  <CAS> (605)
3211-76-5

>  <URL> (605)
http://www.selleckchem.com/products/l-selenomethionine.html

$$$$
ONC212.cdx
csChFnd80/05312116332D

 32 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.5157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4617    2.7282    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.8157    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0617    0.3033    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 15  2  0  0  0  0
 20 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 20  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (606)
2579

>  <Formula> (606)
C24H23F3N4O

>  <MolWeight> (606)
440.4608296

>  <Cat> (606)
S8673

>  <Name> (606)
ONC212

>  <Synonyms> (606)
N/A

>  <Target> (606)
Others

>  <Form> (606)
free base

>  <CAS> (606)
1807861-48-8

>  <URL> (606)
http://www.selleckchem.com/products/onc212.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/05312116332D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5  8  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (607)
2582

>  <Formula> (607)
C10H14O

>  <MolWeight> (607)
150.21756

>  <Cat> (607)
S3788

>  <Name> (607)
Carvacrol

>  <Synonyms> (607)
cymophenol

>  <Target> (607)
Others

>  <Form> (607)
free base

>  <CAS> (607)
499-75-2

>  <URL> (607)
http://www.selleckchem.com/products/carvacrol.html

$$$$
S3853 Perillyl alcohol.cdx
csChFnd80/05312116332D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4227    2.0938    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4299    3.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    4.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842    3.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (608)
2586

>  <Formula> (608)
C10H16O

>  <MolWeight> (608)
152.23344

>  <Cat> (608)
S3853

>  <Name> (608)
Perillyl alcohol

>  <Synonyms> (608)
Perilla alcohol, Isocarveol

>  <Target> (608)
Others

>  <Form> (608)
free base

>  <CAS> (608)
536-59-4

>  <URL> (608)
http://www.selleckchem.com/products/perillyl-alcohol.html

$$$$
S3871 Muscone.cdx
csChFnd80/05312116332D

 17 17  0  0  0  0  0  0  0  0999 V2000
    5.2250    2.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389    3.1270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4454    2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    2.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    4.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    2.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454    4.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    3.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    0.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    3.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    0.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (609)
2588

>  <Formula> (609)
C16H30O

>  <MolWeight> (609)
238.4088

>  <Cat> (609)
S3871

>  <Name> (609)
Muscone

>  <Synonyms> (609)
3-Methylcyclopentadecanone, Methylexaltone

>  <Target> (609)
Immunology & Inflammation

>  <Form> (609)
free base

>  <CAS> (609)
541-91-3

>  <URL> (609)
http://www.selleckchem.com/products/muscone.html

$$$$
S3893 Bornyl acetate.cdx
csChFnd80/05312116332D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4135    2.8407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0127    1.9180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6825    4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335    2.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    2.1206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6052    5.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    5.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3200    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6676    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    0.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (610)
2591

>  <Formula> (610)
C12H20O2

>  <MolWeight> (610)
196.286

>  <Cat> (610)
S3893

>  <Name> (610)
Bornyl acetate

>  <Synonyms> (610)
 Isobornyl acetate, Bornyl acetic ether, 2-Camphanol acetate

>  <Target> (610)
Immunology & Inflammation

>  <Form> (610)
free base

>  <CAS> (610)
76-49-3

>  <URL> (610)
http://www.selleckchem.com/products/bornyl-acetate.html

$$$$
S3963 DL-Glutamine.cdx
csChFnd80/05312116332D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0618    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6372    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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DL-Glutamine

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1825942

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314761-14-3

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>  <Mol_ID> (616)
2618

>  <Formula> (616)
C17H15BrF2N4O3

>  <MolWeight> (616)
441.2268064

>  <Cat> (616)
S7007

>  <Name> (616)
Binimetinib (MEK162, ARRY-162, ARRY-438162)

>  <Synonyms> (616)
N/A

>  <Target> (616)
MEK

>  <Form> (616)
Free Base

>  <CAS> (616)
606143-89-9

>  <URL> (616)
http://www.selleckchem.com/products/mek162.html

$$$$
brefeldin A.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (617)
2619

>  <Formula> (617)
C16H24O4

>  <MolWeight> (617)
280.35936

>  <Cat> (617)
S7046

>  <Name> (617)
Brefeldin A 

>  <Synonyms> (617)
BFA

>  <Target> (617)
ATPase

>  <Form> (617)
Free Base

>  <CAS> (617)
20350-15-6

>  <URL> (617)
http://www.selleckchem.com/products/brefeldin-a.html

$$$$
T0901317.cdx
csChFnd80/05312116332D

 31 32  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (618)
2620

>  <Formula> (618)
C17H12F9NO3S

>  <MolWeight> (618)
481.3327088

>  <Cat> (618)
S7076

>  <Name> (618)
T0901317

>  <Synonyms> (618)
N/A

>  <Target> (618)
Liver X Receptor

>  <Form> (618)
Free Base

>  <CAS> (618)
293754-55-9

>  <URL> (618)
http://www.selleckchem.com/products/t0901317.html

$$$$
SC144.cdx
csChFnd80/05312116332D

 24 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (619)
2622

>  <Formula> (619)
C16H11FN6O

>  <MolWeight> (619)
322.2965432

>  <Cat> (619)
S7124

>  <Name> (619)
SC144

>  <Synonyms> (619)
N/A

>  <Target> (619)
P-gp

>  <Form> (619)
Free Base

>  <CAS> (619)
895158-95-9

>  <URL> (619)
http://www.selleckchem.com/products/sc144.html

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/05312116332D

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>  <Mol_ID> (620)
2625

>  <Formula> (620)
C16H10BrN3O2

>  <MolWeight> (620)
356.1735

>  <Cat> (620)
S7198

>  <Name> (620)
BIO

>  <Synonyms> (620)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime

>  <Target> (620)
GSK-3

>  <Form> (620)
Free Base

>  <CAS> (620)
667463-62-9

>  <URL> (620)
http://www.selleckchem.com/products/bio.html

$$$$

csChFnd80/05312116332D

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M  END
>  <Mol_ID> (621)
2626

>  <Formula> (621)
C18H19Na2O8P

>  <MolWeight> (621)
440.291961

>  <Cat> (621)
S7204

>  <Name> (621)
Fosbretabulin (Combretastatin A4 Phosphate, 

>  <Synonyms> (621)
N/A

>  <Target> (621)
Microtubule Associated

>  <Form> (621)
Disodium salt

>  <CAS> (621)
168555-66-6

>  <URL> (621)
http://www.selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-dis

$$$$
RGFP966.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (622)
2630

>  <Formula> (622)
C21H19FN4O

>  <MolWeight> (622)
362.4001632

>  <Cat> (622)
S7229

>  <Name> (622)
RGFP966

>  <Synonyms> (622)
N/A

>  <Target> (622)
HDAC

>  <Form> (622)
Free Base

>  <CAS> (622)
1396841-57-8

>  <URL> (622)
http://www.selleckchem.com/products/rgfp966.html

$$$$
Ferrostatin-1 (Fer-1).cdx
csChFnd80/05312116332D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (623)
2631

>  <Formula> (623)
C15H22N2O2

>  <MolWeight> (623)
262.34738

>  <Cat> (623)
S7243

>  <Name> (623)
Ferrostatin-1 (Fer-1)

>  <Synonyms> (623)
N/A

>  <Target> (623)
Ferroptosis

>  <Form> (623)
Free Base

>  <CAS> (623)
347174-05-4

>  <URL> (623)
http://www.selleckchem.com/products/ferrostatin-1-fer-1.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/05312116332D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (624)
2633

>  <Formula> (624)
C15H14O3

>  <MolWeight> (624)
242.26986

>  <Cat> (624)
S7261

>  <Name> (624)
Beta-Lapachone

>  <Synonyms> (624)
¦Â-Lapachone, ARQ-501

>  <Target> (624)
Topoisomerase

>  <Form> (624)
Free Base

>  <CAS> (624)
4707-32-8

>  <URL> (624)
http://www.selleckchem.com/products/beta-lapachone.html

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/05312116332D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (625)
2636

>  <Formula> (625)
C12H11N3O

>  <MolWeight> (625)
213.23524

>  <Cat> (625)
S8076

>  <Name> (625)
PluriSIn #1 (NSC 14613)

>  <Synonyms> (625)
N/A

>  <Target> (625)
Dehydrogenase

>  <Form> (625)
Free Base

>  <CAS> (625)
91396-88-2

>  <URL> (625)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

$$$$
Erastin.cdx
csChFnd80/05312116332D

 39 43  0  0  0  0  0  0  0  0999 V2000
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  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 10  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  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
 35 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
>  <Mol_ID> (626)
2638

>  <Formula> (626)
C30H31ClN4O4

>  <MolWeight> (626)
547.04454

>  <Cat> (626)
S7242

>  <Name> (626)
Erastin

>  <Synonyms> (626)
N/A

>  <Target> (626)
Ferroptosis

>  <Form> (626)
Free Base

>  <CAS> (626)
571203-78-6

>  <URL> (626)
http://www.selleckchem.com/products/erastin.html

$$$$
Bardoxolone Methyl.cdx
csChFnd80/05312116332D

 40 44  0  0  0  0  0  0  0  0999 V2000
    9.7022    7.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    8.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1271    7.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1251    5.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9136    5.2628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9095    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6960    3.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    3.8629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    3.1633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2691    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    1.7683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6308    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    3.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    3.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    3.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0598    3.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    5.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    5.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    5.2630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7007    5.9621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1310    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1310    3.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3302    5.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    7.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    1.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    4.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8140    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0205    9.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3302    6.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    2.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7007    4.5621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    6.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    0.4160    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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
  1 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
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 20 26  2  0  0  0  0
 14 27  2  0  0  0  0
 17 28  1  1  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
 33 34  3  0  0  0  0
 15 33  1  0  0  0  0
 25 35  1  0  0  0  0
  9 36  1  1  0  0  0
  8 37  1  6  0  0  0
 22 38  1  1  0  0  0
 21 39  1  1  0  0  0
 12 40  1  6  0  0  0
M  END
>  <Mol_ID> (627)
2642

>  <Formula> (627)
C32H43NO4

>  <MolWeight> (627)
505.68812

>  <Cat> (627)
S8078

>  <Name> (627)
Bardoxolone Methyl

>  <Synonyms> (627)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester

>  <Target> (627)
I¦ÊB/IKK

>  <Form> (627)
Free Base

>  <CAS> (627)
218600-53-4

>  <URL> (627)
http://www.selleckchem.com/products/bardoxolone-methyl.html

$$$$
SGI-1027.cdx
csChFnd80/05312116332D

 35 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 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
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 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
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 N   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
   15.7617    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    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
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  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  4 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
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  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
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 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
M  END
>  <Mol_ID> (628)
2644

>  <Formula> (628)
C27H23N7O

>  <MolWeight> (628)
461.51782

>  <Cat> (628)
S7276

>  <Name> (628)
SGI-1027

>  <Synonyms> (628)
DNA Methyltransferase Inhibitor II

>  <Target> (628)
DNA Methyltransferase

>  <Form> (628)
Free Base

>  <CAS> (628)
1020149-73-8

>  <URL> (628)
http://www.selleckchem.com/products/sgi-1027.html

$$$$
KPT-185.cdx
csChFnd80/05312116332D

 25 26  0  0  0  0  0  0  0  0999 V2000
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    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
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 16 18  1  0  0  0  0
 16 15  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (629)
2652

>  <Formula> (629)
C16H16F3N3O3

>  <MolWeight> (629)
355.3117496

>  <Cat> (629)
S7125

>  <Name> (629)
KPT-185

>  <Synonyms> (629)
N/A

>  <Target> (629)
CRM1

>  <Form> (629)
Free Base

>  <CAS> (629)
1333151-73-7

>  <URL> (629)
http://www.selleckchem.com/products/kpt-185.html

$$$$
KPT-276.cdx
csChFnd80/05312116332D

 29 31  0  0  0  0  0  0  0  0999 V2000
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C11H6BrCl2NO3S2

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Tasisulam (LY573636)

>  <Synonyms> (634)
LY573636

>  <Target> (634)
Caspase

>  <Form> (634)
Free Base

>  <CAS> (634)
519055-62-0

>  <URL> (634)
http://www.selleckchem.com/products/tasisulam.html

$$$$
UNC1999.cdx
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>  <Mol_ID> (635)
2719

>  <Formula> (635)
C33H43N7O2

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>  <Name> (635)
UNC1999

>  <Synonyms> (635)
N/A

>  <Target> (635)
Histone Methyltransferase

>  <Form> (635)
Free Base

>  <CAS> (635)
1431612-23-5

>  <URL> (635)
http://www.selleckchem.com/products/unc1999.html

$$$$
GSK2606414.cdx
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>  <Formula> (636)
C24H20F3N5O

>  <MolWeight> (636)
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>  <Cat> (636)
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GSK2606414

>  <Synonyms> (636)
N/A

>  <Target> (636)
PERK

>  <Form> (636)
Free Base

>  <CAS> (636)
1337531-36-8

>  <URL> (636)
http://www.selleckchem.com/products/gsk2606414.html

$$$$
JIB04 (NSC693627).cdx
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>  <Mol_ID> (637)
2721

>  <Formula> (637)
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>  <Cat> (637)
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>  <Name> (637)
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>  <Synonyms> (637)
NSC693627

>  <Target> (637)
Histone demethylases

>  <Form> (637)
Free Base

>  <CAS> (637)
199596-05-9

>  <URL> (637)
http://www.selleckchem.com/products/jib-04.html

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Mdivi-1

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Dynamin

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Free Base

>  <CAS> (638)
338967-87-6

>  <URL> (638)
http://www.selleckchem.com/products/mdivi-1.html

$$$$
MM-102.cdx
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>  <Cat> (639)
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>  <Name> (639)
MM-102

>  <Synonyms> (639)
HMTase Inhibitor IX

>  <Target> (639)
Histone Methyltransferase

>  <Form> (639)
Free Base

>  <CAS> (639)
1417329-24-8

>  <URL> (639)
http://www.selleckchem.com/products/mm-102.html

$$$$
Pacritinib (SB1518).cdx
csChFnd80/05312116332D

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>  <Mol_ID> (640)
2727

>  <Formula> (640)
C28H32N4O3

>  <MolWeight> (640)
472.57868

>  <Cat> (640)
S8057

>  <Name> (640)
Pacritinib (SB1518)

>  <Synonyms> (640)
N/A

>  <Target> (640)
JAK

>  <Form> (640)
Free Base

>  <CAS> (640)
937272-79-2

>  <URL> (640)
http://www.selleckchem.com/products/pacritinib-sb1518.html

$$$$
Sorafenib.cdx
csChFnd80/05312116332D

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>  <Name> (641)
Sorafenib

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>  <Target> (641)
Raf

>  <Form> (641)
Free Base

>  <CAS> (641)
284461-73-0

>  <URL> (641)
http://www.selleckchem.com/products/sorafenib.html

$$$$
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N/A

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NAMPT

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Free Base

>  <CAS> (642)
894187-61-2

>  <URL> (642)
http://www.selleckchem.com/products/stf-118804.html

$$$$
KPT-330.cdx
csChFnd80/05312116332D

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2737

>  <Formula> (643)
C17H11F6N7O

>  <MolWeight> (643)
443.3059592

>  <Cat> (643)
S7252

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Selinexor (KPT-330)

>  <Synonyms> (643)
N/A

>  <Target> (643)
CRM1

>  <Form> (643)
Free Base

>  <CAS> (643)
1393477-72-9

>  <URL> (643)
http://www.selleckchem.com/products/kpt-330.html

$$$$
Caffeic acid phenethyl ester(CAPE).cdx
csChFnd80/05312116332D

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>  <Mol_ID> (644)
2739

>  <Formula> (644)
C17H16O4

>  <MolWeight> (644)
284.30654

>  <Cat> (644)
S7414

>  <Name> (644)
Caffeic acid phenethyl ester(CAPE)

>  <Synonyms> (644)
CAPE, Phenylethyl Caffeate

>  <Target> (644)
NF-¦ÊB

>  <Form> (644)
Free Base

>  <CAS> (644)
104594-70-9

>  <URL> (644)
http://www.selleckchem.com/products/caffeic-acid-phenethyl-ester.html

$$$$
ASP3026   structure.cdx
csChFnd80/05312116332D

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C29H40N8O3S

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S8054

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ASP3026

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N/A

>  <Target> (645)
ALK

>  <Form> (645)
Free Base

>  <CAS> (645)
1097917-15-1

>  <URL> (645)
http://www.selleckchem.com/products/asp3026.html

$$$$
GSK2656157.cdx
csChFnd80/05312116332D

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N/A

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phosphatase

>  <Form> (650)
Free Base

>  <CAS> (650)
1164470-53-4

>  <URL> (650)
http://www.selleckchem.com/products/sal003.html

$$$$
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C13H12N4O2S2

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SKLB1002

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N/A

>  <Target> (651)
VEGFR

>  <Form> (651)
Free Base

>  <CAS> (651)
1225451-84-2

>  <URL> (651)
http://www.selleckchem.com/products/sklb1002.html

$$$$
ISRIB (trans-isomer).cdx
csChFnd80/05312116332D

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>  <Formula> (652)
C22H24Cl2N2O4

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S7400

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ISRIB (trans-isomer)

>  <Synonyms> (652)
N/A

>  <Target> (652)
PERK

>  <Form> (652)
Free Base

>  <URL> (652)
http://www.selleckchem.com/products/isrib-trans-isomer.html

$$$$
VGX-1027.cdx
csChFnd80/05312116332D

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2781

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C11H11NO3

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VGX-1027

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GIT 27

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Immunology & Inflammation related

>  <Form> (653)
Free Base

>  <CAS> (653)
6501-72-0

>  <URL> (653)
http://www.selleckchem.com/products/vgx-1027.html

$$$$
VER-49009.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (654)
2788

>  <Formula> (654)
C19H18ClN3O4

>  <MolWeight> (654)
387.81692

>  <Cat> (654)
S7458

>  <Name> (654)
VER-49009

>  <Synonyms> (654)
CCT0129397

>  <Target> (654)
HSP

>  <Form> (654)
Free Base

>  <CAS> (654)
940289-57-6

>  <URL> (654)
http://www.selleckchem.com/products/ver-49009.html

$$$$
K-Ras(G12C) inhibitor 6.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (655)
2790

>  <Formula> (655)
C17H22Cl2N2O3S

>  <MolWeight> (655)
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>  <Cat> (655)
S7333

>  <Name> (655)
K-Ras(G12C) inhibitor 6

>  <Synonyms> (655)
N/A

>  <Target> (655)
Rho

>  <Form> (655)
Free Base

>  <CAS> (655)
No

>  <URL> (655)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-6.html

$$$$
LB 42708.cdx
csChFnd80/05312116332D

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873436-91-0

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104987-12-4

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PFK15

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Others

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Free Base

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4382-63-2

>  <URL> (664)
http://www.selleckchem.com/products/pfk15.html

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PI3K

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Free Base

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1276110-06-5

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http://www.selleckchem.com/products/hs-173.html

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197855-65-5

>  <URL> (667)
http://www.selleckchem.com/products/z-fa-fmk.html

$$$$
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csChFnd80/05312116332D

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2816

>  <Formula> (668)
C22H26FN3O2

>  <MolWeight> (668)
383.4591432

>  <Cat> (668)
S7215

>  <Name> (668)
Losmapimod

>  <Synonyms> (668)
GW856553X, GW856553, GSK-AHAB

>  <Target> (668)
p38 MAPK

>  <Form> (668)
Free Base

>  <CAS> (668)
585543-15-3

>  <URL> (668)
http://www.selleckchem.com/products/losmapimod.html

$$$$
YH239-EE.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (669)
2817

>  <Formula> (669)
C25H27Cl2N3O4

>  <MolWeight> (669)
504.40558

>  <Cat> (669)
S7489

>  <Name> (669)
YH239-EE

>  <Synonyms> (669)
N/A

>  <Target> (669)
Mdm2

>  <Form> (669)
Free Base

>  <CAS> (669)
1364488-67-4

>  <URL> (669)
http://www.selleckchem.com/products/yh239-ee.html

$$$$
VER-50589.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (670)
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>  <Formula> (670)
C19H17ClN2O5

>  <MolWeight> (670)
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>  <Cat> (670)
S7459

>  <Name> (670)
VER-50589

>  <Synonyms> (670)
N/A

>  <Target> (670)
HSP (e.g. HSP90)

>  <Form> (670)
Free Base

>  <CAS> (670)
747413-08-7

>  <URL> (670)
http://www.selleckchem.com/products/ver-50589.html

$$$$
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>  <Mol_ID> (671)
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>  <MolWeight> (671)
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>  <Name> (671)
PF-543

>  <Synonyms> (671)
N/A

>  <Target> (671)
S1P Receptor

>  <Form> (671)
Free Base

>  <CAS> (671)
1415562-82-1

>  <URL> (671)
http://www.selleckchem.com/products/pf-543.html

$$$$
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C21H21N3O2S

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AZD1208

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Pim

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Free Base

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1204144-28-4

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http://www.selleckchem.com/products/azd-1208.html

$$$$
INH1.cdx
csChFnd80/05312116332D

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INH1

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N/A

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Microtubule Associated

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Free Base

>  <CAS> (673)
313553-47-8

>  <URL> (673)
http://www.selleckchem.com/products/inh1.html

$$$$
CX-6258 HCl .cdx
csChFnd80/05312116332D

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>  <Mol_ID> (674)
2830

>  <Formula> (674)
C26H25Cl2N3O3

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S7041

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CX-6258 HCl

>  <Synonyms> (674)
N/A

>  <Target> (674)
Pim

>  <Form> (674)
Hydrochloride

>  <CAS> (674)
1353859-00-3

>  <URL> (674)
http://www.selleckchem.com/products/CX-6258.html

$$$$
LDC000067.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (675)
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C18H18N4O3S

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LDC000067

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LDC067

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CDK

>  <Form> (675)
Free Base

>  <CAS> (675)
1073485-20-7

>  <URL> (675)
http://www.selleckchem.com/products/ldc000067.html

$$$$
INH6.cdx
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ERK

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Free Base

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865362-74-9

>  <URL> (681)
http://www.selleckchem.com/products/fr180204.html

$$$$
MG149.cdx
csChFnd80/05312116332D

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Histone Acetyltransferase

>  <Form> (682)
Free Base

>  <CAS> (682)
1243583-85-8

>  <URL> (682)
http://www.selleckchem.com/products/mg149.html

$$$$
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C28H30F2N2O2

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HO-3867

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STAT

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Free Base

>  <CAS> (683)
1172133-28-6

>  <URL> (683)
http://www.selleckchem.com/products/ho-3867.html

$$$$
PD173955 .cdx
csChFnd80/05312116332D

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Bcr-Abl

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Free Base

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260415-63-2

>  <URL> (684)
http://www.selleckchem.com/products/pd173955.html

$$$$
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>  <Cat> (685)
S7548

>  <Name> (685)
Rilmenidine Phosphate

>  <Synonyms> (685)
N/A

>  <Target> (685)
Others

>  <Form> (685)
Phosphate

>  <CAS> (685)
85409-38-7

>  <URL> (685)
http://www.selleckchem.com/products/rilmenidine-phosphate.html

$$$$
BAY 87-2243.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (686)
2861

>  <Formula> (686)
C26H26F3N7O2

>  <MolWeight> (686)
525.5255496

>  <Cat> (686)
S7309

>  <Name> (686)
BAY 87-2243

>  <Synonyms> (686)
N/A

>  <Target> (686)
HIF

>  <Form> (686)
Free Base

>  <CAS> (686)
1227158-85-1

>  <URL> (686)
http://www.selleckchem.com/products/bay-87-2243.html

$$$$
K-Ras(G12C) inhibitor 9.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (687)
2863

>  <Formula> (687)
C16H21ClIN3O4S

>  <MolWeight> (687)
513.77811

>  <Cat> (687)
S7332

>  <Name> (687)
K-Ras(G12C) inhibitor 9

>  <Synonyms> (687)
N/A

>  <Target> (687)
Rho

>  <Form> (687)
Free Base

>  <CAS> (687)
1469337-91-4

>  <URL> (687)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor9.html

$$$$
Zotarolimus.cdx
csChFnd80/05312116332D

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 63 64  1  0  0  0  0
M  END
>  <Mol_ID> (688)
2866

>  <Formula> (688)
C52H79N5O12

>  <MolWeight> (688)
966.20996

>  <Cat> (688)
S7091

>  <Name> (688)
Zotarolimus (ABT-578)

>  <Synonyms> (688)
N/A

>  <Target> (688)
mTOR

>  <Form> (688)
Free Base

>  <CAS> (688)
221877-54-9

>  <URL> (688)
http://www.selleckchem.com/products/zotarolimus-abt-578.html

$$$$
deltarasin.cdx
csChFnd80/05312116332D

 46 53  0  0  0  0  0  0  0  0999 V2000
   17.0280    2.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7392    3.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4084    3.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3664    3.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6552    1.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5989    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0331    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0975    2.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2936    1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7795    5.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6818    6.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    5.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6769    4.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9704    3.1873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4028    1.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4388    0.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2809    4.4057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9894    5.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8770    4.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1925    5.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0813    6.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3825    8.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9833    8.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2813    6.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    5.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4250    4.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7527    4.5016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840    8.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935    9.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7837   10.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932   11.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5124   11.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221   10.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127    8.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    4.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    4.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 13 14  2  0  0  0  0
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 21  5  1  0  0  0  0
 20  8  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
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 25 14  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 23  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 33 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 34  1  0  0  0  0
M  END
>  <Mol_ID> (689)
2874

>  <Formula> (689)
C40H37N5O

>  <MolWeight> (689)
603.75468

>  <Cat> (689)
S7224

>  <Name> (689)
Deltarasin

>  <Synonyms> (689)
N/A

>  <Target> (689)
PDE

>  <Form> (689)
Free Base

>  <CAS> (689)
1440898-61-2

>  <URL> (689)
http://www.selleckchem.com/products/deltarasin.html

$$$$
Amifostine .cdx
csChFnd80/05312116332D

 15 11  0  0  0  0  0  0  0  0999 V2000
    9.7763    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7477    1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1065    0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0779    1.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4367    1.3418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4082    2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7669    2.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7384    3.0207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0972    2.6835    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.4344    4.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7599    1.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4559    2.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   11.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    1.9572    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  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (690)
2876

>  <Formula> (690)
C5H21N2O6PS

>  <MolWeight> (690)
268.268801

>  <Cat> (690)
S4298

>  <Name> (690)
Amifostine

>  <Synonyms> (690)
N/A

>  <Target> (690)
Others

>  <Form> (690)
Trihydrate

>  <CAS> (690)
112901-68-5

>  <URL> (690)
http://www.selleckchem.com/products/amifostine.html

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/05312116332D

 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
    2.4249    6.3000    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
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    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16  8  1  1  0  0  0
 16 17  1  0  0  0  0
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 25 20  1  0  0  0  0
 18 26  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (691)
2877

>  <Formula> (691)
C20H18FN5O2

>  <MolWeight> (691)
379.3876232

>  <Cat> (691)
S7097

>  <Name> (691)
HSP990 (NVP-HSP990)

>  <Synonyms> (691)
N/A

>  <Target> (691)
HSP (e.g. HSP90)

>  <Form> (691)
Free Base

>  <CAS> (691)
934343-74-5

>  <URL> (691)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

$$$$
6H05.cdx
csChFnd80/05312116332D

 36 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.3193    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   20.6114    4.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    5.3193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8238    6.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 10 22  2  0  0  0  0
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 30 31  1  0  0  0  0
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 30 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (692)
2883

>  <Formula> (692)
C22H31ClF3N3O4S3

>  <MolWeight> (692)
590.1424496

>  <Cat> (692)
S7330

>  <Name> (692)
6H05

>  <Synonyms> (692)
N/A

>  <Target> (692)
Rho

>  <Form> (692)
Free Base

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No

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http://www.selleckchem.com/products/6h05.html

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Free Base

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1034616-18-6

>  <URL> (693)
http://www.selleckchem.com/products/nms-p937-nms1286937.html

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>  <Form> (694)
Free Base

>  <CAS> (694)
1228108-65-3

>  <URL> (694)
http://www.selleckchem.com/products/sabutoclax.html

$$$$
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 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 41  1  0  0  0  0
M  END
>  <Mol_ID> (695)
2892

>  <Formula> (695)
C31H42FN3O12

>  <MolWeight> (695)
667.6764832

>  <Cat> (695)
S7312

>  <Name> (695)
Z-DEVD-FMK

>  <Synonyms> (695)
Caspase-3 Inhibitor

>  <Target> (695)
Caspase

>  <Form> (695)
Free Base

>  <CAS> (695)
210344-95-9

>  <URL> (695)
http://www.selleckchem.com/products/z-devd-fmk.html

$$$$
LCL161.cdx
csChFnd80/05312116332D

 35 38  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 26 29  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  1  1  0  0  0
M  END
>  <Mol_ID> (696)
2896

>  <Formula> (696)
C26H33FN4O3S

>  <MolWeight> (696)
500.6286232

>  <Cat> (696)
S7009

>  <Name> (696)
LCL161

>  <Synonyms> (696)
N/A

>  <Target> (696)
IAP

>  <Form> (696)
Free Base

>  <CAS> (696)
1005342-46-0

>  <URL> (696)
http://www.selleckchem.com/products/lcl161.html

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/05312116332D

 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
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    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
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    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
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   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> (697)
2897

>  <Formula> (697)
C15H17ClIN3O3

>  <MolWeight> (697)
449.67125

>  <Cat> (697)
S7331

>  <Name> (697)
K-Ras(G12C) inhibitor 12

>  <Synonyms> (697)
N/A

>  <Target> (697)
Rho

>  <Form> (697)
Free Base

>  <CAS> (697)
1469337-95-8

>  <URL> (697)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-12.html

$$$$
AGK 2.cdx
csChFnd80/05312116332D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.8229    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    3.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5828    1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3426    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6965    4.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5427    4.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9382    4.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6294    6.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9205    7.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    7.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  3  4  3  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
  1 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 22 18  1  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (698)
2899

>  <Formula> (698)
C23H13Cl2N3O2

>  <MolWeight> (698)
434.27422

>  <Cat> (698)
S7577

>  <Name> (698)
AGK2

>  <Synonyms> (698)
N/A

>  <Target> (698)
Sirtuin

>  <Form> (698)
Free Base

>  <CAS> (698)
304896-28-4

>  <URL> (698)
http://www.selleckchem.com/products/agk2.html

$$$$
MG 101.cdx
csChFnd80/05312116332D

 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
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    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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 10 11  1  0  0  0  0
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  4 14  1  1  0  0  0
  5 15  2  0  0  0  0
  7 16  1  6  0  0  0
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 14 20  1  0  0  0  0
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  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> (699)
2904

>  <Formula> (699)
C20H37N3O4

>  <MolWeight> (699)
383.52548

>  <Cat> (699)
S7386

>  <Name> (699)
MG-101 (ALLN)

>  <Synonyms> (699)
Calpain inhibitor-1

>  <Target> (699)
Cysteine Protease

>  <Form> (699)
Oxalate

>  <CAS> (699)
110044-82-1

>  <URL> (699)
http://www.selleckchem.com/products/mg-101-alln.html

$$$$
UMI-77 .cdx
csChFnd80/05312116332D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (700)
2908

>  <Formula> (700)
C18H14BrNO5S2

>  <MolWeight> (700)
468.34146

>  <Cat> (700)
S7531

>  <Name> (700)
UMI-77

>  <Synonyms> (700)
N/A

>  <Target> (700)
Bcl-2

>  <Form> (700)
Free Base

>  <CAS> (700)
518303-20-3

>  <URL> (700)
http://www.selleckchem.com/products/umi-77.html

$$$$
MI-3.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (701)
2910

>  <Formula> (701)
C18H25N5S2

>  <MolWeight> (701)
375.5546

>  <Cat> (701)
S7619

>  <Name> (701)
MI-3 (Menin-MLL Inhibitor)

>  <Synonyms> (701)
N/A

>  <Target> (701)
Histone Methyltransferase

>  <Form> (701)
Free Base

>  <CAS> (701)
1271738-59-0

>  <URL> (701)
http://www.selleckchem.com/products/mi-3-menin-mll-inhibitor.html

$$$$
G-749.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (702)
2914

>  <Formula> (702)
C25H25BrN6O2

>  <MolWeight> (702)
521.409

>  <Cat> (702)
S7545

>  <Name> (702)
G-749

>  <Synonyms> (702)
N/A

>  <Target> (702)
FLT3

>  <Form> (702)
Free Base

>  <CAS> (702)
1457983-28-6

>  <URL> (702)
http://www.selleckchem.com/products/g-749.html

$$$$
LM-3146 BAY 11-7085.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (703)
2924

>  <Formula> (703)
C13H15NO2S

>  <MolWeight> (703)
249.3287

>  <Cat> (703)
S7352

>  <Name> (703)
Bay 11-7085

>  <Synonyms> (703)
Bay 11-7083

>  <Target> (703)
I¦ÊB/IKK

>  <Form> (703)
Free Base

>  <CAS> (703)
196309-76-9

>  <URL> (703)
http://www.selleckchem.com/products/bay-11-7085.html

$$$$
JNK Inhibitor IX.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (704)
2925

>  <Formula> (704)
C20H16N2OS

>  <MolWeight> (704)
332.41884

>  <Cat> (704)
S7508

>  <Name> (704)
JNK inhibitor IX

>  <Synonyms> (704)
TCS JNK 5a

>  <Target> (704)
JNK

>  <Form> (704)
Free Base

>  <CAS> (704)
312917-14-9

>  <URL> (704)
http://www.selleckchem.com/products/jnk-inhibitor-ix.html

$$$$
Nutlin-3b.cdx
csChFnd80/05312116332D

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Nutlin-3b

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Mdm2

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Free Base

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675576-97-3

>  <URL> (705)
http://www.selleckchem.com/products/nutlin-3b.html

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Cerdulatinib (PRT-062070).cdx
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JAK

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>  <CAS> (706)
1369761-01-2

>  <URL> (706)
http://www.selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

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>  <Synonyms> (707)
N/A

>  <Target> (707)
Others

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Free Base

>  <CAS> (707)
521937-07-5

>  <URL> (707)
http://www.selleckchem.com/products/cid755673.html

$$$$
RG7388.cdx
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>  <Cat> (708)
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>  <Name> (708)
Idasanutlin (RG-7388)

>  <Synonyms> (708)
N/A

>  <Target> (708)
Mdm2

>  <Form> (708)
Free Base

>  <CAS> (708)
1229705-06-9

>  <URL> (708)
http://www.selleckchem.com/products/idasanutlin-rg-7388.html

$$$$
MI-2 (Menin-MLL inhibitor).cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (709)
2935

>  <Formula> (709)
C18H25N5S2

>  <MolWeight> (709)
375.5546

>  <Cat> (709)
S7618

>  <Name> (709)
MI-2 (Menin-MLL inhibitor)

>  <Synonyms> (709)
N/A

>  <Target> (709)
Histone Methyltransferase

>  <Form> (709)
Free Base

>  <CAS> (709)
1271738-62-5

>  <URL> (709)
http://www.selleckchem.com/products/mi-2-menin-mll-inhibitor.html

$$$$
3469-LCZ696.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (710)
2936

>  <Formula> (710)
C48H58N6Na3O8R+3

>  <MolWeight> (710)
915.97883

>  <Cat> (710)
S7678

>  <Name> (710)
LCZ696

>  <Synonyms> (710)
N/A

>  <Target> (710)
RAAS

>  <Form> (710)
Sodium salt hydrate

>  <CAS> (710)
936623-90-4

>  <URL> (710)
http://www.selleckchem.com/products/lcz696.html

$$$$
PF-06463922.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (711)
2937

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N/A

>  <Target> (711)
ALK

>  <Form> (711)
Free Base

>  <CAS> (711)
1454846-35-5

>  <URL> (711)
http://www.selleckchem.com/products/pf-06463922.html

$$$$
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JNK

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Free Base

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no

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http://www.selleckchem.com/products/dtp3.html

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N/A

>  <Target> (713)
Histone Demethylase

>  <Form> (713)
Free Base

>  <CAS> (713)
1423715-09-6

>  <URL> (713)
http://www.selleckchem.com/products/sp2509.html

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GSK1324726A (I-BET726)

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N/A

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Epigenetic Reader Domain

>  <Form> (714)
Free Base

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1300031-52-0

>  <URL> (714)
http://www.selleckchem.com/products/gsk1324726a-i-bet726.html

$$$$
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>  <Mol_ID> (715)
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>  <Target> (715)
Histone Methyltransferase

>  <Form> (715)
Free Base

>  <CAS> (715)
1418308-27-6

>  <URL> (715)
http://www.selleckchem.com/products/ei1.html

$$$$
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>  <Mol_ID> (716)
2947

>  <Formula> (716)
C22H21N3O3S

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S7686

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ML141

>  <Synonyms> (716)
CID-2950007

>  <Target> (716)
Rho

>  <Form> (716)
Free Base

>  <CAS> (716)
71203-35-5

>  <URL> (716)
http://www.selleckchem.com/products/ml141.html

$$$$
PX-478 2HCl.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (717)
2949

>  <Formula> (717)
C13H20Cl4N2O3

>  <MolWeight> (717)
394.1215

>  <Cat> (717)
S7612

>  <Name> (717)
PX-478 2HCl

>  <Synonyms> (717)
N/A

>  <Target> (717)
HIF

>  <Form> (717)
Dihydrochlorid

>  <CAS> (717)
685898-44-6

>  <URL> (717)
http://www.selleckchem.com/products/px-478-2hcl.html

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/05312116332D

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>  <Mol_ID> (718)
2950

>  <Formula> (718)
C22H22O8

>  <MolWeight> (718)
414.40528

>  <Cat> (718)
S7668

>  <Name> (718)
Picropodophyllin (PPP)

>  <Synonyms> (718)
AXL1717

>  <Target> (718)
IGF-1R

>  <Form> (718)
Free Base

>  <CAS> (718)
477-47-4

>  <URL> (718)
http://www.selleckchem.com/products/picropodophyllin-ppp.html

$$$$
YK-4-279.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (719)
2951

>  <Formula> (719)
C17H13Cl2NO4

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366.19542

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S7679

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YK-4-279

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N/A

>  <Target> (719)
DNA/RNA Synthesis

>  <Form> (719)
Free Base

>  <CAS> (719)
1037184-44-3

>  <URL> (719)
http://www.selleckchem.com/products/yk-4-279.html

$$$$
SU 9516.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (720)
2954

>  <Formula> (720)
C13H11N3O2

>  <MolWeight> (720)
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>  <Cat> (720)
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>  <Name> (720)
SU9516

>  <Synonyms> (720)
N/A

>  <Target> (720)
CDK

>  <Form> (720)
Free Base

>  <CAS> (720)
377090-84-1

>  <URL> (720)
http://www.selleckchem.com/products/su9516.html

$$$$
Piperlongumine.cdx
csChFnd80/05312116332D

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20069-09-4

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

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1061353-68-1

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http://www.selleckchem.com/products/pnd-1186-vs-4718.html

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

$$$$
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1092364-38-9

>  <URL> (724)
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2969

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C23H21N5O3S

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4SC-202

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N/A

>  <Target> (725)
HDAC

>  <Form> (725)
Free Base

>  <CAS> (725)
910462-43-0

>  <URL> (725)
http://www.selleckchem.com/products/4sc-202.html

$$$$
SecinH3.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (726)
2971

>  <Formula> (726)
C24H20N4O4S

>  <MolWeight> (726)
460.505

>  <Cat> (726)
S7685

>  <Name> (726)
SecinH3

>  <Synonyms> (726)
N/A

>  <Target> (726)
Others

>  <Form> (726)
Free Base

>  <CAS> (726)
853625-60-2

>  <URL> (726)
http://www.selleckchem.com/products/secinh3.html

$$$$
FTI 277 HCl.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (727)
2976

>  <Formula> (727)
C22H30ClN3O3S2

>  <MolWeight> (727)
484.0749

>  <Cat> (727)
S7465

>  <Name> (727)
FTI 277 HCl

>  <Synonyms> (727)
N/A

>  <Target> (727)
Transferase

>  <Form> (727)
hydrochloride salt

>  <CAS> (727)
180977-34-8

>  <URL> (727)
http://www.selleckchem.com/products/fti-277-hcl.html

$$$$
GKT137831.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (728)
2977

>  <Formula> (728)
C21H19ClN4O2

>  <MolWeight> (728)
394.85416

>  <Cat> (728)
S7171

>  <Name> (728)
GKT137831

>  <Synonyms> (728)
N/A

>  <Target> (728)
NADPH oxidase

>  <Form> (728)
Free Base

>  <CAS> (728)
1218942-37-0

>  <URL> (728)
http://www.selleckchem.com/products/gkt137831.html

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (729)
2978

>  <Formula> (729)
C24H28Cl2N2O4

>  <MolWeight> (729)
479.39612

>  <Cat> (729)
S7720

>  <Name> (729)
SBE 13 HCl

>  <Synonyms> (729)
N/A

>  <Target> (729)
PLK

>  <Form> (729)
Hydrochloride

>  <CAS> (729)
1052532-15-6

>  <URL> (729)
http://www.selleckchem.com/products/sbe-13-hcl.html

$$$$
Salirasib.cdx
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M  CFW  17 B_NG_STER 1
M  END
>  <Mol_ID> (730)
2980

>  <Formula> (730)
C22H30O2S

>  <MolWeight> (730)
358.5374

>  <Cat> (730)
S7684

>  <Name> (730)
Salirasib

>  <Synonyms> (730)
N/A

>  <Target> (730)
Rho

>  <Form> (730)
Free Base

>  <CAS> (730)
162520-00-5

>  <URL> (730)
http://www.selleckchem.com/products/salirasib.html

$$$$
Calpeptin.cdx
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>  <Mol_ID> (731)
2992

>  <Formula> (731)
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>  <MolWeight> (731)
362.4632

>  <Cat> (731)
S7396

>  <Name> (731)
Calpeptin

>  <Synonyms> (731)
N/A

>  <Target> (731)
Cysteine Protease

>  <Form> (731)
Free Base

>  <CAS> (731)
117591-20-5

>  <URL> (731)
http://www.selleckchem.com/products/calpeptin.html

$$$$
BQU57.cdx
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>  <Mol_ID> (732)
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>  <Formula> (732)
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>  <MolWeight> (732)
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>  <Cat> (732)
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>  <Name> (732)
BQU57

>  <Synonyms> (732)
N/A

>  <Target> (732)
Rho

>  <Form> (732)
Free Base

>  <CAS> (732)
1637739-82-2

>  <URL> (732)
http://www.selleckchem.com/products/bqu57.html

$$$$
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M  END
>  <Mol_ID> (733)
3002

>  <Formula> (733)
C43H59NO17

>  <MolWeight> (733)
861.92506

>  <Cat> (733)
S7787

>  <Name> (733)
Docetaxel Trihydrate

>  <Synonyms> (733)
RP56976 (NSC 628503) Trihydrate

>  <Target> (733)
Microtubule Associated

>  <Form> (733)
Trihydrate

>  <CAS> (733)
148408-66-6

>  <URL> (733)
http://www.selleckchem.com/products/docetaxel-trihydrate.html

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/05312116332D

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A   34
5/2H2O
M  END
>  <Mol_ID> (734)
3003

>  <Formula> (734)
C20H19N5Na2O6R

>  <MolWeight> (734)
471.3743

>  <Cat> (734)
S7785

>  <Name> (734)
Pemetrexed Disodium Hydrate

>  <Synonyms> (734)
LY-231514 Disodium Hydrate

>  <Target> (734)
DHFR

>  <Form> (734)
Disodium Hydrate

>  <CAS> (734)
357166-30-4

>  <URL> (734)
http://www.selleckchem.com/products/pemetrexed-disodium-hydrate.html

$$$$
LM-3573.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (735)
3006

>  <Formula> (735)
C22H28ClN7O3S

>  <MolWeight> (735)
506.02082

>  <Cat> (735)
S7782

>  <Name> (735)
Dasatinib Monohydrate

>  <Synonyms> (735)
BMS-354825 Monohydrate

>  <Target> (735)
Src

>  <Form> (735)
Monohydrate

>  <CAS> (735)
863127-77-9

>  <URL> (735)
http://www.selleckchem.com/products/dasatinib-monohydrate.html

$$$$
LM-3572.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (736)
3007

>  <Formula> (736)
C22H27FN4O2

>  <MolWeight> (736)
398.4737832

>  <Cat> (736)
S7781

>  <Name> (736)
Sunitinib

>  <Synonyms> (736)
SU11248

>  <Target> (736)
PDGFR

>  <Form> (736)
Free Base

>  <CAS> (736)
557795-19-4

>  <URL> (736)
http://www.selleckchem.com/products/sunitinib.html

$$$$
S-crizotinib.cdx
csChFnd80/05312116332D

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1303607-60-4

>  <URL> (738)
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M  END
>  <Mol_ID> (741)
3025

>  <Formula> (741)
C24H32Cl4N6OS

>  <MolWeight> (741)
594.42748

>  <Cat> (741)
S7697

>  <Name> (741)
LY2409881

>  <Synonyms> (741)
N/A

>  <Target> (741)
I¦ÊB/IKK

>  <Form> (741)
Trihydrochloride

>  <CAS> (741)
946518-60-1

>  <URL> (741)
http://www.selleckchem.com/products/ly2409881.html

$$$$
BV-6.cdx
csChFnd80/05312116332D

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A   89
?xCF3COOH?
M  CFW   7 BOND_GSTEREO 4
M  CFW  51 BOND_GSTEREO 4
M  END
>  <Mol_ID> (742)
3026

>  <Formula> (742)
C70H96N10O8R

>  <MolWeight> (742)
1205.57344

>  <Cat> (742)
S7597

>  <Name> (742)
BV-6

>  <Synonyms> (742)
N/A

>  <Target> (742)
IAP

>  <Form> (742)
Free Base

>  <CAS> (742)
1001600-56-1

>  <URL> (742)
http://www.selleckchem.com/products/bv-6.html

$$$$
Purvalanol A.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (743)
3032

>  <Formula> (743)
C19H25ClN6O

>  <MolWeight> (743)
388.8944

>  <Cat> (743)
S7793

>  <Name> (743)
Purvalanol A

>  <Synonyms> (743)
N/A

>  <Target> (743)
CDK

>  <Form> (743)
Free Base

>  <CAS> (743)
212844-53-6

>  <URL> (743)
http://www.selleckchem.com/products/purvalanol-a.html

$$$$
Anisomycin.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (744)
3036

>  <Formula> (744)
C14H19NO4

>  <MolWeight> (744)
265.30496

>  <Cat> (744)
S7409

>  <Name> (744)
Anisomycin

>  <Synonyms> (744)
Flagecidin 

>  <Target> (744)
JNK

>  <Form> (744)
Free Base

>  <CAS> (744)
22862-76-6

>  <URL> (744)
http://www.selleckchem.com/products/anisomycin.html

$$$$
D 4476.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (745)
3043

>  <Formula> (745)
C23H18N4O3

>  <MolWeight> (745)
398.41402

>  <Cat> (745)
S7642

>  <Name> (745)
D 4476

>  <Synonyms> (745)
N/A

>  <Target> (745)
Others

>  <Form> (745)
Free Base

>  <CAS> (745)
301836-43-1

>  <URL> (745)
http://www.selleckchem.com/products/d-4476.html

$$$$
AT7519 HCl.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (746)
3046

>  <Formula> (746)
C16H18Cl3N5O2

>  <MolWeight> (746)
418.70542

>  <Cat> (746)
S7808

>  <Name> (746)
AT7519 HCl

>  <Synonyms> (746)
N/A

>  <Target> (746)
CDK

>  <Form> (746)
Hydrochloride

>  <CAS> (746)
902135-91-5

>  <URL> (746)
http://www.selleckchem.com/products/at7519-hcl.html

$$$$
Pyridostatin.cdx
csChFnd80/05312116332D

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trifluoroacetat

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1085412-37-8

>  <URL> (747)
http://www.selleckchem.com/products/pyridostatin-trifluoroacetate-salt.html

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HDAC

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926259-99-6

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http://www.selleckchem.com/products/bg45.html

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CSF-1R

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1029044-16-3

>  <URL> (749)
http://www.selleckchem.com/products/pexidartinib-plx3397.html

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>  <Name> (750)
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934660-93-2

>  <URL> (750)
http://www.selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

$$$$
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Cilengitide trifluoroacetate

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Integrin

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Trifluoroacetat

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http://www.selleckchem.com/products/cilengitide-emd-121974-nsc-707544.html

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Mdm2

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939981-39-2

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http://www.selleckchem.com/products/rg-7112.html

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Autophagy

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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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N/A

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AMPK

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Free Base

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1346607-05-3

>  <URL> (756)
http://www.selleckchem.com/products/gsk621.html

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ORY-1001 (RG-6016) 2HCl

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N/A

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Histone Demethylase

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Dihydrochloride

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1431326-61-2

>  <URL> (757)
http://www.selleckchem.com/products/ory-1001-rg-6016.html

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NAMPT

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200484-11-3

>  <URL> (758)
http://www.selleckchem.com/products/gmx1778-chs828.html

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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (759)
3091

>  <Formula> (759)
C21H27ClO5

>  <MolWeight> (759)
394.88908

>  <Cat> (759)
S7955

>  <Name> (759)
EPI-001

>  <Synonyms> (759)
N/A

>  <Target> (759)
Androgen Receptor

>  <Form> (759)
Free Base

>  <CAS> (759)
227947-06-0

>  <URL> (759)
http://www.selleckchem.com/products/epi-001.html

$$$$
Resiquimod.cdx
csChFnd80/05312116332D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4014    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2034    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7076    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1402    1.0404    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (760)
3101

>  <Formula> (760)
C17H22N4O2

>  <MolWeight> (760)
314.38218

>  <Cat> (760)
S8133

>  <Name> (760)
Resiquimod

>  <Synonyms> (760)
R-848

>  <Target> (760)
TLR

>  <Form> (760)
Free Base

>  <CAS> (760)
144875-48-9

>  <URL> (760)
http://www.selleckchem.com/products/resiquimod.html

$$$$
Mitomycin C.cdx
csChFnd80/05312116332D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2667    7.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1232    0.9674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1232    2.3674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3356    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6146    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0069    3.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 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
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
 20 22  1  1  0  0  0
 21 22  1  1  0  0  0
 12 23  1  6  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (761)
3103

>  <Formula> (761)
C15H18N4O5

>  <MolWeight> (761)
334.32722

>  <Cat> (761)
S8146

>  <Name> (761)
Mitomycin C

>  <Synonyms> (761)
N/A
N/A
N/A

>  <Target> (761)
DNA/RNA Synthesis

>  <Form> (761)
Free Base

>  <CAS> (761)
18451

>  <URL> (761)
http://www.selleckchem.com/products/mitomycin-c.html

$$$$
PS-1145.cdx
csChFnd80/05312116332D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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 N   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
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1783    6.3253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
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 22 18  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
>  <Mol_ID> (762)
3104

>  <Formula> (762)
C17H11ClN4O

>  <MolWeight> (762)
322.74844

>  <Cat> (762)
S7691

>  <Name> (762)
PS-1145

>  <Synonyms> (762)
N/A

>  <Target> (762)
I¦ÊB/IKK

>  <Form> (762)
Free base

>  <CAS> (762)
431898-65-6

>  <URL> (762)
http://www.selleckchem.com/products/ps-1145.html

$$$$
NVP-TNKS656.cdx
csChFnd80/05312116332D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    3.6373    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5450    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1781    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7532    3.4927    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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 30 31  1  0  0  0  0
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 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (763)
3105

>  <Formula> (763)
C27H34N4O5

>  <MolWeight> (763)
494.58266

>  <Cat> (763)
S7238

>  <Name> (763)
NVP-TNKS656

>  <Synonyms> (763)
N/A

>  <Target> (763)
PARP

>  <Form> (763)
Free Base

>  <CAS> (763)
1419949-20-4

>  <URL> (763)
http://www.selleckchem.com/products/nvp-tnks656.html

$$$$
Radotinib (IY-5511).cdx
csChFnd80/05312116332D

 39 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (764)
3109

>  <Formula> (764)
C27H21F3N8O

>  <MolWeight> (764)
530.5038496

>  <Cat> (764)
S8134

>  <Name> (764)
Radotinib

>  <Synonyms> (764)
IY-5511

>  <Target> (764)
Bcr-Abl

>  <Form> (764)
Free Base

>  <CAS> (764)
926037-48-1

>  <URL> (764)
http://www.selleckchem.com/products/radotinib.html

$$$$
NSC59984.cdx
csChFnd80/05312116332D

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C12H15N3O4

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NSC59984

>  <Synonyms> (765)
N/A

>  <Target> (765)
p53

>  <Form> (765)
Free Base

>  <CAS> (765)
803647-40-7

>  <URL> (765)
http://www.selleckchem.com/products/nsc59984.html

$$$$
Cucurbitacin B.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (766)
3117

>  <Formula> (766)
C32H46O8

>  <MolWeight> (766)
558.70284

>  <Cat> (766)
S8165

>  <Name> (766)
Cucurbitacin B

>  <Synonyms> (766)
N/A

>  <Target> (766)
Microtubule Associated

>  <Form> (766)
Free Base

>  <CAS> (766)
6199-67-3

>  <URL> (766)
http://www.selleckchem.com/products/cucurbitacin-b.html

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/05312116332D

 32 32  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (767)
3118

>  <Formula> (767)
C21H28FN3O7

>  <MolWeight> (767)
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>  <Cat> (767)
S8102

>  <Name> (767)
Z-VAD(OH)-FMK

>  <Synonyms> (767)
N/A

>  <Target> (767)
Caspase

>  <Form> (767)
Free Base

>  <CAS> (767)
161401-82-7

>  <URL> (767)
http://www.selleckchem.com/products/z-vad(oh)-fmk.html

$$$$
Q-VD-OPh.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (768)
3126

>  <Formula> (768)
C26H25F2N3O6

>  <MolWeight> (768)
513.4900064

>  <Cat> (768)
S7311

>  <Name> (768)
Q-VD-Oph

>  <Synonyms> (768)
N/A

>  <Target> (768)
Caspase

>  <Form> (768)
Free Base

>  <CAS> (768)
1135695-98-5

>  <URL> (768)
http://www.selleckchem.com/products/q-vd-oph.html

$$$$
STA-21.cdx
csChFnd80/05312116332D

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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (769)
3127

>  <Formula> (769)
C19H14O4

>  <MolWeight> (769)
306.31206

>  <Cat> (769)
S7951

>  <Name> (769)
STA-21

>  <Synonyms> (769)
N/A

>  <Target> (769)
STAT

>  <Form> (769)
Free Base

>  <CAS> (769)
111540-00-2

>  <URL> (769)
http://www.selleckchem.com/products/sta-21.html

$$$$
CC-223.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (770)
3131

>  <Formula> (770)
C21H27N5O3

>  <MolWeight> (770)
397.47078

>  <Cat> (770)
S7886

>  <Name> (770)
CC-223

>  <Synonyms> (770)
N/A

>  <Target> (770)
mTOR

>  <Form> (770)
Free Base

>  <CAS> (770)
1228013-30-6

>  <URL> (770)
http://www.selleckchem.com/products/cc-223.html

$$$$
PD-1PD-L1 inhibitor 1.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (771)
3136

>  <Formula> (771)
C29H33NO5

>  <MolWeight> (771)
475.57602

>  <Cat> (771)
S7911

>  <Name> (771)
PD-1/PD-L1 inhibitor 1

>  <Synonyms> (771)
N/A

>  <Target> (771)
PD-1/PD-L1

>  <Form> (771)
Free Base

>  <CAS> (771)
1675201-83-8

>  <URL> (771)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-1.html

$$$$
LJH685.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (775)
3154

>  <Formula> (775)
C78H106N18O9

>  <MolWeight> (775)
1439.79144

>  <Cat> (775)
S8199

>  <Name> (775)
LTX-315

>  <Synonyms> (775)
Oncopore

>  <Target> (775)
Others

>  <Form> (775)
Free Base

>  <CAS> (775)
1345407-05-7

>  <URL> (775)
http://www.selleckchem.com/products/ltx-315.html

$$$$
HLCL-61.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (776)
3160

>  <Formula> (776)
C23H25ClN2O

>  <MolWeight> (776)
380.9104

>  <Cat> (776)
S8209

>  <Name> (776)
HLCL-61 hydrochloride

>  <Synonyms> (776)
HLCL61

>  <Target> (776)
Histone Methyltransferase

>  <Form> (776)
Hydrochloride

>  <CAS> (776)
1158279-20-9

>  <URL> (776)
http://www.selleckchem.com/products/hlcl-61-hydrochloride.html

$$$$
RSL3.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (777)
3164

>  <Formula> (777)
C23H21ClN2O5

>  <MolWeight> (777)
440.87624

>  <Cat> (777)
S8155

>  <Name> (777)
RSL3

>  <Synonyms> (777)
N/A

>  <Target> (777)
Ferroptosis

>  <Form> (777)
Free Base

>  <CAS> (777)
1219810-16-8

>  <URL> (777)
http://www.selleckchem.com/products/rsl3.html

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185039-89-8

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Tretazicar

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21919-05-1

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http://www.selleckchem.com/products/cb1954.html

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178946-89-9

>  <URL> (780)
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370-86-5

>  <URL> (781)
http://www.selleckchem.com/products/fccp.html

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1628316-74-4

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http://www.selleckchem.com/products/mi-136.html

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TNF-alpha

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Free Base

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1622849-58-4

>  <URL> (784)
http://www.selleckchem.com/products/gsk481.html

$$$$
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csChFnd80/05312116332D

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

$$$$
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436133-68-5

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   13.8885    3.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2579    2.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6905    1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 19 20  1  0  0  0  0
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 27 21  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 18  2  0  0  0  0
 17 32  1  0  0  0  0
 32 33  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (790)
3228

>  <Formula> (790)
C22H30N6O4S

>  <MolWeight> (790)
474.5764

>  <Cat> (790)
S4684

>  <Name> (790)
Sildenafil

>  <Synonyms> (790)
Revatio, UK-92480, Viagra

>  <Target> (790)
PDE

>  <Form> (790)
Free Base

>  <CAS> (790)
139755-83-2

>  <URL> (790)
http://www.selleckchem.com/products/sildenafil.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/05312116332D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6403    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.7776    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2022    2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8024    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  2  0  0  0  0
 11 15  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
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 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
 28 30  1  0  0  0  0
  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (791)
3233

>  <Formula> (791)
C29H50O2

>  <MolWeight> (791)
430.7061

>  <Cat> (791)
S4686

>  <Name> (791)
Vitamin E

>  <Synonyms> (791)
	Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (791)
COX,VEGFR

>  <Form> (791)
Free Base

>  <CAS> (791)
21590

>  <URL> (791)
http://www.selleckchem.com/products/vitamin-e.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/05312116332D

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 F   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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 18 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
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 25 26  2  0  0  0  0
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 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (792)
3236

>  <Formula> (792)
C26H27F4N3O7

>  <MolWeight> (792)
569.5020928

>  <Cat> (792)
S7775

>  <Name> (792)
Emricasan (IDN-6556, PF-03491390)

>  <Synonyms> (792)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (792)
Caspase

>  <Form> (792)
Free Base

>  <CAS> (792)
254750-02-2

>  <URL> (792)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/05312116332D

 19 21  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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  1  2  2  0  0  0  0
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  6  1  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
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 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (793)
3238

>  <Formula> (793)
C15H10O4

>  <MolWeight> (793)
254.2375

>  <Cat> (793)
S8319

>  <Name> (793)
7,8-Dihydroxyflavone

>  <Synonyms> (793)
7,8-DHF

>  <Target> (793)
Trk receptor

>  <Form> (793)
Free Base

>  <CAS> (793)
38183-03-8

>  <URL> (793)
http://www.selleckchem.com/products/7-8-dihydroxyflavone.html

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/05312116332D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (794)
3239

>  <Formula> (794)
C26H28N4O4S

>  <MolWeight> (794)
492.58992

>  <Cat> (794)
S7625

>  <Name> (794)
MK-4827(Niraparib) tosylate

>  <Synonyms> (794)
Niraparib tosylate, MK 4827 tosylate

>  <Target> (794)
PARP

>  <Form> (794)
4-?methylbenzen

>  <CAS> (794)
1038915-73-9

>  <URL> (794)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

$$$$
Fatostatin.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (795)
3245

>  <Formula> (795)
C18H19BrN2S

>  <MolWeight> (795)
375.32586

>  <Cat> (795)
S8284

>  <Name> (795)
Fatostatin

>  <Synonyms> (795)
Fatostatin A

>  <Target> (795)
Others

>  <Form> (795)
hydrobromide

>  <CAS> (795)
298197-04-3

>  <URL> (795)
http://www.selleckchem.com/products/fatostatin.html

$$$$
Selonsertib (GS-4997).cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (796)
3246

>  <Formula> (796)
C24H24FN7O

>  <MolWeight> (796)
445.4920632

>  <Cat> (796)
S8292

>  <Name> (796)
Selonsertib (GS-4997)

>  <Synonyms> (796)
N/A

>  <Target> (796)
Caspase

>  <Form> (796)
Free Base

>  <CAS> (796)
1448428-04-3

>  <URL> (796)
http://www.selleckchem.com/products/selonsertib-gs-4997.html

$$$$
S4706 Eugenol.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (797)
3247

>  <Formula> (797)
C10H12O2

>  <MolWeight> (797)
164.20108

>  <Cat> (797)
S4706

>  <Name> (797)
Eugenol

>  <Synonyms> (797)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (797)
Others

>  <Form> (797)
Free Base

>  <CAS> (797)
97-53-0

>  <URL> (797)
http://www.selleckchem.com/products/eugenol.html

$$$$
ÐÂ½¨ CS ChemDraw Drawing.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (798)
3249

>  <Formula> (798)
C23H22N4O3S2

>  <MolWeight> (798)
466.57578

>  <Cat> (798)
S8299

>  <Name> (798)
HA15

>  <Synonyms> (798)
N/A

>  <Target> (798)
Others

>  <Form> (798)
Free Base

>  <CAS> (798)
1609402-14-3

>  <URL> (798)
http://www.selleckchem.com/products/ha15.html

$$$$
Epoxomicin.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (799)
3250

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C28H50N4O7

>  <MolWeight> (799)
554.7192

>  <Cat> (799)
S7038

>  <Name> (799)
Epoxomicin (BU-4061T)

>  <Synonyms> (799)
N/A

>  <Target> (799)
Proteasome

>  <Form> (799)
Free Base

>  <CAS> (799)
134381-21-8

>  <URL> (799)
http://www.selleckchem.com/products/epoxomicin-bu-4061t.html

$$$$
PRIMA-1.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (800)
3254

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C9H15NO3

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S7723

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PRIMA-1

>  <Synonyms> (800)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (800)
p53

>  <Form> (800)
Free Base

>  <CAS> (800)
5608-24-2

>  <URL> (800)
http://www.selleckchem.com/products/prima-1.html

$$$$
LY333531.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (801)
3256

>  <Formula> (801)
C28H29ClN4O3

>  <MolWeight> (801)
505.00786

>  <Cat> (801)
S7663

>  <Name> (801)
LY333531 HCl

>  <Synonyms> (801)
Ruboxistaurin

>  <Target> (801)
PKC

>  <Form> (801)
hydrochloride

>  <CAS> (801)
169939-93-9

>  <URL> (801)
http://www.selleckchem.com/products/ly333531.html

$$$$
MK-4101.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (802)
3261

>  <Formula> (802)
C24H24F5N5O

>  <MolWeight> (802)
493.472276

>  <Cat> (802)
S8200

>  <Name> (802)
MK-4101

>  <Synonyms> (802)
N/A

>  <Target> (802)
Hedgehog/Smoothened

>  <Form> (802)
Free Base

>  <CAS> (802)
935273-79-3

>  <URL> (802)
http://www.selleckchem.com/products/mk-4101.html

$$$$
S4721 L-Glutamic acid monosodium salt.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (803)
3264

>  <Formula> (803)
C5H8NNaO4

>  <MolWeight> (803)
169.11109

>  <Cat> (803)
S4721

>  <Name> (803)
L-Glutamic acid monosodium salt

>  <Synonyms> (803)
Monosodium glutamate|MSG

>  <Target> (803)
Others

>  <Form> (803)
sodium salt

>  <CAS> (803)
142-47-2

>  <URL> (803)
http://www.selleckchem.com/products/l-glutamic-acid-monosodium-salt.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/05312116332D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (804)
3265

>  <Formula> (804)
C8H12O4

>  <MolWeight> (804)
172.17848

>  <Cat> (804)
S4712

>  <Name> (804)
Diethylmaleate

>  <Target> (804)
Others

>  <Form> (804)
Free Base

>  <CAS> (804)
141-05-9

>  <URL> (804)
http://www.selleckchem.com/products/diethylmaleate.html

$$$$
Shikonin.cdx
csChFnd80/05312116332D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  0  0  0  0
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 18 20  1  0  0  0  0
 15 21  1  6  0  0  0
M  END
>  <Mol_ID> (805)
3269

>  <Formula> (805)
C16H16O5

>  <MolWeight> (805)
288.29524

>  <Cat> (805)
S8279

>  <Name> (805)
Shikonin

>  <Synonyms> (805)
N/A

>  <Target> (805)
Others

>  <Form> (805)
Free Base

>  <CAS> (805)
517-89-5

>  <URL> (805)
http://www.selleckchem.com/products/shikonin.html

$$$$
GS-9620.cdx
csChFnd80/05312116332D

 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
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  4  7  1  0  0  0  0
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 30  8  1  0  0  0  0
M  END
>  <Mol_ID> (806)
3270

>  <Formula> (806)
C22H30N6O2

>  <MolWeight> (806)
410.5126

>  <Cat> (806)
S7221

>  <Name> (806)
GS-9620

>  <Synonyms> (806)
N/A

>  <Target> (806)
Others

>  <Form> (806)
Free Base

>  <CAS> (806)
1228585-88-3

>  <URL> (806)
http://www.selleckchem.com/products/gs-9620.html

$$$$
BAY-61-3606.cdx
csChFnd80/05312116332D

 31 32  0  0  0  0  0  0  0  0999 V2000
   16.9421    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (807)
3274

>  <Formula> (807)
C20H20Cl2N6O3

>  <MolWeight> (807)
463.3172

>  <Cat> (807)
S7006

>  <Name> (807)
BAY-61-3606

>  <Synonyms> (807)
N/A

>  <Target> (807)
Syk

>  <Form> (807)
dihydrochloride

>  <CAS> (807)
648903-57-5

>  <URL> (807)
http://www.selleckchem.com/products/bay-61-3606.html

$$$$
RK-33.cdx
csChFnd80/05312116332D

 32 36  0  0  0  0  0  0  0  0999 V2000
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 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
  7 32  1  0  0  0  0
M  END
>  <Mol_ID> (808)
3275

>  <Formula> (808)
C23H20N6O3

>  <MolWeight> (808)
428.4433

>  <Cat> (808)
S8246

>  <Name> (808)
RK-33

>  <Synonyms> (808)
N/A

>  <Target> (808)
DNA/RNA Synthesis

>  <Form> (808)
Free Base

>  <CAS> (808)
1070773-09-9

>  <URL> (808)
http://www.selleckchem.com/products/rk-33.html

$$$$
LOXO-101.cdx
csChFnd80/05312116332D

 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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    3.9419    4.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0404    6.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7172    7.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8389    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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  6  1  2  0  0  0  0
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  6  5  1  0  0  0  0
  4  3  1  0  0  0  0
  1  2  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 10  1  0  0  0  0
 19 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 17 31  1  1  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (809)
3277

>  <Formula> (809)
C21H24F2N6O6S

>  <MolWeight> (809)
526.5136664

>  <Cat> (809)
S7960

>  <Name> (809)
LOXO-101(sulfate)

>  <Synonyms> (809)
N/A

>  <Target> (809)
Trk receptor

>  <Form> (809)
sulfate

>  <CAS> (809)
1223405-08-0

>  <URL> (809)
http://www.selleckchem.com/products/loxo-101.html

$$$$
RHPS4.cdx
csChFnd80/05312116332D

 32 35  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
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    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
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 F   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    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3349    4.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5473    5.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7597    4.5150    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4597    5.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0597    3.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9722    3.8150    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 10  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
  1 22  1  0  0  0  0
 19 23  1  0  0  0  0
  7 24  1  0  0  0  0
 17 25  1  0  0  0  0
 12 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (810)
3279

>  <Formula> (810)
C23H20F2N2O4S

>  <MolWeight> (810)
458.4777064

>  <Cat> (810)
S8118

>  <Name> (810)
RHPS 4 methosulfate

>  <Synonyms> (810)
NSC714187

>  <Target> (810)
Telomerase

>  <Form> (810)
methyl sulfate

>  <CAS> (810)
390362-78-4

>  <URL> (810)
http://www.selleckchem.com/products/rhps4-nsc714187.html

$$$$
Deguelin.cdx
csChFnd80/05312116332D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.3000    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
    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
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 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    4.9000    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
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   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
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  1  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  7 25  2  0  0  0  0
 17 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
>  <Mol_ID> (811)
3286

>  <Formula> (811)
C23H22O6

>  <MolWeight> (811)
394.41718

>  <Cat> (811)
S8132

>  <Name> (811)
Deguelin

>  <Synonyms> (811)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (811)
Akt

>  <Form> (811)
Free Base

>  <CAS> (811)
522-17-8

>  <URL> (811)
http://www.selleckchem.com/products/deguelin.html

$$$$
S4707 Oleic Acid.cdx
csChFnd80/05312116332D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (812)
3290

>  <Formula> (812)
C18H34O2

>  <MolWeight> (812)
282.46136

>  <Cat> (812)
S4707

>  <Name> (812)
Oleic Acid

>  <Synonyms> (812)
Oleate, 9-Octadecenoic Acid, Elaidoic acid

>  <Target> (812)
Others

>  <Form> (812)
Free Base

>  <CAS> (812)
112-80-1

>  <URL> (812)
http://www.selleckchem.com/products/oleic-acid.html

$$$$
Voreloxin  SNS-595.cdx
csChFnd80/05312116332D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (813)
3293

>  <Formula> (813)
C18H20ClN5O4S

>  <MolWeight> (813)
437.9005

>  <Cat> (813)
S7518

>  <Name> (813)
Voreloxin (SNS-595) hydrochloride

>  <Synonyms> (813)
N/A

>  <Target> (813)
Topoisomerase

>  <Form> (813)
hydrochloride

>  <CAS> (813)
175519-16-1

>  <URL> (813)
http://www.selleckchem.com/products/voreloxin-sns-595.html

$$$$
BAW2881 (NVP-BAW2881).cdx
csChFnd80/05312116332D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (814)
3294

>  <Formula> (814)
C22H15F3N4O2

>  <MolWeight> (814)
424.3753096

>  <Cat> (814)
S8189

>  <Name> (814)
BAW2881 (NVP-BAW2881)

>  <Synonyms> (814)
N/A

>  <Target> (814)
VEGFR

>  <Form> (814)
Free Base

>  <CAS> (814)
861875-60-7

>  <URL> (814)
http://www.selleckchem.com/products/baw2881-nvp-baw2881.html

$$$$
GGTI 298.cdx
csChFnd80/05312116332D

 41 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (815)
3297

>  <Formula> (815)
C29H34F3N3O5S

>  <MolWeight> (815)
593.6575696

>  <Cat> (815)
S7466

>  <Name> (815)
GGTI 298 TFA salt

>  <Synonyms> (815)
N/A

>  <Target> (815)
Transferase

>  <Form> (815)
trifluoroacetat

>  <CAS> (815)
1217457-86-7

>  <URL> (815)
http://www.selleckchem.com/products/ggti-298.html

$$$$
Alantolactone.cdx
csChFnd80/05312116332D

 19 21  0  0  0  0  0  0  0  0999 V2000
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  4  7  2  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (816)
3299

>  <Formula> (816)
C15H20O2

>  <MolWeight> (816)
232.3181

>  <Cat> (816)
S8318

>  <Name> (816)
Alantolactone

>  <Synonyms> (816)
helenin, helenine, Eupatal

>  <Target> (816)
Others

>  <Form> (816)
Free Base

>  <CAS> (816)
546-43-0

>  <URL> (816)
http://www.selleckchem.com/products/alantolactone.html

$$$$
BDA-366.cdx
csChFnd80/05312116332D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (817)
3304

>  <Formula> (817)
C24H29N3O4

>  <MolWeight> (817)
423.50476

>  <Cat> (817)
S7849

>  <Name> (817)
BDA-366

>  <Synonyms> (817)
N/A

>  <Target> (817)
Bcl-2

>  <Form> (817)
Free Base

>  <CAS> (817)
1909226-00-1

>  <URL> (817)
http://www.selleckchem.com/products/bda-366.html

$$$$
untitled.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (818)
3305

>  <Formula> (818)
C38H47ClN4O4

>  <MolWeight> (818)
659.25718

>  <Cat> (818)
S7875

>  <Name> (818)
NVP-CGM097

>  <Synonyms> (818)
CGM-097, CGM 097, CGM 097, NVP CGM097

>  <Target> (818)
E3 Ligase

>  <Form> (818)
Free Base

>  <CAS> (818)
1313363-54-0

>  <URL> (818)
http://www.selleckchem.com/products/nvp-cgm097.html

$$$$
CPI-1205.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (819)
3307

>  <Formula> (819)
C27H33F3N4O3

>  <MolWeight> (819)
518.5711296

>  <Cat> (819)
S8353

>  <Name> (819)
CPI-1205

>  <Synonyms> (819)
CPI 1205, CPI1205

>  <Target> (819)
Histone Methyltransferase

>  <Form> (819)
Free Base

>  <CAS> (819)
1621862-70-1

>  <URL> (819)
http://www.selleckchem.com/products/cpi-1205.html

$$$$
NT157.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (820)
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sodium salt

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>  <Cat> (825)
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>  <Name> (825)
Apoptozole

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Apoptosis Activator VII

>  <Target> (825)
HSP

>  <Form> (825)
Free Base

>  <CAS> (825)
1054543-47-3

>  <URL> (825)
http://www.selleckchem.com/products/apoptozole.html

$$$$
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3339

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C10H17NO3

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APR-246 (PRIMA-1MET)

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N/A

>  <Target> (826)
p53

>  <Form> (826)
Free Base

>  <CAS> (826)
5291-32-7

>  <URL> (826)
http://www.selleckchem.com/products/apr-246-prima-1met.html

$$$$
CeMMEC1.cdx
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>  <Mol_ID> (827)
3341

>  <Formula> (827)
C19H17ClN2O4

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S8328

>  <Name> (827)
CeMMEC1 HCl

>  <Synonyms> (827)
N/A

>  <Target> (827)
DNA/RNA Synthesis

>  <Form> (827)
hydrochloride

>  <CAS> (827)
440662-09-9(free base)

>  <URL> (827)
http://www.selleckchem.com/products/cemmec1.html

$$$$
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csChFnd80/05312116332D

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3346

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C27H24N4O2S

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SRT2183

>  <Synonyms> (828)
N/A

>  <Target> (828)
Sirtuin

>  <Form> (828)
Free Base

>  <CAS> (828)
1001908-89-9

>  <URL> (828)
http://www.selleckchem.com/products/srt2183.html

$$$$
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329689-23-8

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

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1421438-81-4

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http://www.selleckchem.com/products/ly3039478.html

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76822-21-4

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TRPV

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138977-28-3

>  <URL> (832)
http://www.selleckchem.com/products/capsazepine.html

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 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 18 13  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (834)
3364

>  <Formula> (834)
C13H12N6O2

>  <MolWeight> (834)
284.27338

>  <Cat> (834)
S8402

>  <Name> (834)
KRIBB11

>  <Synonyms> (834)
N/A

>  <Target> (834)
HSP (e.g. HSP90)

>  <Form> (834)
Free Base

>  <CAS> (834)
342639-96-7

>  <URL> (834)
http://www.selleckchem.com/products/kribb11.html

$$$$
OTS514.cdx
csChFnd80/05312116332D

 27 29  0  0  0  0  0  0  0  0999 V2000
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    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3306    2.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843    0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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  7  9  1  6  0  0  0
  8 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
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 25 20  1  0  0  0  0
 21 26  2  0  0  0  0
M  END
>  <Mol_ID> (835)
3366

>  <Formula> (835)
C21H21ClN2O2S

>  <MolWeight> (835)
400.92164

>  <Cat> (835)
S7652

>  <Name> (835)
OTS514 hydrochloride

>  <Synonyms> (835)
N/A

>  <Target> (835)
TOPK

>  <Form> (835)
hydrochloride

>  <CAS> (835)
1338540-63-8(free base)

>  <URL> (835)
http://www.selleckchem.com/products/ots514.html

$$$$
Importazole.cdx
csChFnd80/05312116332D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   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
    3.6373    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 N   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
    2.4249    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.3411    8.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    9.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2085   10.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 10  5  1  0  0  0  0
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 24 11  1  0  0  0  0
M  END
>  <Mol_ID> (836)
3368

>  <Formula> (836)
C20H22N4

>  <MolWeight> (836)
318.41548

>  <Cat> (836)
S8446

>  <Name> (836)
Importazole

>  <Synonyms> (836)
N/A

>  <Target> (836)
Others

>  <Form> (836)
Free Base

>  <CAS> (836)
662163-81-7

>  <URL> (836)
http://www.selleckchem.com/products/importazole.html

$$$$
RRx-001.cdx
csChFnd80/05312116332D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.3356    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (837)
3370

>  <Formula> (837)
C5H6BrN3O5

>  <MolWeight> (837)
268.02224

>  <Cat> (837)
S8405

>  <Name> (837)
RRx-001

>  <Synonyms> (837)
N/A

>  <Target> (837)
Dehydrogenase

>  <Form> (837)
Free Base

>  <CAS> (837)
925206-65-1

>  <URL> (837)
http://www.selleckchem.com/products/rrx-001.html

$$$$
PNU-74654.cdx
csChFnd80/05312116332D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2109    4.2052    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
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 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (838)
3371

>  <Formula> (838)
C19H16N2O3

>  <MolWeight> (838)
320.34194

>  <Cat> (838)
S8429

>  <Name> (838)
PNU-74654

>  <Synonyms> (838)
N/A

>  <Target> (838)
Wnt/beta-catenin

>  <Form> (838)
Free Base

>  <CAS> (838)
113906-27-7

>  <URL> (838)
http://www.selleckchem.com/products/pnu-74654.html

$$$$
S8275-eFT-508.cdx
csChFnd80/05312116332D

 25 28  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (839)
3372

>  <Formula> (839)
C17H20N6O2

>  <MolWeight> (839)
340.3797

>  <Cat> (839)
S8275

>  <Name> (839)
eFT-508 (eFT508)

>  <Synonyms> (839)
N/A

>  <Target> (839)
MNK

>  <Form> (839)
Free Base

>  <CAS> (839)
1849590-01-7

>  <URL> (839)
http://www.selleckchem.com/products/eft-508.html

$$$$
LY2857785.cdx
csChFnd80/05312116332D

 33 37  0  0  0  0  0  0  0  0999 V2000
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1619903-54-6

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http://www.selleckchem.com/products/ly2857785.html

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csChFnd80/05312116332D

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300817-68-9

>  <URL> (841)
http://www.selleckchem.com/products/bh3i-1.html

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JTE-013

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N/A

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S1P Receptor

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Free Base

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383150-41-2

>  <URL> (842)
http://www.selleckchem.com/products/jte-013.html

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1015474-32-4

>  <URL> (843)
http://www.selleckchem.com/products/cc-122.html

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ONO-4059 (GS-4059) hydrochloride

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>  <Target> (844)
BTK

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hydrochloride

>  <CAS> (844)
1439901-97-9

>  <URL> (844)
http://www.selleckchem.com/products/ono-4059-gs-4059.html

$$$$
Salermide.cdx
csChFnd80/05312116332D

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3388

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C26H22N2O2

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S8460

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Salermide

>  <Synonyms> (845)
N/A

>  <Target> (845)
Sirtuin

>  <Form> (845)
Free Base

>  <CAS> (845)
1105698-15-4

>  <URL> (845)
http://www.selleckchem.com/products/salermide.html

$$$$
ABBV-075 (Mivebresib).cdx
csChFnd80/05312116332D

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>  <Mol_ID> (846)
3392

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C22H19F2N3O4S

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>  <Name> (846)
ABBV-075 (Mivebresib)

>  <Synonyms> (846)
N/A

>  <Target> (846)
Epigenetic Reader Domain

>  <Form> (846)
Free Base

>  <CAS> (846)
1445993-26-9

>  <URL> (846)
http://www.selleckchem.com/products/mivebresib-abbv-075.html

$$$$
Bioymifi.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (847)
3398

>  <Formula> (847)
C22H12BrN3O4S

>  <MolWeight> (847)
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>  <Cat> (847)
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>  <Name> (847)
Bioymifi

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N/A

>  <Target> (847)
TNF-alpha

>  <Form> (847)
Free Base

>  <CAS> (847)
1420071-30-2

>  <URL> (847)
http://www.selleckchem.com/products/bioymifi.html

$$$$
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csChFnd80/05312116332D

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3402

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C22H17N3O

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B02

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N/A

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DNA/RNA Synthesis

>  <Form> (848)
Free Base

>  <CAS> (848)
1290541-46-6

>  <URL> (848)
http://www.selleckchem.com/products/b02.html

$$$$
OTS964.cdx
csChFnd80/05312116332D

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3403

>  <Formula> (849)
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465.43574

>  <Cat> (849)
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>  <Name> (849)
OTS964

>  <Synonyms> (849)
N/A

>  <Target> (849)
Others

>  <Form> (849)
dihydrochloride

>  <CAS> (849)
1338545-07-5(HCl salt)

>  <URL> (849)
http://www.selleckchem.com/products/ots964.html

$$$$
10074-G5.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (850)
3406

>  <Formula> (850)
C18H12N4O3

>  <MolWeight> (850)
332.31288

>  <Cat> (850)
S8426

>  <Name> (850)
10074-G5

>  <Synonyms> (850)
N/A

>  <Target> (850)
c-Myc

>  <Form> (850)
Free Base

>  <CAS> (850)
413611-93-5

>  <URL> (850)
http://www.selleckchem.com/products/10074-g5.html

$$$$
Troglitazone (CS-045).cdx
csChFnd80/05312116332D

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>  <Mol_ID> (851)
3410

>  <Formula> (851)
C24H27NO5S

>  <MolWeight> (851)
441.53988

>  <Cat> (851)
S8432

>  <Name> (851)
Troglitazone (CS-045)

>  <Synonyms> (851)
Rezulin, Romglizone, Prelay, CS-045, CS045, CS 045, Romozin

>  <Target> (851)
PPAR

>  <Form> (851)
Free Base

>  <CAS> (851)
97322-87-7

>  <URL> (851)
http://www.selleckchem.com/products/troglitazone-cs-045.html

$$$$
GSK2256098.cdx
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>  <Mol_ID> (852)
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C20H23ClN6O2

>  <MolWeight> (852)
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>  <Cat> (852)
S8523

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GSK2256098

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GTPL7939

>  <Target> (852)
FAK

>  <Form> (852)
Free Base

>  <CAS> (852)
1224887-10-8

>  <URL> (852)
http://www.selleckchem.com/products/gsk2256098.html

$$$$
Cl-amidine.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (853)
3420

>  <Formula> (853)
C16H20ClF3N4O4

>  <MolWeight> (853)
424.8026096

>  <Cat> (853)
S8141

>  <Name> (853)
Cl-amidine

>  <Synonyms> (853)
N/A

>  <Target> (853)
Immunology & Inflammation related

>  <Form> (853)
trifluoroacetate

>  <CAS> (853)
1043444-18-3

>  <URL> (853)
http://www.selleckchem.com/products/cl-amidine.html

$$$$
KPT-8602.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (854)
3425

>  <Formula> (854)
C17H10F6N6O

>  <MolWeight> (854)
428.2913192

>  <Cat> (854)
S8397

>  <Name> (854)
KPT-8602

>  <Synonyms> (854)
Eltanexor

>  <Target> (854)
XPO1

>  <Form> (854)
free base

>  <CAS> (854)
1642300-52-4

>  <URL> (854)
http://www.selleckchem.com/products/kpt-8602.html

$$$$
TAS-102.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (855)
3426

>  <Formula> (855)
C29H34Cl2F6N8O12

>  <MolWeight> (855)
871.5230792

>  <Cat> (855)
S8539

>  <Name> (855)
TAS-102

>  <Synonyms> (855)
N/A

>  <Target> (855)
others

>  <Form> (855)
hydrochloride

>  <CAS> (855)
733030-01-8

>  <URL> (855)
http://www.selleckchem.com/products/tas-102.html

$$$$
ARS-853.cdx
csChFnd80/05312116332D

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>  <Formula> (856)
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>  <Cat> (856)
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>  <Name> (856)
ARS-853 (ARS853)

>  <Synonyms> (856)
N/A

>  <Target> (856)
K-Ras(G12C)

>  <Form> (856)
free base

>  <CAS> (856)
1629268-00-3

>  <URL> (856)
http://www.selleckchem.com/products/ars-853.html

$$$$
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>  <Mol_ID> (857)
3428

>  <Formula> (857)
C58H78N8O8

>  <MolWeight> (857)
1015.28872

>  <Cat> (857)
S7362

>  <Name> (857)
AZD5582

>  <Synonyms> (857)
N/A

>  <Target> (857)
cIAP, XIAP,  cIAP2

>  <Form> (857)
free base

>  <CAS> (857)
1258392-53-8

>  <URL> (857)
http://www.selleckchem.com/products/azd5582.html

$$$$
CRT0066101.cdx
csChFnd80/05312116332D

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>  <Formula> (858)
C18H24Cl2N6O

>  <MolWeight> (858)
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>  <Cat> (858)
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>  <Name> (858)
CRT0066101

>  <Synonyms> (858)
N/A

>  <Target> (858)
PKD1,PKD3,PKD2

>  <Form> (858)
dihydrochloride 

>  <CAS> (858)
1883545-60-5

>  <URL> (858)
http://www.selleckchem.com/products/crt0066101.html

$$$$
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csChFnd80/05312116332D

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M  END
>  <Mol_ID> (859)
3431

>  <Formula> (859)
C20H30N4O11

>  <MolWeight> (859)
502.4724

>  <Cat> (859)
S7901

>  <Name> (859)
Ac-DEVD-CHO

>  <Synonyms> (859)
Caspase-3 Inhibitor I, N-Ac-Asp-Glu-Val-Asp-CHO

>  <Target> (859)
Caspase

>  <Form> (859)
free base

>  <CAS> (859)
169332-60-9

>  <URL> (859)
http://www.selleckchem.com/products/ac-devd-cho.html

$$$$
AD80.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (860)
3434

>  <Formula> (860)
C22H19F4N7O

>  <MolWeight> (860)
473.4261728

>  <Cat> (860)
S8518

>  <Name> (860)
AD80

>  <Synonyms> (860)
N/A

>  <Target> (860)
Raf,Src,S6 Kinase,RET V804M,RET V804L,RET wt

>  <Form> (860)
free base

>  <CAS> (860)
1384071-99-1

>  <URL> (860)
http://www.selleckchem.com/products/ad80.html

$$$$
AUNP-12.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (861)
3436

>  <Formula> (861)
C142H226N40O48

>  <MolWeight> (861)
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>  <Target> (861)
PD-1

>  <CAS> (861)
1353563-85-5

>  <URL> (861)
http://www.selleckchem.com/products/aunp-12.html

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3BDO.cdx
csChFnd80/05312116332D

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>  <Formula> (862)
C18H17NO5

>  <MolWeight> (862)
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>  <Cat> (862)
S8317

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3BDO

>  <Synonyms> (862)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (862)
FKBP1A

>  <Form> (862)
free base

>  <CAS> (862)
890405-51-3

>  <URL> (862)
http://www.selleckchem.com/products/3bdo.html

$$$$
GSK2982772.cdx
csChFnd80/05312116332D

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3449

>  <Formula> (863)
C20H19N5O3

>  <MolWeight> (863)
377.39656

>  <Cat> (863)
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>  <Name> (863)
GSK2982772

>  <Synonyms> (863)
N/A

>  <Target> (863)
human RIP1

>  <Form> (863)
free base

>  <CAS> (863)
1622848-92-3

>  <URL> (863)
http://www.selleckchem.com/products/gsk2982772.html

$$$$
TAK-659.cdx
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>  <Mol_ID> (864)
3455

>  <Formula> (864)
C17H22ClFN6O

>  <MolWeight> (864)
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>  <Cat> (864)
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>  <Name> (864)
TAK-659

>  <Synonyms> (864)
N/A

>  <Target> (864)
Syk,FLT3,ZAP-70,JAK3,VEGFR2

>  <Form> (864)
hydrochloride 

>  <CAS> (864)
1952251-28-3

>  <URL> (864)
http://www.selleckchem.com/products/tak-659.html

$$$$
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csChFnd80/05312116332D

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>  <Cat> (865)
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>  <Name> (865)
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>  <Synonyms> (865)
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>  <Target> (865)
Mcl-1

>  <Form> (865)
free base

>  <CAS> (865)
1227962-62-0

>  <URL> (865)
http://www.selleckchem.com/products/marinopyrrole-a-maritoclax.html

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>  <Mol_ID> (866)
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C14H9ClN2O4S2

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FX1

>  <Synonyms> (866)
N/A

>  <Target> (866)
BCL6 BTB

>  <Form> (866)
free base

>  <CAS> (866)
1426138-42-2

>  <URL> (866)
http://www.selleckchem.com/products/fx1.html

$$$$
GSK'872 (GSK2399872A).cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (867)
3463

>  <Formula> (867)
C19H17N3O2S2

>  <MolWeight> (867)
383.48718

>  <Cat> (867)
S8465

>  <Name> (867)
GSK'872 (GSK2399872A)

>  <Synonyms> (867)
N/A

>  <Target> (867)
RIP3K

>  <Form> (867)
Free base

>  <CAS> (867)
1346546-69-7

>  <URL> (867)
http://www.selleckchem.com/products/GSK872-GSK2399872A.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/05312116332D

  7  6  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (868)
3466

>  <Formula> (868)
C2HCl2NaO2

>  <MolWeight> (868)
150.92391

>  <Cat> (868)
S8615

>  <Name> (868)
Sodium dichloroacetate (DCA)

>  <Synonyms> (868)
bichloroacetic acid, BCA

>  <Target> (868)
PDK

>  <Form> (868)
sodium salt

>  <CAS> (868)
2156-56-1

>  <URL> (868)
http://www.selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
HJC0152.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (869)
3468

>  <Formula> (869)
C15H14Cl3N3O4

>  <MolWeight> (869)
406.64836

>  <Cat> (869)
S8561

>  <Name> (869)
HJC0152

>  <Synonyms> (869)
N/A

>  <Target> (869)
STAT3

>  <Form> (869)
hydrochloride

>  <CAS> (869)
1420290-99-8

>  <URL> (869)
http://www.selleckchem.com/products/hjc0152.html

$$$$
FIN56.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (870)
3470

>  <Formula> (870)
C25H31N3O5S2

>  <MolWeight> (870)
517.66074

>  <Cat> (870)
S8254

>  <Name> (870)
FIN56

>  <Synonyms> (870)
N/A

>  <Target> (870)
squalene synthase,ferroptosis

>  <Form> (870)
free base

>  <CAS> (870)
1083162-61-1

>  <URL> (870)
http://www.selleckchem.com/products/fin56.html

$$$$
LW 6.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (871)
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>  <Formula> (871)
C26H29NO5

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LW 6

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>  <Target> (871)
HIF-1¦Á

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free base

>  <CAS> (871)
934593-90-5

>  <URL> (871)
http://www.selleckchem.com/products/lw-6.html

$$$$
Gilteritinib (ASP2215).cdx
csChFnd80/05312116332D

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>  <Mol_ID> (872)
3476

>  <Formula> (872)
C29H44N8O3

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S7754

>  <Name> (872)
Gilteritinib (ASP2215)

>  <Synonyms> (872)
N/A

>  <Target> (872)
FLT3,Axl 

>  <Form> (872)
free base

>  <CAS> (872)
1254053-43-4

>  <URL> (872)
http://www.selleckchem.com/products/gilteritinib-asp2215.html

$$$$
Azoramide.cdx
csChFnd80/05312116332D

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3479

>  <Formula> (873)
C15H17ClN2OS

>  <MolWeight> (873)
308.82628

>  <Cat> (873)
S8304

>  <Name> (873)
Azoramide

>  <Synonyms> (873)
N/A

>  <Target> (873)
UPR

>  <Form> (873)
free base

>  <CAS> (873)
932986-18-0

>  <URL> (873)
http://www.selleckchem.com/products/azoramide.html

$$$$
ROC-325.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (874)
3484

>  <Formula> (874)
C28H27ClN4OS

>  <MolWeight> (874)
503.05818

>  <Cat> (874)
S8527

>  <Name> (874)
ROC-325

>  <Synonyms> (874)
N/A

>  <Target> (874)
Autophagy

>  <Form> (874)
free base

>  <CAS> (874)
1859141-26-6

>  <URL> (874)
http://www.selleckchem.com/products/roc-325.html

$$$$
Chk2 Inhibitor II (BML-277).cdx
csChFnd80/05312116332D

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   14.7041    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3041    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (875)
3485

>  <Formula> (875)
C20H14ClN3O2

>  <MolWeight> (875)
363.79706

>  <Cat> (875)
S8632

>  <Name> (875)
Chk2 Inhibitor II (BML-277)

>  <Synonyms> (875)
N/A

>  <Target> (875)
Chk2

>  <Form> (875)
free base

>  <CAS> (875)
516480-79-8

>  <URL> (875)
http://www.selleckchem.com/products/chk2-inhibitor-2-bml-277.html

$$$$
S3619 Citicoline sodium.cdx
csChFnd80/05312116332D

 32 32  0  0  0  0  0  0  0  0999 V2000
   11.4612    5.3353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (876)
3487

>  <Formula> (876)
C14H25N4NaO11P2

>  <MolWeight> (876)
510.305792

>  <Cat> (876)
S3619

>  <Name> (876)
Citicoline sodium

>  <Synonyms> (876)
CDP-choline

>  <Target> (876)
Others

>  <Form> (876)
sodium salt

>  <CAS> (876)
33818-15-4

>  <URL> (876)
http://www.selleckchem.com/products/citicoline-sodium.html

$$$$
LYN-1604.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (877)
3507

>  <Formula> (877)
C33H45Cl4N3O2

>  <MolWeight> (877)
657.5413

>  <Cat> (877)
S8597

>  <Name> (877)
LYN-1604

>  <Synonyms> (877)
N/A

>  <Target> (877)
ULK1

>  <Form> (877)
dihydrochloride

>  <CAS> (877)
2088939-99-3(free base)

>  <URL> (877)
http://www.selleckchem.com/products/lyn-1604.html

$$$$
EAD1.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (878)
3513

>  <Formula> (878)
C26H28Cl2F3N7O2

>  <MolWeight> (878)
598.4474296

>  <Cat> (878)
S8576

>  <Name> (878)
EAD1

>  <Synonyms> (878)
N/A

>  <Target> (878)
Autophagy

>  <Form> (878)
Trifluoroacetate

>  <CAS> (878)
1644388-26-0(free base)

>  <URL> (878)
http://www.selleckchem.com/products/ead1.html

$$$$
COTI-2.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (879)
3514

>  <Formula> (879)
C19H22N6S

>  <MolWeight> (879)
366.48318

>  <Cat> (879)
S8580

>  <Name> (879)
COTI-2

>  <Synonyms> (879)
N/A

>  <Target> (879)
p53 mutants

>  <Form> (879)
free base

>  <CAS> (879)
1039455-84-9

>  <URL> (879)
http://www.selleckchem.com/products/coti-2.html

$$$$
S3614 Lupeol.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (880)
3522

>  <Formula> (880)
C30H50O

>  <MolWeight> (880)
426.7174

>  <Cat> (880)
S3614

>  <Name> (880)
Lupeol

>  <Synonyms> (880)
(3¦Â,13¦Î)-Lup-20(29)-en-3-ol, Clerodol, Monogynol B, Fagarasterol, Farganasterol

>  <Target> (880)
Others

>  <Form> (880)
free base

>  <CAS> (880)
545-47-1

>  <URL> (880)
http://www.selleckchem.com/products/lupeol.html

$$$$
iCRT3.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (881)
3524

>  <Formula> (881)
C23H26N2O2S

>  <MolWeight> (881)
394.52974

>  <Cat> (881)
S8647

>  <Name> (881)
iCRT3

>  <Synonyms> (881)
N/A

>  <Target> (881)
Wnt/¦Â-catenin

>  <Form> (881)
free base

>  <CAS> (881)
901751-47-1

>  <URL> (881)
http://www.selleckchem.com/products/icrt3.html

$$$$
3PO.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (882)
3526

>  <Formula> (882)
C13H10N2O

>  <MolWeight> (882)
210.2313

>  <Cat> (882)
S7639

>  <Name> (882)
3PO

>  <Synonyms> (882)
3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one

>  <Target> (882)
PFKFB3

>  <Form> (882)
free base

>  <CAS> (882)
18550-98-6

>  <URL> (882)
http://www.selleckchem.com/products/3po.html

$$$$
H3B-6527.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (883)
3532

>  <Formula> (883)
C29H34Cl2N8O4

>  <MolWeight> (883)
629.53746

>  <Cat> (883)
S8675

>  <Name> (883)
H3B-6527

>  <Synonyms> (883)
N/A

>  <Target> (883)
FGFR4

>  <Form> (883)
free base

>  <CAS> (883)
1702259-66-2

>  <URL> (883)
http://www.selleckchem.com/products/h3b-6527.html

$$$$
S3852 L-Theanine.cdx
csChFnd80/05312116332D

 12 11  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
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  5  9  1  0  0  0  0
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M  END
>  <Mol_ID> (884)
3540

>  <Formula> (884)
C7H14N2O3

>  <MolWeight> (884)
174.19766

>  <Cat> (884)
S3852

>  <Name> (884)
L-Theanine

>  <Synonyms> (884)
N/A

>  <Target> (884)
Others

>  <Form> (884)
free base

>  <CAS> (884)
3081-61-6

>  <URL> (884)
http://www.selleckchem.com/products/l-theanine.html

$$$$
S5144 Neferine.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (885)
3542

>  <Formula> (885)
C38H44N2O6

>  <MolWeight> (885)
624.76576

>  <Cat> (885)
S5144

>  <Name> (885)
Neferine

>  <Synonyms> (885)
(R)-1,2-Dimethoxyaporphine

>  <Target> (885)
Others

>  <Form> (885)
free base

>  <CAS> (885)
2292-16-2

>  <URL> (885)
http://www.selleckchem.com/products/neferine.html

$$$$
Takinib.cdx
csChFnd80/05312116332D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (886)
3548

>  <Formula> (886)
C18H18N4O2

>  <MolWeight> (886)
322.36112

>  <Cat> (886)
S8663

>  <Name> (886)
Takinib

>  <Synonyms> (886)
EDHS-206

>  <Target> (886)
TAK1,IRAK4,IRAK1

>  <Form> (886)
free base

>  <CAS> (886)
1111556-37-6

>  <URL> (886)
http://www.selleckchem.com/products/takinib.html

$$$$
CA3.cdx
csChFnd80/05312116332D

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 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 15  1  0  0  0  0
 19 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 19  1  0  0  0  0
  7 32  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (887)
3549

>  <Formula> (887)
C23H27N3O5S2

>  <MolWeight> (887)
489.60758

>  <Cat> (887)
S8661

>  <Name> (887)
CA3

>  <Synonyms> (887)
N/A

>  <Target> (887)
YAP/TEAD interaction

>  <Form> (887)
free base

>  <CAS> (887)
300802-28-2

>  <URL> (887)
http://www.selleckchem.com/products/ca3.html

$$$$
PTC-028.cdx
csChFnd80/05312116332D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.3415    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.9167    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8291    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.1291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    0.6457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    1.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0179    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4971    2.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9297    3.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9929    4.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6235    4.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4255    5.8526    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4 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
 14 18  1  0  0  0  0
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 19 20  2  0  0  0  0
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 22 18  1  0  0  0  0
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 24 25  2  0  0  0  0
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 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (888)
3550

>  <Formula> (888)
C19H12F5N5

>  <MolWeight> (888)
405.324096

>  <Cat> (888)
S8662

>  <Name> (888)
PTC-028

>  <Synonyms> (888)
N/A

>  <Target> (888)
BMI-1

>  <Form> (888)
free base

>  <CAS> (888)
1782970-28-8

>  <URL> (888)
http://www.selleckchem.com/products/ptc-028.html

$$$$
S4791 S-allyl-L-cysteine.cdx
csChFnd80/05312116332D

 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> (889)
3556

>  <Formula> (889)
C6H11NO2S

>  <MolWeight> (889)
161.22204

>  <Cat> (889)
S4791

>  <Name> (889)
S-allyl-L-cysteine

>  <Synonyms> (889)
S-Allylcysteine

>  <Target> (889)
Others

>  <Form> (889)
free base

>  <CAS> (889)
21593-77-1

>  <URL> (889)
http://www.selleckchem.com/products/s-allyl-l-cysteine.html

$$$$
S5113 Propyl gallate.cdx
csChFnd80/05312116332D

 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> (890)
3581

>  <Formula> (890)
C10H12O5

>  <MolWeight> (890)
212.19928

>  <Cat> (890)
S5113

>  <Name> (890)
Propyl gallate

>  <Synonyms> (890)
Gallic acid propyl esterZ, n-Propyl gallate

>  <Target> (890)
Others

>  <Form> (890)
free base

>  <CAS> (890)
121-79-9

>  <URL> (890)
http://www.selleckchem.com/products/propyl-gallate.html

$$$$
2-D08.cdx
csChFnd80/05312116332D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 O   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (891)
3606

>  <Formula> (891)
C15H10O5

>  <MolWeight> (891)
270.2369

>  <Cat> (891)
S8696

>  <Name> (891)
2-D08
2-D08

>  <Synonyms> (891)
2',3',4'-trihydroxy flavone

>  <Target> (891)
c-RET,SUMO,TAM Receptor,IL Receptor,PI3K,VEG

>  <Form> (891)
free base

>  <CAS> (891)
144707-18-6

>  <URL> (891)
http://selleckchem.com/products/2-d08.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/05312116332D

 34 35  0  0  0  0  0  0  0  0999 V2000
   16.9741    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.1330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.2330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.6455    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    1.2206    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0132    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 10 11  1  0  0  0  0
 13 17  1  0  0  0  0
 19 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
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 28  1  0  0  0  0
 25 32  1  0  0  0  0
 21 22  1  0  0  0  0
 19 21  1  0  0  0  0
 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
  3 10  1  0  0  0  0
  9 33  1  0  0  0  0
M  END
>  <Mol_ID> (892)
3649

>  <Formula> (892)
C21H17ClF4N4O4

>  <MolWeight> (892)
500.8306928

>  <Cat> (892)
S5077

>  <Name> (892)
Regorafenib Monohydrate

>  <Synonyms> (892)
N/A

>  <Target> (892)
VEGFR,PDGFR,c-Kit,c-RET,Raf

>  <Form> (892)
monohydrate

>  <CAS> (892)
1019206-88-2

>  <URL> (892)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
S4827 Manganese chloride.cdx
csChFnd80/05312116332D

  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> (893)
3664

>  <Formula> (893)
Cl2Mn

>  <MolWeight> (893)
125.844049

>  <Cat> (893)
S4827

>  <Name> (893)
Manganese chloride

>  <Synonyms> (893)
N/A

>  <Target> (893)
Others

>  <Form> (893)
free base

>  <CAS> (893)
2145076

>  <URL> (893)
http://selleckchem.com/products/manganese-chloride.html

$$$$
S4957 Linalool.cdx
csChFnd80/05312116332D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (894)
3671

>  <Formula> (894)
C10H18O

>  <MolWeight> (894)
154.24932

>  <Cat> (894)
S4957

>  <Name> (894)
Linalool

>  <Synonyms> (894)
Phantol

>  <Target> (894)
NMDAR

>  <Form> (894)
free base

>  <CAS> (894)
78-70-6

>  <URL> (894)
http://selleckchem.com/products/linalool.html

$$$$
S4970 Nerol.cdx
csChFnd80/05312116332D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (895)
3673

>  <Formula> (895)
C10H18O

>  <MolWeight> (895)
154.24932

>  <Cat> (895)
S4970

>  <Name> (895)
Nerol

>  <Synonyms> (895)
Cis-Geraniol, Neryl alcohol

>  <Target> (895)
Others

>  <Form> (895)
free base

>  <CAS> (895)
106-25-2

>  <URL> (895)
http://selleckchem.com/products/nerol.html

$$$$
BMS-935177.cdx
csChFnd80/05312116332D

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    6.3314    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5438    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5438    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    8.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    6.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    7.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    5.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    5.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    4.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    7.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5438   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5438    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5438    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7562    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9687    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9687    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9687    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1811    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3935    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3935    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1811    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6060    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8184    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8184    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6060    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1811    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  1  7  1  0  0  0  0
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 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 20  1  0  0  0  0
 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
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
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 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
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 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 32 37  2  0  0  0  0
 18 38  2  0  0  0  0
M  END
>  <Mol_ID> (896)
3675

>  <Formula> (896)
C31H26N4O3

>  <MolWeight> (896)
502.56314

>  <Cat> (896)
S8348

>  <Name> (896)
BMS-935177

>  <Synonyms> (896)
N/A

>  <Target> (896)
BTK,Trk receptor,c-RET

>  <Form> (896)
free base

>  <CAS> (896)
1231889-53-4

>  <URL> (896)
http://selleckchem.com/products/bms-935177.html

$$$$
KPT-9274.cdx
csChFnd80/05312116332D

 45 50  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.4539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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M  END
>  <Mol_ID> (897)
3676

>  <Formula> (897)
C35H29F3N4O3

>  <MolWeight> (897)
610.6249696

>  <Cat> (897)
S8444

>  <Name> (897)
KPT-9274

>  <Synonyms> (897)
N/A

>  <Target> (897)
NAMPT,PAK

>  <Form> (897)
free base

>  <CAS> (897)
1643913-93-2

>  <URL> (897)
http://selleckchem.com/products/kpt-9274.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/05312116332D

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   21.7944    4.8951    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.2073    7.0895    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.7940    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5075    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    4.2201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 11  2  0  0  0  0
  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 13 20  2  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 24 33  2  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 25 35  1  0  0  0  0
 23 30  1  0  0  0  0
 21 23  1  0  0  0  0
 17 21  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (898)
3704

>  <Formula> (898)
C20H20N8Na2O5

>  <MolWeight> (898)
498.40294

>  <Cat> (898)
S5097

>  <Name> (898)
Methotrexate disodium

>  <Synonyms> (898)
N/A

>  <Target> (898)
DHFR,Dehydrogenase

>  <Form> (898)
disodium salt

>  <CAS> (898)
7413-34-5

>  <URL> (898)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5037 Phenazine methosulfate.cdx
csChFnd80/05312116332D

 21 22  0  0  0  0  0  0  0  0999 V2000
   10.8217    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8217    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.0341    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0341    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3968    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2466    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3968    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2466    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1844    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1844    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2101    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    3.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9101    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2101    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  6  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (899)
3717

>  <Formula> (899)
C14H14N2O4S

>  <MolWeight> (899)
306.33696

>  <Cat> (899)
S5037

>  <Name> (899)
Phenazine methosulfate

>  <Synonyms> (899)
N-Methylphenazonium methosulfate, 5-Methylphenazinium methyl sulfate

>  <Target> (899)
Others

>  <Form> (899)
methosulfate

>  <CAS> (899)
299-11-6

>  <URL> (899)
http://selleckchem.com/products/phenazine-methosulfate.html

$$$$
S5056 Dinoprost tromethamine.cdx
csChFnd80/05312116332D

 33 32  0  0  0  0  0  0  0  0999 V2000
    2.2107    4.1880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0738    2.7935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9302    4.7497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4231    4.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    2.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1192    1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320    6.1175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231    6.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    1.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483    2.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    6.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938    1.3710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8624    6.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8229    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0658    6.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8683    0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2877    6.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1975    1.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2429    0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7127    6.2619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    8.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5720    0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    3.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    4.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6229    3.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8229    3.4760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0105    5.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3229    2.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0105    1.3760    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  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  8  1  6  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 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 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (900)
3721

>  <Formula> (900)
C24H45NO8

>  <MolWeight> (900)
475.616

>  <Cat> (900)
S5056

>  <Name> (900)
Dinoprost tromethamine

>  <Synonyms> (900)
Dinolytic, PGF2-alpha tham, Zinoprost, Prostin F2 alpha, Dinoprost Trometamol

>  <Target> (900)
Others

>  <Form> (900)
tromethamine

>  <CAS> (900)
38562-01-5

>  <URL> (900)
http://selleckchem.com/products/.html

$$$$
S5312  Urolithin A.cdx
csChFnd80/05312116332D

 17 19  0  0  0  0  0  0  0  0999 V2000
    6.0494    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0327    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2490    5.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2576    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    3.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4572    6.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  2  7  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  2  0  0  0  0
  5 15  2  0  0  0  0
 12 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (901)
3744

>  <Formula> (901)
C13H8O4

>  <MolWeight> (901)
228.20022

>  <Cat> (901)
S5312

>  <Synonyms> (901)
3,8-Dihydroxy Urolithin; 2',7-Dihydroxy-3,4-benzocoumarin

>  <Target> (901)
Autophagy

>  <Form> (901)
free base

>  <CAS> (901)
1143-70-0

>  <URL> (901)
http://selleckchem.com/products/urolithin-a.html

$$$$
S5215 Abacavir.cdx
csChFnd80/05312116332D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.8365    7.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313    6.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    8.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696    8.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612    5.9723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216    5.7174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    9.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    7.8220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883    7.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5889    4.6392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4106    6.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   10.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    3.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    5.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   11.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798    2.3738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9130    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421    1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
 10  5  1  1  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  1  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (902)
3754

>  <Formula> (902)
C14H18N6O

>  <MolWeight> (902)
286.33232

>  <Cat> (902)
S5215

>  <Name> (902)
Abacavir

>  <Synonyms> (902)
N/A

>  <Target> (902)
Reverse Transcriptase

>  <Form> (902)
free base

>  <CAS> (902)
136470-78-5

>  <URL> (902)
http://selleckchem.com/products/abacavir.html

$$$$
S5243 Ruxolitinib  Phosphate.cdx
csChFnd80/05312116332D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    6.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    6.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (903)
3755

>  <Formula> (903)
C17H21N6O4P

>  <MolWeight> (903)
404.360201

>  <Cat> (903)
S5243

>  <Name> (903)
Ruxolitinib Phosphate

>  <Synonyms> (903)
INCB018424, INC424

>  <Target> (903)
JAK

>  <Form> (903)
phosphate 

>  <CAS> (903)
1092939-17-7

>  <URL> (903)
http://selleckchem.com/products/ruxolitinib-phosphate.html

$$$$
S5313 SC66.cdx
csChFnd80/05312116332D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (904)
3761

>  <Formula> (904)
C18H16N2O

>  <MolWeight> (904)
276.33244

>  <Cat> (904)
S5313

>  <Name> (904)
SC66

>  <Synonyms> (904)
N/A

>  <Target> (904)
Akt

>  <Form> (904)
free base

>  <CAS> (904)
871361-88-5

>  <URL> (904)
http://selleckchem.com/products/sc66.html

$$$$
S5318 Acacetin.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (905)
3765

>  <Formula> (905)
C16H12O5

>  <MolWeight> (905)
284.26348

>  <Cat> (905)
S5318

>  <Name> (905)
Acacetin

>  <Synonyms> (905)
Linarigenin, 5,7-dihydroxy-4'-methoxyflavone, 4'-Methoxyapigenin

>  <Target> (905)
Immunology & Inflammation related

>  <Form> (905)
free base

>  <CAS> (905)
480-44-4

>  <URL> (905)
http://selleckchem.com/products/acacetin.html

$$$$
S5279 Fendiline hydrochloride.cdx
csChFnd80/05312116332D

 25 26  0  0  0  0  0  0  0  0999 V2000
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    2.4119    5.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (906)
3775

>  <Formula> (906)
C23H26ClN

>  <MolWeight> (906)
351.91224

>  <Cat> (906)
S5279

>  <Name> (906)
Fendiline hydrochloride

>  <Synonyms> (906)
N/A

>  <Target> (906)
Calcium Channel,Ras

>  <Form> (906)
hydrochloride 

>  <CAS> (906)
13636-18-5

>  <URL> (906)
http://selleckchem.com/products/fendiline-hydrochloride.html

$$$$
S5293 Nimustine Hydrochloride.cdx
csChFnd80/05312116332D

 19 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (907)
3781

>  <Formula> (907)
C9H14Cl2N6O2

>  <MolWeight> (907)
309.15246

>  <Cat> (907)
S5293

>  <Name> (907)
Nimustine Hydrochloride

>  <Synonyms> (907)
Nidran hydrochloride

>  <Target> (907)
DNA/RNA Synthesis

>  <Form> (907)
hydrochloride

>  <CAS> (907)
55661-38-6

>  <URL> (907)
http://selleckchem.com/products/nimustine-hydrochloride.html

$$$$
GSK'963.cdx
csChFnd80/05312116332D

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    0.0000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (908)
3819

>  <Formula> (908)
C14H18N2O

>  <MolWeight> (908)
230.30552

>  <Cat> (908)
S8642

>  <Name> (908)
GSK'963

>  <Synonyms> (908)
N/A

>  <Target> (908)
NF-¦ÊB,TNF-alpha

>  <Form> (908)
free base

>  <CAS> (908)
2049868-46-2

>  <URL> (908)
http://selleckchem.com/products/gsk963.html

$$$$
bpV (HOpic).cdx
csChFnd80/05312116332D

 18 19  0  0  0  0  0  0  0  0999 V2000
   13.5013    3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7137    1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9261    1.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9261    3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7137    3.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2576    1.3197    0.0000 V   0  1  0  0  0  0  0  0  0  0  0  0
   18.0805    2.4523    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.2576    3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    4.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5740    1.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2973    0.8461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.8603    0.0561    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.6374    1.5568    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.5711    0.8351    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7222   22.7687    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7687    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (909)
3820

>  <Formula> (909)
C6H4K2NO8V

>  <MolWeight> (909)
347.23596

>  <Cat> (909)
S8651

>  <Name> (909)
bpV (HOpic)

>  <Synonyms> (909)
Bisperoxovanadium(HOpic)

>  <Target> (909)
PTEN

>  <Form> (909)
potassium 

>  <CAS> (909)
722494-26-0

>  <URL> (909)
http://selleckchem.com/products/bpv-hopic.html

$$$$
79-6 (CID5721353, BCL6 inhibitor).cdx
csChFnd80/05312116332D

 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
    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
    4.9688    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    4.2967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    5.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    6.1293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785    4.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    7.4608    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9056    8.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994    7.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668    9.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4729    9.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    9.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035   10.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    8.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785    4.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8655    6.5196    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  2  0  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
  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
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 16 22  2  0  0  0  0
  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> (910)
3821

>  <Formula> (910)
C15H9BrN2O6S2

>  <MolWeight> (910)
457.27576

>  <Cat> (910)
S8250

>  <Name> (910)
79-6 (CID5721353, BCL6 inhibitor)

>  <Synonyms> (910)
N/A

>  <Target> (910)
Bcl-6

>  <CAS> (910)
301356-95-6

>  <URL> (910)
http://selleckchem.com/products/79-6-cid5721353-bcl6-inhibitor.html

$$$$
PK11007.cdx
csChFnd80/05312116332D

 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> (911)
3826

>  <Formula> (911)
C6H5ClN2O4S

>  <MolWeight> (911)
236.6329

>  <Cat> (911)
S8728

>  <Name> (911)
PK11007

>  <Synonyms> (911)
N/A

>  <Target> (911)
p53

>  <Form> (911)
free base

>  <CAS> (911)
38275-34-2

>  <URL> (911)
http://selleckchem.com/products/pk11007.html

$$$$
S3792 Guggulsterone E&Z.cdx
csChFnd80/05312116332D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6326    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
    4.8497    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    1.4077    0.0000 H   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
    9.0387    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 10 19  1  6  0  0  0
 12 20  1  1  0  0  0
  9 21  1  1  0  0  0
 11 22  1  6  0  0  0
  5 23  1  1  0  0  0
 17 24  2  0  0  0  0
 24 25  1  4  0  0  0
 16 26  2  0  0  0  0
M  END
>  <Mol_ID> (912)
3828

>  <Formula> (912)
C21H28O2

>  <MolWeight> (912)
312.44582

>  <Cat> (912)
S3792

>  <Name> (912)
Guggulsterone E&Z

>  <Synonyms> (912)
N/A

>  <Target> (912)
FXR

>  <Form> (912)
free base

>  <CAS> (912)
95975-55-6

>  <URL> (912)
http://selleckchem.com/products/guggulsterone.html

$$$$
S4853 Ecabet sodium.cdx
csChFnd80/05312116332D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4246    4.8817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6320    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    3.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2126    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    6.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    4.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    6.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.7894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6320    2.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    7.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    1.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    6.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    9.0901    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5207    1.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697    7.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357   10.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375    9.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375    9.0901    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2697    9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    6.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    2.1054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433    9.1157    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  1  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 27  1  6  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  6  0  0  0
  8 16  1  1  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
>  <Mol_ID> (913)
3836

>  <Formula> (913)
C20H27NaO5S

>  <MolWeight> (913)
402.48015

>  <Cat> (913)
S4853

>  <Name> (913)
Ecabet sodium

>  <Synonyms> (913)
TA-2711, TA-2711E

>  <Target> (913)
Others

>  <Form> (913)
sodium salt 

>  <CAS> (913)
86408-72-2

>  <URL> (913)
http://selleckchem.com/products/ecabet-sodium.html

$$$$
S5327 Meisoindigo.cdx
csChFnd80/05312116332D

 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
    1.2124    6.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (914)
3850

>  <Formula> (914)
C17H12N2O2

>  <MolWeight> (914)
276.28938

>  <Cat> (914)
S5327

>  <Name> (914)
Meisoindigo

>  <Synonyms> (914)
N-Methylisoindigotin, Methylisoindigotin, Dian III

>  <Target> (914)
Others

>  <Form> (914)
free base

>  <CAS> (914)
97207-47-1

>  <URL> (914)
http://selleckchem.com/products/meisoindigo.html

$$$$
S5362 Citicholine.cdx
csChFnd80/05312116332D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.8356    3.9789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6281    3.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9794    5.3740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4111    3.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    1.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0554    4.4646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3469    5.6739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9368    6.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1988    3.2609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    5.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    1.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4472    4.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9063    6.9547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0334    3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4175    2.9369    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.8093    2.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2884    1.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5446    4.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3876    1.5538    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   13.6718    2.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1330    0.9758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9725    0.2844    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.8080    1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0858    1.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2183    1.1304    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.0328    2.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3596    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (915)
3870

>  <Formula> (915)
C14H26N4O11P2

>  <MolWeight> (915)
488.323962

>  <Cat> (915)
S5362

>  <Name> (915)
Citicholine

>  <Synonyms> (915)
CDP-choline, cytidine 5'-diphosphocholine

>  <Target> (915)
Others

>  <Form> (915)
inner salt

>  <CAS> (915)
987-78-0

>  <URL> (915)
http://selleckchem.com/products/citicholine.html

$$$$
S5426 Bromopyruvic acid.cdx
csChFnd80/05312116332D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (916)
3898

>  <Formula> (916)
C3H3BrO3

>  <MolWeight> (916)
166.95812

>  <Cat> (916)
S5426

>  <Name> (916)
Bromopyruvic acid

>  <Synonyms> (916)
3-Bromopyruvic acid, 3-Bromopyruvate

>  <Target> (916)
Others

>  <Form> (916)
free base

>  <CAS> (916)
1113-59-3

>  <URL> (916)
http://selleckchem.com/products/bromopyruvic-acid.html

$$$$
S5452 Sanguinarine chloride.cdx
csChFnd80/05312116332D

 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> (917)
3916

>  <Formula> (917)
C20H14ClNO4

>  <MolWeight> (917)
367.78246

>  <Cat> (917)
S5452

>  <Name> (917)
Sanguinarine chloride

>  <Synonyms> (917)
N/A

>  <Target> (917)
phosphatase

>  <Form> (917)
chloride 

>  <CAS> (917)
5578-73-4

>  <URL> (917)
http://selleckchem.com/products/sanguinarine-chloride.html

$$$$
S5455 Akebia saponin D.cdx
csChFnd80/05312116332D

 67 74  0  0  0  0  0  0  0  0999 V2000
    1.4853   10.4502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2806    9.0591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3608    8.1737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6512    8.6803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8528   10.0707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757   10.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9535    9.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9535    8.4899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1713    7.7946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3941    8.4899    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3941    9.8668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1713   10.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6119    7.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8346    8.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8346    9.8668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6119   10.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0573   10.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0573   11.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8346   12.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6119   11.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2750    9.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4979   10.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4979   11.9393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2750   12.6302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7156   12.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7156   14.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4979   14.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2750   14.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3462    7.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6568    7.5238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7023    8.4336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4293    9.8126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1060   10.2797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0689    9.3751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8303    2.2839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.1522    1.8227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1838    2.7342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.9016    4.1115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5839    4.5752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5440    3.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   11.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310    7.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7989    1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5056    2.2731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9340    6.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4650   10.7164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1559    6.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4301    0.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9415    5.0279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0131    7.9593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8330   11.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0765    6.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3941   11.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8237   11.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4029   15.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5927   15.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7156   11.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7499    9.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9016   11.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2665    6.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7506    5.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0573    9.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 67  1  1  0  0  0
M  END
>  <Mol_ID> (918)
3919

>  <Formula> (918)
C47H76O18

>  <MolWeight> (918)
929.09554

>  <Cat> (918)
S5455

>  <Name> (918)
Akebia saponin D

>  <Synonyms> (918)
Asperosaponin VI

>  <Target> (918)
Others

>  <Form> (918)
free base

>  <CAS> (918)
39524-08-8

>  <URL> (918)
http://selleckchem.com/products/akebia-saponin-d.html

$$$$
S5456 Isobavachalcone.cdx
csChFnd80/05312116332D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2942    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2942    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5155    1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0733    4.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7237    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6313    1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9320    1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    4.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1404    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3613    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1404    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (919)
3920

>  <Formula> (919)
C20H20O4

>  <MolWeight> (919)
324.3704

>  <Cat> (919)
S5456

>  <Name> (919)
Isobavachalcone

>  <Synonyms> (919)
Corylifolinin

>  <Target> (919)
Anti-infection

>  <Form> (919)
free base

>  <CAS> (919)
20784-50-3

>  <URL> (919)
http://selleckchem.com/products/isobavachalcone.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/05312116332D

 44 47  0  0  0  0  0  0  0  0999 V2000
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    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
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   10.9036    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9122    9.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3387    5.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7635    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1883    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 20  1  6  0  0  0
 17 20  1  1  0  0  0
 31 32  1  0  0  0  0
 15 31  1  1  0  0  0
 18 33  1  6  0  0  0
 35 36  1  0  0  0  0
 34 35  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
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 19 34  1  1  0  0  0
 16  5  1  6  0  0  0
M  END
>  <Mol_ID> (920)
3922

>  <Formula> (920)
C29H36O15

>  <MolWeight> (920)
624.58714

>  <Cat> (920)
S5458

>  <Name> (920)
Verbascoside

>  <Synonyms> (920)
Acteoside, Kusaginin

>  <Target> (920)
Immunology & Inflammation related

>  <Form> (920)
free base

>  <CAS> (920)
61276-17-3

>  <URL> (920)
http://selleckchem.com/products/verbascoside.html

$$$$
S5465 Morroniside.cdx
csChFnd80/05312116332D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  1 29  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 30  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
 14  7  1  1  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  1  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  6  0  0  0
 21 24  1  0  0  0  0
 21 25  1  1  0  0  0
 22 26  1  1  0  0  0
 22 24  1  0  0  0  0
 24 27  1  6  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (921)
3929

>  <Formula> (921)
C17H26O11

>  <MolWeight> (921)
406.38174

>  <Cat> (921)
S5465

>  <Name> (921)
Morroniside

>  <Synonyms> (921)
N/A

>  <Target> (921)
Others

>  <Form> (921)
free base

>  <CAS> (921)
25406-64-8

>  <URL> (921)
http://selleckchem.com/products/morroniside.html

$$$$
S5554 Lanatoside C.cdx
csChFnd80/05312116332D

 72 80  0  0  0  0  0  0  0  0999 V2000
   27.7632   15.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.7632   16.8217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5586   14.7207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0955   14.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9166   14.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0955   17.2577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5586   17.5267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.9166   18.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3415   15.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   25.3415   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7109   19.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8633   19.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2690   11.9148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.5577    4.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    7.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1361    6.3163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1361    4.9069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3406    2.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    4.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    3.5108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7746    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    0.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975    4.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    2.1011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2804    3.5108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4975    1.3966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9193    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0637    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5586   16.1173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2136   14.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  5  1  1  0  0  0
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  2  7  1  0  0  0  0
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  9 13  1  0  0  0  0
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 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
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M  END
>  <Mol_ID> (922)
3968

>  <Formula> (922)
C49H76O20

>  <MolWeight> (922)
985.11574

>  <Cat> (922)
S5554

>  <Name> (922)
Lanatoside C

>  <Synonyms> (922)
N/A

>  <Target> (922)
ATPase

>  <Form> (922)
free base

>  <CAS> (922)
17575-22-3

>  <URL> (922)
http://selleckchem.com/products/lanatoside-c.html

$$$$
S5558 D-Pantothenate Sodium.cdx
csChFnd80/05312116332D

 16 14  0  0  0  0  0  0  0  0999 V2000
    9.6333    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8458    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6333    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5458    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0582    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1458    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2084    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4209    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9458    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9960    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0335    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (923)
3972

>  <Formula> (923)
C9H16NNaO5

>  <MolWeight> (923)
241.21681

>  <Cat> (923)
S5558

>  <Name> (923)
D-Pantothenate Sodium

>  <Synonyms> (923)
N/A

>  <Target> (923)
Vitamin

>  <Form> (923)
sodium salt

>  <CAS> (923)
867-81-2

>  <URL> (923)
http://selleckchem.com/products/d-pantothenate-sodium.html

$$$$
S5579 Chelidonic acid.cdx
csChFnd80/05312116332D

 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> (924)
3985

>  <Formula> (924)
C7H4O6

>  <MolWeight> (924)
184.10306

>  <Cat> (924)
S5579

>  <Name> (924)
Chelidonic acid

>  <Synonyms> (924)
Jerva acid, Jervaic acid, ¦Ã-Pyrone-2,6-dicarboxylic acid

>  <Target> (924)
Immunology & Inflammation related

>  <Form> (924)
free base

>  <CAS> (924)
99-32-1

>  <URL> (924)
http://selleckchem.com/products/chelidonic-acid.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/05312116332D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.6898    3.6556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    5.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    5.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023    5.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    5.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3232    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    2.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3350    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3718    0.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    1.2746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2025    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    1.2572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9  1  1  1  0  0  0
M  END
>  <Mol_ID> (925)
3987

>  <Formula> (925)
C9H14ClN3O5

>  <MolWeight> (925)
279.67756

>  <Cat> (925)
S5582

>  <Name> (925)
Cytarabine hydrochloride

>  <Synonyms> (925)
N/A

>  <Target> (925)
DNA/RNA Synthesis

>  <Form> (925)
hydrochloride 

>  <CAS> (925)
69-74-9

>  <URL> (925)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S5584 Citronellol.cdx
csChFnd80/05312116332D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (926)
3989

>  <Formula> (926)
C10H20O

>  <MolWeight> (926)
156.2652

>  <Cat> (926)
S5584

>  <Name> (926)
Citronellol

>  <Synonyms> (926)
dihydrogeraniol, (¡À)-¦Â-Citronellol

>  <Target> (926)
Others

>  <Form> (926)
free base

>  <CAS> (926)
106-22-9

>  <URL> (926)
http://selleckchem.com/products/citronellol.html

$$$$
S5635 L-cysteine.cdx
csChFnd80/05312116332D

  7  6  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (927)
4010

>  <Formula> (927)
C3H7NO2S

>  <MolWeight> (927)
121.15818

>  <Cat> (927)
S5635

>  <Name> (927)
L-cysteine

>  <Synonyms> (927)
N/A

>  <Target> (927)
Others

>  <Form> (927)
free base

>  <CAS> (927)
 52-90-4

>  <URL> (927)
http://selleckchem.com/products/l-cysteine.html

$$$$
S5240 lenvatinib Mesylate.cdx
csChFnd80/05312116332D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492    6.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    2.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6798    2.6677    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6798    4.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0798    2.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6798    1.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  2  0  0  0  0
 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
 14 26  1  0  0  0  0
 12 27  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  2  0  0  0  0
  3 28  1  0  0  0  0
  2 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 16 35  1  0  0  0  0
M  END
>  <Mol_ID> (928)
4025

>  <Formula> (928)
C22H23ClN4O7S

>  <MolWeight> (928)
522.95862

>  <Cat> (928)
S5240

>  <Name> (928)
lenvatinib Mesylate

>  <Synonyms> (928)
N/A

>  <Target> (928)
VEGFR

>  <Form> (928)
Mesylate

>  <CAS> (928)
 857890-39-2

>  <URL> (928)
http://selleckchem.com/products/lenvatinib-mesylate.html

$$$$
S5272 Toceranib phosphate.cdx
csChFnd80/05312116332D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.6282    8.7151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9877    8.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0677    6.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    6.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8905    7.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2801    6.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2801    4.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4926    6.9472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7050    6.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9174    6.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1299    6.2472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4089    6.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3456    5.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6457    4.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2763    4.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4603    5.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571    9.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943    7.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754   10.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    9.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    8.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    8.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    7.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    7.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889    9.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578   10.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    9.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259   10.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5952    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3952    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 10 11  1  0  0  0  0
  8  9  1  0  0  0  0
  4 16  1  0  0  0  0
  2 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 22 27  2  0  0  0  0
 20 28  2  0  0  0  0
 24 29  1  0  0  0  0
 18 21  2  0  0  0  0
  5 18  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (929)
4030

>  <Formula> (929)
C22H28FN4O6P

>  <MolWeight> (929)
494.4530842

>  <Cat> (929)
S5272

>  <Name> (929)
Toceranib phosphate

>  <Synonyms> (929)
SU11654

>  <Target> (929)
PDGFR¦Â

>  <Form> (929)
phosphate 

>  <CAS> (929)
874819-74-6

>  <URL> (929)
http://selleckchem.com/products/.html

$$$$
S5373 Pseudolaric Acid B.cdx
csChFnd80/05312116332D

 32 34  0  0  0  0  0  0  0  0999 V2000
    7.1943    7.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1943    8.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3730    6.4101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2523    6.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943    5.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730    9.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4519    8.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8680    9.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6045    7.0731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8047    7.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    6.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9944    4.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6045    8.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730   10.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523    9.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4625    6.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0939    6.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    7.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    5.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9944    3.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9729    4.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155    7.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    8.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    5.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4045    2.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3096    1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0204    2.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7678    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7412    1.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  3 32  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
  9 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  2  0  0  0  0
 15 18  2  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (930)
4040

>  <Formula> (930)
C23H28O8

>  <MolWeight> (930)
432.46362

>  <Cat> (930)
S5373

>  <Name> (930)
Pseudolaric Acid B

>  <Synonyms> (930)
N/A

>  <Target> (930)
p38

>  <Form> (930)
S5369

>  <CAS> (930)
82508-31-4 

>  <URL> (930)
http://selleckchem.com/products/.html

$$$$
S5405 Propylparaben.cdx
csChFnd80/05312116332D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6398    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    2.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    4.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7008    2.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (931)
4044

>  <Formula> (931)
C10H12O3

>  <MolWeight> (931)
180.20048

>  <Cat> (931)
S5405

>  <Name> (931)
Propylparaben

>  <Synonyms> (931)
4-Hydroxybenzoes?urepropylester

>  <Target> (931)
others

>  <CAS> (931)
94-13-3

>  <URL> (931)
http://selleckchem.com/products/.html

$$$$
S5712 Zofenopril calcium.cdx
csChFnd80/05312116332D

 59 64  0  0  0  0  0  0  0  0999 V2000
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4059

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S5712

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Zofenopril calcium

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calcium salt

>  <CAS> (932)
81938-43-4 

$$$$
S5559 Tetrahydropalmatine.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (933)
4068

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C21H25NO4

>  <MolWeight> (933)
355.4275

>  <Cat> (933)
S5559

>  <Name> (933)
Tetrahydropalmatine

>  <Form> (933)
free base

>  <CAS> (933)
2934-97-6

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/05312116332D

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4083

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C9H10O5

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S5550

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Ethyl gallate

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N/A

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NF-¦ÊB

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831-61-8

>  <URL> (934)
http://selleckchem.com/products/.html

$$$$
Apremilast (CC-10004).cdx
csChFnd80/05312116332D

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4099

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C22H24N2O7S

>  <MolWeight> (935)
460.50016

>  <Cat> (935)
S8034

>  <Name> (935)
Apremilast (CC-10004)
Apremilast (CC-10004)

>  <Synonyms> (935)
N/A

>  <Target> (935)
PDE

>  <Form> (935)
Free Base

>  <CAS> (935)
608141-41-9

>  <URL> (935)
http://www.selleckchem.com/products/apremilast-cc-10004.html

$$$$
S9374 2',5'-Dihydroxyacetophenone.cdx
csChFnd80/05312116332D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (936)
4122

>  <Formula> (936)
C8H8O3

>  <MolWeight> (936)
152.14732

>  <Cat> (936)
S9374

>  <Name> (936)
2',5'-Dihydroxyacetophenone

>  <CAS> (936)
490-78-8

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/05312116332D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4329    2.0759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6508    2.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2146    2.7692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4329    0.6931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8656    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    4.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    4.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    6.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6508    1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    1.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    5.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809    2.6481    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 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (937)
4124

>  <Formula> (937)
C15H24N2O2

>  <MolWeight> (937)
264.36326

>  <Cat> (937)
S9384

>  <Name> (937)
Sophocarpine Monohydrate

>  <Form> (937)
free base

>  <CAS> (937)
 145572-44-7

$$$$
S9408 Beta-Elemonic.cdx
csChFnd80/05312116332D

 35 38  0  0  0  0  0  0  0  0999 V2000
    7.3321    4.3025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0950    3.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    5.7025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6354    3.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122    4.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0950    2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6354    6.1612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0950    6.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321    7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4923    5.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812    3.6205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9122    5.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122    1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0155    7.4826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6812    2.2084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4621    4.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812    5.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3855    7.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0621    8.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4621    1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    3.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3631    6.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725    9.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441    8.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518    0.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7147    7.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7046    6.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0260    6.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3665    4.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812    0.7480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0354    6.1612    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  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 10  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
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  1  0  0  0
 16 21  1  0  0  0  0
 16 34  1  6  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  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
 22 26  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  2  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  8 35  1  1  0  0  0
M  END
>  <Mol_ID> (938)
4141

>  <Formula> (938)
C30H46O3

>  <MolWeight> (938)
454.68444

>  <Cat> (938)
S9408

>  <Name> (938)
Beta-Elemonic

>  <Form> (938)
free base

>  <CAS> (938)
28282-25-9

$$$$

csChFnd80/05312116332D

 41 45  0  0  0  0  0  0  0  0999 V2000
    7.8249    5.9644    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
    9.3742    9.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3499    7.1765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7047    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    2.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2722    5.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1247    7.1765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4617    3.2090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4049    8.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   10.8652    1.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8492    0.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7002    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
    2.4245    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124    7.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9384    9.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6937    7.1896    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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
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  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
  8 15  2  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
 10 26  1  6  0  0  0
 11 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
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 36 37  1  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> (939)
4143

>  <Formula> (939)
C32H40O8

>  <MolWeight> (939)
552.6552

>  <Cat> (939)
S9410

>  <Name> (939)
Euphorbia factor L1

>  <CAS> (939)
76376-43-7

$$$$
S9411 Liensinine.cdx
csChFnd80/05312116332D

 45 50  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4738   11.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6417   11.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8629    9.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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$$$$
S9412 Flavokawain B.cdx
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free base

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1775-97-9

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S9416 Triptonide.cdx
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Triptonide

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free base

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38647-11-9

$$$$
S9417 Homoplantaginin.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (944)
4158

>  <Formula> (944)
C16H14O5

>  <MolWeight> (944)
286.27936

>  <Cat> (944)
S9428

>  <Name> (944)
Brazilin

>  <Form> (944)
free base

>  <CAS> (944)
474-07-7

$$$$
S9431 Dehydrocorydalin.cdx
csChFnd80/05312116332D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (945)
4161

>  <Formula> (945)
C22H24NO4+

>  <MolWeight> (945)
366.43026

>  <Cat> (945)
S9431

>  <Name> (945)
Dehydrocorydalin

>  <Form> (945)
free base

>  <CAS> (945)
30045-16-0

$$$$

csChFnd80/05312116332D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (946)
4192

>  <Formula> (946)
C16H14O2

>  <MolWeight> (946)
238.28116

>  <Cat> (946)
S5851

>  <Name> (946)
4'-Methoxychalcone

>  <Synonyms> (946)
N/A

>  <Target> (946)
Others

>  <Form> (946)
Free Base

>  <CAS> (946)
959-23-9

>  <URL> (946)
http://www.selleckchem.com/products/4-methoxychalcone.html

$$$$

csChFnd80/05312116332D

 14 13  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (947)
4211

>  <Formula> (947)
C8H16N2O4

>  <MolWeight> (947)
204.22364

>  <Cat> (947)
S5905

>  <Name> (947)
Suberohydroxamic acid

>  <Synonyms> (947)
suberic bishydroxamic acid

>  <Target> (947)
HDAC

>  <Form> (947)
Free Base

>  <CAS> (947)
38937-66-5

>  <URL> (947)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/05312116332D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (948)
4217

>  <Formula> (948)
C21H16N2O2S

>  <MolWeight> (948)
360.42894

>  <Cat> (948)
S5913

>  <Name> (948)
Cambinol

>  <Synonyms> (948)
N/A

>  <Target> (948)
TNF-alpha

>  <Form> (948)
Free Base

>  <CAS> (948)
14513-15-6

>  <URL> (948)
http://www.selleckchem.com/products/cambinol.html

$$$$

csChFnd80/05312116332D

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>  <Mol_ID> (949)
4224

>  <Formula> (949)
C24H24N2O3

>  <MolWeight> (949)
388.45896

>  <Cat> (949)
S5920

>  <Name> (949)
CA-5f

>  <Synonyms> (949)
N/A

>  <Target> (949)
Autophagy

>  <Form> (949)
Free Base

>  <CAS> (949)
1370032-19-1

>  <URL> (949)
http://www.selleckchem.com/products/ca-5f.html

$$$$

csChFnd80/05312116332D

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M  END
>  <Mol_ID> (950)
4234

>  <Formula> (950)
C13H15N3O2S

>  <MolWeight> (950)
277.3421

>  <Cat> (950)
S5933

>  <Name> (950)
K 858

>  <Synonyms> (950)
N/A

>  <Target> (950)
Kinesin

>  <Form> (950)
Free Base

>  <CAS> (950)
72926-24-0

>  <URL> (950)
http://www.selleckchem.com/products/k858.html

$$$$

csChFnd80/05312116332D

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M  END
>  <Mol_ID> (951)
4249

>  <Formula> (951)
C13H12ClN3O2

>  <MolWeight> (951)
277.70628

>  <Cat> (951)
S8641

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Nec-1s (7-Cl-O-Nec1)

>  <Synonyms> (951)
Necrostatin-1 stable

>  <Target> (951)
TNF-alpha

>  <Form> (951)
Free Base

>  <CAS> (951)
852391-15-2

>  <URL> (951)
http://www.selleckchem.com/products/nec-1s-7-cl-o-nec1.html

$$$$

csChFnd80/05312116332D

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>  <Mol_ID> (952)
4255

>  <Formula> (952)
C20H21N3O5S

>  <MolWeight> (952)
415.46284

>  <Cat> (952)
S8714

>  <Name> (952)
INCB057643

>  <Synonyms> (952)
N/A

>  <Target> (952)
Epigenetic Reader Do

>  <Form> (952)
Free Base

>  <CAS> (952)
1820889-23-3

>  <URL> (952)
http://www.selleckchem.com/products/incb057643.html

$$$$

csChFnd80/05312116332D

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>  <Mol_ID> (953)
4259

>  <Formula> (953)
C25H25F3N6O4S

>  <MolWeight> (953)
562.5640096

>  <Cat> (953)
S8731

>  <Name> (953)
IACS-010759 (IACS-10759)

>  <Synonyms> (953)
N/A

>  <Target> (953)
Others

>  <Form> (953)
Free Base

>  <CAS> (953)
1570496-34-2

>  <URL> (953)
http://www.selleckchem.com/products/iacs-010759-iacs-10759.html

$$$$

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M  END
>  <Mol_ID> (954)
4262

>  <Formula> (954)
C30H30O12

>  <MolWeight> (954)
582.552

>  <Cat> (954)
S8744

>  <Name> (954)
PHY34

>  <Synonyms> (954)
N/A

>  <Target> (954)
Autophagy

>  <Form> (954)
Free Base

>  <CAS> (954)
2130033-55-3

>  <URL> (954)
http://www.selleckchem.com/products/phy34.html

$$$$

csChFnd80/05312116332D

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M  END
>  <Mol_ID> (955)
4267

>  <Formula> (955)
C19H15N3O6S

>  <MolWeight> (955)
413.4039

>  <Cat> (955)
S8754

>  <Name> (955)
Alofanib(RPT835)

>  <Synonyms> (955)
N/A

>  <Target> (955)
FGFR

>  <Form> (955)
Free Base

>  <CAS> (955)
1612888-66-0

>  <URL> (955)
http://www.selleckchem.com/products/alofanib-rpt835.html

$$$$

csChFnd80/05312116332D

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M  END
>  <Mol_ID> (956)
4269

>  <Formula> (956)
C24H21BrFN5O2

>  <MolWeight> (956)
510.3582432

>  <Cat> (956)
S8757

>  <Name> (956)
Ripretinib (DCC-2618)

>  <Synonyms> (956)
N/A

>  <Target> (956)
c-Kit

>  <Form> (956)
Free Base

>  <CAS> (956)
1442472-39-0

>  <URL> (956)
http://www.selleckchem.com/products/ripretinib-dcc-2618.html

$$$$

csChFnd80/05312116332D

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M  END
>  <Mol_ID> (957)
4270

>  <Formula> (957)
C43H42N4O6

>  <MolWeight> (957)
710.81678

>  <Cat> (957)
S8759

>  <Name> (957)
S55746 (S 055746,BCL201)

>  <Synonyms> (957)
N/A

>  <Target> (957)
Bcl-2

>  <Form> (957)
Free Base

>  <CAS> (957)
1448584-12-0

>  <URL> (957)
http://www.selleckchem.com/products/s55746-s055746-bcl201.html

$$$$

csChFnd80/05312116332D

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 35 30  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <Mol_ID> (958)
4273

>  <Formula> (958)
C26H23FN8O

>  <MolWeight> (958)
482.5122232

>  <Cat> (958)
S8764

>  <Name> (958)
IITZ-01

>  <Synonyms> (958)
N/A

>  <Target> (958)
Autophagy

>  <Form> (958)
Free Base

>  <CAS> (958)
1807988-47-1

>  <URL> (958)
http://www.selleckchem.com/products/iitz-01.html

$$$$
S9002 L-Fucose.cdx
csChFnd80/05312116332D

 12 11  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
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M  END
>  <Mol_ID> (959)
4276

>  <Formula> (959)
C6H12O5

>  <MolWeight> (959)
164.15648

>  <Cat> (959)
S9002

>  <Name> (959)
L-Fucose

>  <Form> (959)
free base

>  <CAS> (959)
2438-80-4

$$$$
S9023 20S-Ginsenoside Rh2.cdx
csChFnd80/05312116332D

 48 52  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (960)
4284

>  <Formula> (960)
C36H62O8

>  <MolWeight> (960)
622.87268

>  <Cat> (960)
S9023

>  <Name> (960)
20S-Ginsenoside Rh2

>  <Form> (960)
free base

>  <CAS> (960)
78214-33-2

$$$$

csChFnd80/05312116332D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.1106    3.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (961)
4288

>  <Formula> (961)
C22H36O3

>  <MolWeight> (961)
348.51944

>  <Cat> (961)
S9033

>  <Name> (961)
Incensole acetate

>  <Form> (961)
free base

>  <CAS> (961)
34701-53-6

$$$$
S9054 Pectolinarin.cdx
csChFnd80/05312116332D

 44 48  0  0  0  0  0  0  0  0999 V2000
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$$$$
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14144-06-0

$$$$
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>  <CAS> (964)
102841-42-9

$$$$
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M  END
>  <Mol_ID> (965)
4324

>  <Formula> (965)
C21H20O6

>  <MolWeight> (965)
368.3799

>  <Cat> (965)
S9080

>  <Name> (965)
Anhydroicaritin

>  <Form> (965)
free base

>  <CAS> (965)
118525-40-9

$$$$
S9083 Rhapontin.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (966)
4327

>  <Formula> (966)
C21H24O9

>  <MolWeight> (966)
420.40986

>  <Cat> (966)
S9083

>  <Name> (966)
Rhapontin

>  <Form> (966)
free base

>  <CAS> (966)
155-58-8

$$$$
S9090 Corilagin.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (967)
4334

>  <Formula> (967)
C27H22O18

>  <MolWeight> (967)
634.45278

>  <Cat> (967)
S9090

>  <Name> (967)
Corilagin

>  <Form> (967)
free base

>  <CAS> (967)
23094-69-1

$$$$
S9094 Pogostone.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (968)
4338

>  <Formula> (968)
C12H16O4

>  <MolWeight> (968)
224.25304

>  <Cat> (968)
S9094

>  <Name> (968)
Pogostone

>  <Form> (968)
free base

>  <CAS> (968)
23800-56-8

$$$$
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csChFnd80/05312116332D

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free base

>  <CAS> (969)
26575-95-1

$$$$
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>  <Mol_ID> (970)
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>  <MolWeight> (970)
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>  <Cat> (970)
S9107

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Glycitein

>  <Form> (970)
free base

>  <CAS> (970)
40957-83-3

$$$$
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4349

>  <Formula> (971)
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>  <MolWeight> (971)
740.91766

>  <Cat> (971)
S9108

>  <Name> (971)
Timosaponin A3

>  <Form> (971)
free base

>  <CAS> (971)
41059-79-4

$$$$
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M  END
>  <Mol_ID> (972)
4355

>  <Formula> (972)
C44H70O16

>  <MolWeight> (972)
855.017

>  <Cat> (972)
S9114

>  <Name> (972)
Polyphyllin I

>  <Form> (972)
free base

>  <CAS> (972)
50773-41-6

$$$$
S9129 20(S)-Ginsenoside Rh1.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (973)
4366

>  <Formula> (973)
C36H62O9

>  <MolWeight> (973)
638.87208

>  <Cat> (973)
S9129

>  <Name> (973)
20(S)-Ginsenoside Rh1

>  <Form> (973)
free base

>  <CAS> (973)
63223-86-9

$$$$
S9136 Neochlorogenic acid.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (974)
4372

>  <Formula> (974)
C16H18O9

>  <MolWeight> (974)
354.30872

>  <Cat> (974)
S9136

>  <Name> (974)
Neochlorogenic acid

>  <Form> (974)
free base

>  <CAS> (974)
906-33-2

$$$$
S9141 Berbamine.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (975)
4377

>  <Formula> (975)
C37H40N2O6

>  <MolWeight> (975)
608.7233

>  <Cat> (975)
S9141

>  <Name> (975)
Berbamine

>  <Form> (975)
free base

>  <CAS> (975)
478-61-5

$$$$
S9154 Chelidonine.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (976)
4387

>  <Formula> (976)
C20H19NO5

>  <MolWeight> (976)
353.36856

>  <Cat> (976)
S9154

>  <Name> (976)
Chelidonine

>  <Form> (976)
free base

>  <CAS> (976)
476-32-4

$$$$
S9159 Momordin Ic.cdx
csChFnd80/05312116332D

 59 65  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (977)
4390

>  <Formula> (977)
C41H64O13

>  <MolWeight> (977)
764.93906

>  <Cat> (977)
S9159

>  <Name> (977)
Momordin Ic

>  <Form> (977)
free base

>  <CAS> (977)
96990-18-0

$$$$
S9160 Ziyu-glycoside I.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (978)
4391

>  <Formula> (978)
C41H66O13

>  <MolWeight> (978)
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>  <Cat> (978)
S9160

>  <Name> (978)
Ziyu-glycoside I

>  <Form> (978)
free base

>  <CAS> (978)
35286-58-9

$$$$
S9181 Periplocin.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (979)
4407

>  <Formula> (979)
C36H56O13

>  <MolWeight> (979)
696.82204

>  <Cat> (979)
S9181

>  <Name> (979)
Periplocin

>  <Form> (979)
free base

>  <CAS> (979)
13137-64-9

$$$$
S9184 Forsythoside B.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (980)
4410

>  <Formula> (980)
C34H44O19

>  <MolWeight> (980)
756.70176

>  <Cat> (980)
S9184

>  <Name> (980)
Forsythoside B

>  <Form> (980)
free base

>  <CAS> (980)
81525-13-5

$$$$
S9190 Oroxin B.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (981)
4415

>  <Formula> (981)
C27H30O15

>  <MolWeight> (981)
594.5181

>  <Cat> (981)
S9190

>  <Name> (981)
Oroxin B

>  <Form> (981)
free base

>  <CAS> (981)
114482-86-9

$$$$
S9211 Eriocitrin.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (982)
4425

>  <Formula> (982)
C27H32O15

>  <MolWeight> (982)
596.53398

>  <Cat> (982)
S9211

>  <Name> (982)
Eriocitrin

>  <Form> (982)
free base

>  <CAS> (982)
13463-28-0

$$$$
S9221 Ferulaldehyde.cdx
csChFnd80/05312116332D

 14 14  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 10 13  2  0  0  0  0
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M  END
>  <Mol_ID> (983)
4431

>  <Formula> (983)
C10H10O3

>  <MolWeight> (983)
178.1846

>  <Cat> (983)
S9221

>  <Name> (983)
Ferulaldehyde

>  <Form> (983)
free base

>  <CAS> (983)
458-36-6

$$$$
S9227 Sinensetin.cdx
csChFnd80/05312116332D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (984)
4439

>  <Formula> (984)
C20H20O7

>  <MolWeight> (984)
372.3686

>  <Cat> (984)
S9227

>  <Name> (984)
Sinensetin

>  <Form> (984)
free base

>  <CAS> (984)
2306-27-6

$$$$
S9228 Schisandrin C.cdx
csChFnd80/05312116332D

 28 32  0  0  0  0  0  0  0  0999 V2000
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    3.4180    4.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6103    2.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252    3.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6937    3.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9712    5.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713    5.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187    3.8596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815    7.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6088    7.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0294    2.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1907    0.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010    2.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9624    7.0260    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1573    6.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280    5.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467    3.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9849    8.0015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4781    0.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3608    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2936    7.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    7.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4962    9.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 19  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 22  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (985)
4440

>  <Formula> (985)
C22H24O6

>  <MolWeight> (985)
384.42236

>  <Cat> (985)
S9228

>  <Name> (985)
Schisandrin C

>  <Form> (985)
free base

>  <CAS> (985)
61301-33-5

$$$$
S9243 Protosappanin B.cdx
csChFnd80/05312116332D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.6273    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0273    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3595    0.5848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    7.2397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    7.2397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    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
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  9  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5 13  2  0  0  0  0
 17 18  1  0  0  0  0
  7 17  1  6  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
  7 21  1  1  0  0  0
 11 22  1  0  0  0  0
M  END
>  <Mol_ID> (986)
4452

>  <Formula> (986)
C16H16O6

>  <MolWeight> (986)
304.29464

>  <Cat> (986)
S9243

>  <Name> (986)
Protosappanin B

>  <CAS> (986)
102036-29-3

$$$$
S9274 Isochlorogenic acid B.cdx
csChFnd80/05312116332D

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.2811    4.2150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4914    3.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7037    4.2037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7124    5.6037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5021    6.3112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2854    5.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032    4.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    5.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021    7.7112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983    2.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248    6.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248    7.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1372    8.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3497    7.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    8.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5621    8.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7745    7.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9868    8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9913    9.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7812   10.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5665    9.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2038   10.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1993    7.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9161    3.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1286    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3410    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5534    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1286    5.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7659    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7659    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9718    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1864    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1907    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9805    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3988    1.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9718    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  6  0  0  0
  5 10  1  1  0  0  0
  1 11  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 15 17  1  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 30 35  2  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 28 30  1  0  0  0  0
 25 26  1  0  0  0  0
  3 25  1  6  0  0  0
M  END
>  <Mol_ID> (987)
4473

>  <Formula> (987)
C25H24O12

>  <MolWeight> (987)
516.45086

>  <Cat> (987)
S9274

>  <Name> (987)
Isochlorogenic acid B

>  <Form> (987)
free base

>  <CAS> (987)
14534-61-3

$$$$
S9276 Alisol B.cdx
csChFnd80/05312116332D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.3050    5.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    3.3469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3050    4.0383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8584    7.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6861    6.7739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9637    6.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    4.0383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6126    5.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    3.3469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0725    6.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    5.4363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6526    1.9190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3484    6.5184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6126    3.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    1.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4395    4.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0335    7.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4500    4.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3863    7.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    4.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    3.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    6.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201    2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5049    4.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8824    5.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    4.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0867    8.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    0.4760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    2.7307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1559    8.0697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3316    6.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  8  1  2  0  0  0  0
 10  1  1  0  0  0  0
  2  3  1  0  0  0  0
 15  2  1  0  0  0  0
  2 24  1  6  0  0  0
  7  2  1  0  0  0  0
 14  3  1  0  0  0  0
  3 27  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  5  1  0  0  0  0
 28  6  1  0  0  0  0
  7 11  1  0  0  0  0
  9  7  1  0  0  0  0
  7 33  1  1  0  0  0
 16  8  1  0  0  0  0
 17  8  1  0  0  0  0
 12  9  1  0  0  0  0
 18  9  1  0  0  0  0
  9 30  1  1  0  0  0
 11 10  1  0  0  0  0
 11 26  1  1  0  0  0
 20 12  1  0  0  0  0
 12 32  1  6  0  0  0
 12 21  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  1  0  0  0
 16 14  1  0  0  0  0
 21 15  1  0  0  0  0
 19 17  1  0  0  0  0
 17 31  1  6  0  0  0
 25 18  1  0  0  0  0
 22 20  1  0  0  0  0
 22 25  1  0  0  0  0
 23 22  2  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
  5 36  1  6  0  0  0
  6 37  1  0  0  0  0
M  END
>  <Mol_ID> (988)
4476

>  <Formula> (988)
C30H48O4

>  <MolWeight> (988)
472.69972

>  <Cat> (988)
S9276

>  <Name> (988)
Alisol B

>  <Form> (988)
free base

>  <CAS> (988)
18649-93-9

$$$$

csChFnd80/05312116332D

 39 42  0  0  0  0  0  0  0  0999 V2000
    1.2489    5.0235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2436    3.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701    3.4642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6687    5.0145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4387    5.7223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4387    7.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    7.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    9.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    9.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450   11.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229   12.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103   11.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087    7.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006    5.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0886    4.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5684    5.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9790    2.4904    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
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  7  8  1  0  0  0  0
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  7 14  2  0  0  0  0
  4 15  1  0  0  0  0
 16 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 25  1  6  0  0  0
 19 25  1  6  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 16 28  2  0  0  0  0
 15 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
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  3 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
  1 38  1  6  0  0  0
 23 22  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
>  <Mol_ID> (989)
4478

>  <Formula> (989)
C31H38O7

>  <MolWeight> (989)
522.62922

>  <Cat> (989)
S9279

>  <Name> (989)
Euphorbia factor L3

>  <Form> (989)
free base

>  <CAS> (989)
218916-52-0

$$$$
S9280 Demethoxycurcumin.cdx
csChFnd80/05312116332D

 25 26  0  0  0  0  0  0  0  0999 V2000
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (990)
4479

>  <Formula> (990)
C20H18O5

>  <MolWeight> (990)
338.35392

>  <Cat> (990)
S9280

>  <Name> (990)
Demethoxycurcumin

>  <Form> (990)
free base

>  <CAS> (990)
22608-11-3

$$$$
S9286 Neobavaisoflavone.cdx
csChFnd80/05312116332D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.1058    7.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    6.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    6.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1048    8.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3235    4.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5245    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438    6.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    4.8735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553    9.0806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5259    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6438    8.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (991)
4485

>  <Formula> (991)
C20H18O4

>  <MolWeight> (991)
322.35452

>  <Cat> (991)
S9286

>  <Name> (991)
Neobavaisoflavone

>  <CAS> (991)
41060-15-5

$$$$
S9289 Astragalin.cdx
csChFnd80/05312116332D

 32 35  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   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
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    1.4000    0.0000 O   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
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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 11 14  1  0  0  0  0
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 16 13  1  1  0  0  0
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 20 24  1  0  0  0  0
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 22 26  2  0  0  0  0
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 24 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  6  0  0  0
 28 32  1  0  0  0  0
M  END
>  <Mol_ID> (992)
4488

>  <Formula> (992)
C21H20O11

>  <MolWeight> (992)
448.3769

>  <Cat> (992)
S9289

>  <Name> (992)
Astragalin

>  <Form> (992)
free base

>  <CAS> (992)
480-10-4

$$$$
S9292 Dictamnine.cdx
csChFnd80/05312116332D

 15 17  0  0  0  0  0  0  0  0999 V2000
    4.8501    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    4.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1816    2.3660    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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  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (993)
4490

>  <Formula> (993)
C12H9NO2

>  <MolWeight> (993)
199.20536

>  <Cat> (993)
S9292

>  <Name> (993)
Dictamnine

>  <Form> (993)
free base

>  <CAS> (993)
484-29-7

$$$$
S9295 Dauricine.cdx
csChFnd80/05312116332D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (994)
4493

>  <Formula> (994)
C38H44N2O6

>  <MolWeight> (994)
624.76576

>  <Cat> (994)
S9295

>  <Name> (994)
Dauricine

>  <Form> (994)
free base

>  <CAS> (994)
524-17-4

$$$$
S9302 Polyphyllin VI.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (995)
4498

>  <Formula> (995)
C39H62O13

>  <MolWeight> (995)
738.90178

>  <Cat> (995)
S9302

>  <Name> (995)
Polyphyllin VI

>  <Form> (995)
free base

>  <CAS> (995)
55916-51-3

$$$$
S9313 Atractylenolide III.cdx
csChFnd80/05312116332D

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>  <Mol_ID> (996)
4505

>  <Formula> (996)
C15H20O3

>  <MolWeight> (996)
248.3175

>  <Cat> (996)
S9313

>  <Name> (996)
Atractylenolide III

>  <Form> (996)
free base

>  <CAS> (996)
73030-71-4

$$$$
S9314 Atractylenolide II.cdx
csChFnd80/05312116332D

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  6  7  1  0  0  0  0
 13  6  1  0  0  0  0
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  9  6  1  0  0  0  0
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 10  7  1  0  0  0  0
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 12 10  2  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (997)
4506

>  <Formula> (997)
C15H20O2

>  <MolWeight> (997)
232.3181

>  <Cat> (997)
S9314

>  <Name> (997)
Atractylenolide II

>  <Form> (997)
free base

>  <CAS> (997)
73069-14-4

$$$$
S9315 Praeruptorin A.cdx
csChFnd80/05312116332D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8789    2.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807    4.2433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
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  4 10  1  0  0  0  0
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  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
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  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
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 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
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 19 24  1  0  0  0  0
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 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (998)
4507

>  <Formula> (998)
C21H22O7

>  <MolWeight> (998)
386.39518

>  <Cat> (998)
S9315

>  <Name> (998)
Praeruptorin A

>  <Form> (998)
free base

>  <CAS> (998)
73069-25-7

$$$$
S9321 Topotecan.cdx
csChFnd80/05312116332D

 31 35  0  0  0  0  0  0  0  0999 V2000
    8.0252    1.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    3.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    4.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    4.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    3.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2252    1.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1252    0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2252    4.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  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
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 18 21  1  0  0  0  0
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 25 26  1  0  0  0  0
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  6 24  1  0  0  0  0
  7 28  1  0  0  0  0
 19 29  1  6  0  0  0
 30 31  1  0  0  0  0
 19 30  1  1  0  0  0
M  END
>  <Mol_ID> (999)
4512

>  <Formula> (999)
C23H23N3O5

>  <MolWeight> (999)
421.44582

>  <Cat> (999)
S9321

>  <Name> (999)
Topotecan

>  <Form> (999)
free base

>  <CAS> (999)
123948-87-8

$$$$
S5600 Flavokawain A.cdx
csChFnd80/05312116332D

 23 24  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
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M  END
>  <Mol_ID> (1,000)
4576

>  <Formula> (1,000)
C18H18O5

>  <MolWeight> (1,000)
314.33252

>  <Cat> (1,000)
S5600

>  <Name> (1,000)
Flavokawain A

>  <Target> (1,000)
ABCG2

>  <Form> (1,000)
free base

>  <CAS> (1,000)
3420-72-2

>  <URL> (1,000)
http://selleckchem.com/products/.html

$$$$
S5706 Edetate Trisodium.cdx
csChFnd80/05312116332D

 23 19  0  0  0  0  0  0  0  0999 V2000
    9.7210    4.2185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,001)
4585

>  <Formula> (1,001)
C10H13N2Na3O8

>  <MolWeight> (1,001)
358.18813

>  <Cat> (1,001)
S5706

>  <Name> (1,001)
Edetate Trisodium

>  <Target> (1,001)
Others

>  <Form> (1,001)
free base

>  <CAS> (1,001)
150-38-9 

>  <URL> (1,001)
http://selleckchem.com/products/.html

$$$$
S9038 Calycosin.cdx
csChFnd80/05312116332D

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M  END
>  <Mol_ID> (1,006)
4665

>  <Formula> (1,006)
C22H27Cl2N7O2S

>  <MolWeight> (1,006)
524.46648

>  <Cat> (1,006)
S5254

>  <Name> (1,006)
Dasatinib hydrochloride

>  <Synonyms> (1,006)
BMS 354825 hydrochloride

>  <Target> (1,006)
Abl/Src

>  <Form> (1,006)
hydrochloride 

>  <CAS> (1,006)
854001-07-3

>  <URL> (1,006)
http://selleckchem.com/products/.html

$$$$
GI254023X.cdx
csChFnd80/05312116332D

 28 28  0  0  0  0  0  0  0  0999 V2000
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 10  9  1  1  0  0  0
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M  END
>  <Mol_ID> (1,007)
4669

>  <Formula> (1,007)
C21H33N3O4

>  <MolWeight> (1,007)
391.50442

>  <Cat> (1,007)
S8660

>  <Name> (1,007)
GI254023X

>  <Synonyms> (1,007)
GI 4023

>  <Target> (1,007)
Immunology & Inflammation related

>  <Form> (1,007)
free base

>  <CAS> (1,007)
260264-93-5

>  <URL> (1,007)
http://selleckchem.com/products/gi254023x.html

$$$$
S5711 Deracoxib.cdx
csChFnd80/05312116332D

 27 29  0  0  0  0  0  0  0  0999 V2000
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 15 16  2  0  0  0  0
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 21 24  2  0  0  0  0
 25 26  1  0  0  0  0
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M  END
>  <Mol_ID> (1,008)
4679

>  <Formula> (1,008)
C17H14F3N3O3S

>  <MolWeight> (1,008)
397.3715696

>  <Cat> (1,008)
S5711

>  <Name> (1,008)
Deracoxib

>  <Synonyms> (1,008)
SC-046

>  <Target> (1,008)
COX

>  <Form> (1,008)
free base

>  <CAS> (1,008)
169590-41-4 

>  <URL> (1,008)
http://selleckchem.com/products/deracoxib.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/05312116332D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6966    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 20 16  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 14  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,009)
4689

>  <Formula> (1,009)
C20H21N3O2

>  <MolWeight> (1,009)
335.39964

>  <Cat> (1,009)
S8049

>  <Name> (1,009)
Tubastatin A

>  <Target> (1,009)
others

>  <CAS> (1,009)
1252003-15-8

>  <URL> (1,009)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

csChFnd80/05312116332D

 20 20  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  2  5  1  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
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 11 16  2  0  0  0  0
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 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,010)
4717

>  <Formula> (1,010)
C11H9I3N2O4

>  <MolWeight> (1,010)
613.91357

>  <Cat> (1,010)
S4563

>  <Name> (1,010)
Diatrizoic acid

>  <Synonyms> (1,010)
Amidotrizoic acid, Diatrizoate

>  <Target> (1,010)
Others

>  <Form> (1,010)
Free Base

>  <CAS> (1,010)
117-96-4

>  <URL> (1,010)
http://www.selleckchem.com/products/diatrizoic-acid.html

$$$$

csChFnd80/05312116332D

 14 14  0  0  0  0  0  0  0  0999 V2000
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    7.2746    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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M  END
>  <Mol_ID> (1,011)
4736

>  <Formula> (1,011)
C12H12ClN

>  <MolWeight> (1,011)
205.68338

>  <Cat> (1,011)
S5604

>  <Name> (1,011)
Diphenylamine Hydrochloride

>  <Synonyms> (1,011)
N-Phenylbenzenamine, Anilinobenzene, C.I. 10355

>  <Target> (1,011)
Others

>  <Form> (1,011)
Hydrochloride

>  <CAS> (1,011)
537-67-7

>  <URL> (1,011)
http://www.selleckchem.com/products/diphenylamine-hydrochloride.html

$$$$

csChFnd80/05312116332D

 44 42  0  0  0  0  0  0  0  0999 V2000
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C26H52N6O11S

>  <MolWeight> (1,012)
656.78968

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>  <Name> (1,012)
Deferoxamine mesylate

>  <Synonyms> (1,012)
desferrioxamine B

>  <Target> (1,012)
Others

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mesylate

>  <CAS> (1,012)
138-14-7

>  <URL> (1,012)
http://www.selleckchem.com/products/deferoxamine-mesylate.html

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csChFnd80/05312116332D

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C6H8O7

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S5761

>  <Name> (1,013)
Citric acid

>  <Synonyms> (1,013)
N/A

>  <Target> (1,013)
Others

>  <Form> (1,013)
Free Base

>  <CAS> (1,013)
77-92-9

>  <URL> (1,013)
http://www.selleckchem.com/products/citric-acid.html

$$$$

csChFnd80/05312116332D

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>  <Mol_ID> (1,014)
4808

>  <Formula> (1,014)
C6H11NOS2

>  <MolWeight> (1,014)
177.28764

>  <Cat> (1,014)
S5771

>  <Name> (1,014)
sulforaphane

>  <Synonyms> (1,014)
N/A

>  <Target> (1,014)
Nrf2

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Free Base

>  <CAS> (1,014)
4478-93-7

>  <URL> (1,014)
http://www.selleckchem.com/products/sulforaphane.html

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csChFnd80/05312116332D

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>  <Mol_ID> (1,015)
4821

>  <Formula> (1,015)
C16H17BrN2S

>  <MolWeight> (1,015)
349.28858

>  <Cat> (1,015)
S5791

>  <Name> (1,015)
Cyclic Pifithrin-¦Á hydrobromide 

>  <Synonyms> (1,015)
N/A

>  <Target> (1,015)
p53

>  <Form> (1,015)
hydrobromide 

>  <CAS> (1,015)
511296-88-1

>  <URL> (1,015)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/05312116332D

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>  <Mol_ID> (1,016)
4822

>  <Formula> (1,016)
C22H21ClN2O3

>  <MolWeight> (1,016)
396.86674

>  <Cat> (1,016)
S5792

>  <Name> (1,016)
CID 2011756

>  <Synonyms> (1,016)
N/A

>  <Target> (1,016)
Serine/threonin kina

>  <Form> (1,016)
Free Base

>  <CAS> (1,016)
638156-11-3

>  <URL> (1,016)
http://www.selleckchem.com/products/cid-2011756.html

$$$$

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    8.6060    5.3327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    6.6641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4216    6.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9235    8.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3064    8.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1021    7.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4208    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1872    7.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.1009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9888    5.5516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  6  0  0  0
 17 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  1  0  0  0
 21 30  2  0  0  0  0
 12 31  1  6  0  0  0
  6 32  1  6  0  0  0
 10 33  1  1  0  0  0
  2 21  1  0  0  0  0
 13 34  1  1  0  0  0
 27 35  1  6  0  0  0
 14 36  1  6  0  0  0
 17 37  1  6  0  0  0
M  END
>  <Mol_ID> (1,017)
4824

>  <Formula> (1,017)
C26H43NO5

>  <MolWeight> (1,017)
449.62332

>  <Cat> (1,017)
S5794

>  <Name> (1,017)
Glycochenodeoxycholic acid

>  <Synonyms> (1,017)
Glycochenodeoxycholate, Chenodeoxycholylglycine, Glycine chenodeoxycholate

>  <Target> (1,017)
Others

>  <Form> (1,017)
Free Base

>  <CAS> (1,017)
640-79-9

>  <URL> (1,017)
http://www.selleckchem.com/products/glycochenodeoxycholic-acid.html

$$$$

csChFnd80/05312116332D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1999    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0308    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8538    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0308    2.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 21  2  0  0  0  0
 16 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,018)
4826

>  <Formula> (1,018)
C15H11Cl2NO3

>  <MolWeight> (1,018)
324.15874

>  <Cat> (1,018)
S5800

>  <Name> (1,018)
Alda 1

>  <Synonyms> (1,018)
N/A

>  <Target> (1,018)
Dehydrogenase

>  <Form> (1,018)
Free Base

>  <CAS> (1,018)
349438-38-6

>  <URL> (1,018)
http://www.selleckchem.com/products/alda-1.html

$$$$

csChFnd80/05312116332D

 10  8  0  0  0  0  0  0  0  0999 V2000
    1.2110    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    1.8955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    1.8955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    3.9955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  1  9  3  0  0  0  0
M  END
>  <Mol_ID> (1,019)
4836

>  <Formula> (1,019)
C5H10ClN3S

>  <MolWeight> (1,019)
179.671

>  <Cat> (1,019)
S5811

>  <Name> (1,019)
Kevetrin hydrochloride

>  <Synonyms> (1,019)
Thioureidobutyronitrile HCl

>  <Target> (1,019)
p53

>  <Form> (1,019)
hydrochloride

>  <CAS> (1,019)
66592-89-0

>  <URL> (1,019)
http://www.selleckchem.com/products/kevetrin-hydrochloride.html

$$$$

csChFnd80/05312116332D

 29 33  0  0  0  0  0  0  0  0999 V2000
    5.2594    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4718    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6842    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6842    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4718    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    5.5203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    9.7203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091   10.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3216    9.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5340   10.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5340   11.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3216   12.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091   11.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680    6.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7464   12.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 11  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,020)
4859

>  <Formula> (1,020)
C24H24N4O

>  <MolWeight> (1,020)
384.47356

>  <Cat> (1,020)
S8775

>  <Name> (1,020)
HS-1371

>  <Synonyms> (1,020)
N/A

>  <Target> (1,020)
Serine/threonin kina

>  <Form> (1,020)
Free Base

>  <CAS> (1,020)
2158197-70-5

>  <URL> (1,020)
http://www.selleckchem.com/products/hs-1371.html

$$$$

csChFnd80/05312116332D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.6052    5.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6052    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    5.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1138    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    3.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2464    2.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,021)
4862

>  <Formula> (1,021)
C19H21N3O3S

>  <MolWeight> (1,021)
371.45334

>  <Cat> (1,021)
S8789

>  <Name> (1,021)
SSE15206

>  <Synonyms> (1,021)
N/A

>  <Target> (1,021)
Microtubule Associat

>  <Form> (1,021)
Free Base

>  <CAS> (1,021)
1370046-40-4

>  <URL> (1,021)
http://www.selleckchem.com/products/sse15206.html

$$$$

csChFnd80/05312116332D

 37 42  0  0  0  0  0  0  0  0999 V2000
    2.1544    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5792    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8229    5.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7917    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,022)
4863

>  <Formula> (1,022)
C29H25N3O4S

>  <MolWeight> (1,022)
511.5915

>  <Cat> (1,022)
S8790

>  <Name> (1,022)
ML385

>  <Synonyms> (1,022)
N/A

>  <Target> (1,022)
Nrf2

>  <Form> (1,022)
Free Base

>  <CAS> (1,022)
846557-71-9

>  <URL> (1,022)
http://www.selleckchem.com/products/ml385.html

$$$$

csChFnd80/05312116332D

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M  END
>  <Mol_ID> (1,023)
4868

>  <Formula> (1,023)
C24H28O4

>  <MolWeight> (1,023)
380.47672

>  <Cat> (1,023)
S9201

>  <Name> (1,023)
Levistilide A

>  <Synonyms> (1,023)
Diligustilide

>  <Target> (1,023)
P-gp

>  <Form> (1,023)
Free Base

>  <CAS> (1,023)
88182-33-6

>  <URL> (1,023)
http://www.selleckchem.com/products/levistilide-a.html

$$$$

csChFnd80/05312116332D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,024)
4900

>  <Formula> (1,024)
C10H10O2

>  <MolWeight> (1,024)
162.1852

>  <Cat> (1,024)
S9482

>  <Name> (1,024)
2-methoxycinnamaldehyde

>  <Synonyms> (1,024)
O-methoxycinnamaldehyde

>  <Target> (1,024)
Others

>  <Form> (1,024)
Free Base

>  <CAS> (1,024)
1504-74-1

>  <URL> (1,024)
http://www.selleckchem.com/products/2-methoxycinnamaldehyde.html

$$$$

csChFnd80/05312116332D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,025)
4907

>  <Formula> (1,025)
C30H48O6

>  <MolWeight> (1,025)
504.69852

>  <Cat> (1,025)
S9502

>  <Name> (1,025)
Madecassic acid

>  <Synonyms> (1,025)
Brahmic acid

>  <Target> (1,025)
Immunology & Inflamm

>  <Form> (1,025)
Free Base

>  <CAS> (1,025)
2438-80-4

>  <URL> (1,025)
http://www.selleckchem.com/products/madecassic-acid.html

$$$$

csChFnd80/05312116332D

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M  END
>  <Mol_ID> (1,026)
4914

>  <Formula> (1,026)
C44H64O24

>  <MolWeight> (1,026)
976.96456

>  <Cat> (1,026)
S9511

>  <Name> (1,026)
Crocin I

>  <Synonyms> (1,026)
N/A

>  <Target> (1,026)
Others

>  <Form> (1,026)
Free Base

>  <CAS> (1,026)
94238-00-3

>  <URL> (1,026)
http://www.selleckchem.com/products/crocin-i.html

$$$$

csChFnd80/05312116332D

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M  END
>  <Mol_ID> (1,027)
4915

>  <Formula> (1,027)
C30H48O5

>  <MolWeight> (1,027)
488.69912

>  <Cat> (1,027)
S9514

>  <Name> (1,027)
Rotundic acid

>  <Synonyms> (1,027)
Rutundic acid

>  <Target> (1,027)
Others

>  <Form> (1,027)
Free Base

>  <CAS> (1,027)
20137-37-5

>  <URL> (1,027)
http://www.selleckchem.com/products/rotundic-acid.html

$$$$

csChFnd80/05312116332D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,028)
4921

>  <Formula> (1,028)
C30H48O4

>  <MolWeight> (1,028)
472.69972

>  <Cat> (1,028)
S9562

>  <Name> (1,028)
Pomolic acid

>  <Synonyms> (1,028)
N/A

>  <Target> (1,028)
Others

>  <Form> (1,028)
Free Base

>  <CAS> (1,028)
13849-91-7

>  <URL> (1,028)
http://www.selleckchem.com/products/pomolic-acid.html

$$$$

csChFnd80/05312116332D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,029)
4928

>  <Formula> (1,029)
C10H8O5

>  <MolWeight> (1,029)
208.16752

>  <Cat> (1,029)
S9503

>  <Name> (1,029)
Fraxetin

>  <Synonyms> (1,029)
7,8-dihydroxy-6-methoxy coumarin

>  <Target> (1,029)
Others

>  <Form> (1,029)
free base

>  <CAS> (1,029)
574-84-5

>  <URL> (1,029)
http://selleckchem.com/products/.html

$$$$

csChFnd80/05312116332D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    2.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111    2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    5.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7554    2.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2665    0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,030)
4962

>  <Formula> (1,030)
C15H24O

>  <MolWeight> (1,030)
220.35046

>  <Cat> (1,030)
S6202

>  <Name> (1,030)
Butylated hydroxytoluene

>  <Synonyms> (1,030)
dibutylhydroxytoluene, Dibutylated hydroxytoluene, AO-29, BHT

>  <Target> (1,030)
Others

>  <Form> (1,030)
free base

>  <CAS> (1,030)
128-37-0

>  <URL> (1,030)
http://www.selleck.cn/products/butylated-hydroxytoluene.html

$$$$

csChFnd80/05312116332D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 18  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,031)
5037

>  <Formula> (1,031)
C14H11Cl2NO2

>  <MolWeight> (1,031)
296.14864

>  <Cat> (1,031)
S6073

>  <Name> (1,031)
Diclofenac acid

>  <Synonyms> (1,031)
N/A

>  <Target> (1,031)
COX

>  <Form> (1,031)
free base

>  <CAS> (1,031)
15307-86-5

>  <URL> (1,031)
http://www.selleck.cn/products/diclofenac-acid.html

$$$$

csChFnd80/05312116332D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,032)
5045

>  <Formula> (1,032)
C7H9N5

>  <MolWeight> (1,032)
163.17986

>  <Cat> (1,032)
S6088

>  <Name> (1,032)
6-(Dimethylamino)purine

>  <Synonyms> (1,032)
N,N-Dimethyladenine

>  <Target> (1,032)
Serine/threonin kina

>  <Form> (1,032)
free base

>  <CAS> (1,032)
938-55-6

>  <URL> (1,032)
http://www.selleck.cn/products/6-dimethylamino-purine.html

$$$$

csChFnd80/05312116332D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.7178    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    3.4809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2714    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    5.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3656    4.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    4.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7154    4.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9517    3.4809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.2231    4.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3455    3.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5994    4.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8007    3.4548    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.0896    4.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8272    2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2909    3.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5186    4.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6936    3.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6936    1.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9210    4.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 11  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,033)
5056

>  <Formula> (1,033)
C29H50O2

>  <MolWeight> (1,033)
430.7061

>  <Cat> (1,033)
S6104

>  <Name> (1,033)
(¡À)-¦Á-Tocopherol

>  <Synonyms> (1,033)
N/A

>  <Target> (1,033)
Vitamin

>  <Form> (1,033)
free base

>  <CAS> (1,033)
10191-41-0

>  <URL> (1,033)
http://www.selleck.cn/products/tocopherol.html

$$$$

csChFnd80/05312116332D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  4  2  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
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,034)
5101

>  <Formula> (1,034)
C5H8O3

>  <MolWeight> (1,034)
116.11522

>  <Cat> (1,034)
S6243

>  <Name> (1,034)
Ethyl pyruvate

>  <Synonyms> (1,034)
CTI-01

>  <Target> (1,034)
Immunology & Inflamm

>  <Form> (1,034)
free base

>  <CAS> (1,034)
617-35-6

>  <URL> (1,034)
http://www.selleck.cn/products/ethyl-pyruvate.html

$$$$

csChFnd80/05312116332D

 21 20  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    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
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   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
   10.9119    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
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    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
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
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M  END
>  <Mol_ID> (1,035)
5120

>  <Formula> (1,035)
C15H26O6

>  <MolWeight> (1,035)
302.36334

>  <Cat> (1,035)
S6263

>  <Name> (1,035)
Glycerol Tributyrate

>  <Synonyms> (1,035)
Tributyrin

>  <Target> (1,035)
Others

>  <Form> (1,035)
free base

>  <CAS> (1,035)
60-01-5

>  <URL> (1,035)
http://www.selleck.cn/products/glycerol-tributyrate.html

$$$$

csChFnd80/05312116332D

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M  END
>  <Mol_ID> (1,036)
5186

>  <Formula> (1,036)
C26H42NNaO5

>  <MolWeight> (1,036)
471.60515

>  <Cat> (1,036)
S6355

>  <Name> (1,036)
Glycochenodeoxycholic acid sodium salt

>  <Synonyms> (1,036)
N/A

>  <Target> (1,036)
Others

>  <Form> (1,036)
sodium salt

>  <CAS> (1,036)
16564-43-5

>  <URL> (1,036)
http://www.selleck.cn/products/glycochenodeoxycholic-acid-sodium-salt.html

$$$$

csChFnd80/05312116332D

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M  END
>  <Mol_ID> (1,037)
5189

>  <Formula> (1,037)
C25H23FN8O2S2

>  <MolWeight> (1,037)
550.6309232

>  <Cat> (1,037)
S7564

>  <Name> (1,037)
SAR125844

>  <Synonyms> (1,037)
N/A

>  <Target> (1,037)
c-Met

>  <Form> (1,037)
free base

>  <CAS> (1,037)
1116743-46-4

>  <URL> (1,037)
http://www.selleck.cn/products/sar125844.html

$$$$

csChFnd80/05312116332D

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>  <Formula> (1,042)
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>  <MolWeight> (1,042)
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>  <Name> (1,042)
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>  <Synonyms> (1,042)
N/A

>  <Target> (1,042)
Autophagy

>  <Form> (1,042)
free base

>  <CAS> (1,042)
1462249-75-7

>  <URL> (1,042)
http://www.selleck.cn/products/pfk158.html

$$$$

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>  <Mol_ID> (1,043)
5199

>  <Formula> (1,043)
C31H39Cl2N5

>  <MolWeight> (1,043)
552.58086

>  <Cat> (1,043)
S8808

>  <Name> (1,043)
DC661

>  <Synonyms> (1,043)
N/A

>  <Target> (1,043)
Autophagy

>  <Form> (1,043)
free base

>  <CAS> (1,043)
1872387-43-3

>  <URL> (1,043)
http://www.selleck.cn/products/dc661.html

$$$$

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>  <Mol_ID> (1,044)
5226

>  <Formula> (1,044)
C52H54N4O12

>  <MolWeight> (1,044)
927.00476

>  <Cat> (1,044)
S6201

>  <Name> (1,044)
Malachite green

>  <Synonyms> (1,044)
Aniline green, Basic green 4, Diamond green B, Victoria green B

>  <Target> (1,044)
Others

>  <Form> (1,044)
free base

>  <CAS> (1,044)
2437-29-8

>  <URL> (1,044)
http://www.selleck.cn/products/malachite-green.html

$$$$

csChFnd80/05312116332D

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    2.4251    1.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    3.5009    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
  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
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,045)
5231

>  <Formula> (1,045)
C5H9NO4

>  <MolWeight> (1,045)
147.12926

>  <Cat> (1,045)
S6266

>  <Name> (1,045)
(S)-Glutamic acid

>  <Synonyms> (1,045)
L-Glutamic acid

>  <Target> (1,045)
GluR

>  <Form> (1,045)
free base

>  <CAS> (1,045)
56-86-0

>  <URL> (1,045)
http://www.selleck.cn/products/s-glutamic-acid.html

$$$$

csChFnd80/05312116332D

 27 30  0  0  0  0  0  0  0  0999 V2000
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    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    2.7927    0.0000 N   0  3  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
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0179    1.0772    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,046)
5243

>  <Formula> (1,046)
C21H19ClNO4+

>  <MolWeight> (1,046)
384.83286

>  <Cat> (1,046)
S1292

>  <Name> (1,046)
Chelerythrine Chloride

>  <Synonyms> (1,046)
N/A

>  <Target> (1,046)
PKC

>  <Form> (1,046)
Chloride

>  <CAS> (1,046)
3895-92-9

>  <URL> (1,046)
http://www.selleck.cn/products/Chelerythrine-chloride.html

$$$$

csChFnd80/05312116332D

 38 41  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   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
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   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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    8.4871    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6114    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
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 10 11  2  0  0  0  0
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 12 13  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
 16 19  1  0  0  0  0
 10 12  1  0  0  0  0
  1  8  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 33 34  1  0  0  0  0
 31 33  1  0  0  0  0
 35 36  1  0  0  0  0
 29 35  1  0  0  0  0
 32 37  1  0  0  0  0
 28 38  1  0  0  0  0
  4 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,047)
5250

>  <Formula> (1,047)
C26H31Cl2N7O3

>  <MolWeight> (1,047)
560.47544

>  <Cat> (1,047)
S2183

>  <Name> (1,047)
BGJ398 (NVP-BGJ398|Infigratinib)

>  <Synonyms> (1,047)
N/A

>  <Target> (1,047)
FGFR

>  <Form> (1,047)
Free Base

>  <CAS> (1,047)
872511-34-7

>  <URL> (1,047)
http://www.selleck.cn/products/bgj398-nvp-bgj398.html

$$$$

csChFnd80/05312116332D

 33 35  0  0  0  0  0  0  0  0999 V2000
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 11 12  2  0  0  0  0
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 26 22  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
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M  END
>  <Mol_ID> (1,048)
5253

>  <Formula> (1,048)
C22H21F4N3O4

>  <MolWeight> (1,048)
467.4134528

>  <Cat> (1,048)
S8821

>  <Name> (1,048)
GSK3179106

>  <Synonyms> (1,048)
N/A

>  <Target> (1,048)
c-RET

>  <Form> (1,048)
Free Base

>  <CAS> (1,048)
1627856-64-7

>  <URL> (1,048)
http://www.selleck.cn/products/gsk3179106.html

$$$$

csChFnd80/05312116332D

 33 36  0  0  0  0  0  0  0  0999 V2000
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Ferroptosis

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Free Base

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2271358-64-4

>  <URL> (1,049)
http://www.selleck.cn/products/uamc-3203.html

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555-60-2

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free base

>  <CAS> (1,051)
362003-83-6

>  <URL> (1,051)
http://www.selleck.cn/products/nvp-231.html

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TNF-alpha

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1956370-21-0

>  <URL> (1,052)
http://www.selleck.cn/products/ripa-56.html

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VEGFR

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211555-08-7

>  <URL> (1,053)
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1456551-16-8

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N/A

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CDK

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1704801-24-0

>  <URL> (1,060)
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309271-94-1

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M  END
>  <Mol_ID> (1,062)
6836

>  <Formula> (1,062)
C30H32ClFN2O

>  <MolWeight> (1,062)
491.0392832

>  <Cat> (1,062)
S6756

>  <Name> (1,062)
Siramesine HCl

>  <Synonyms> (1,062)
Lu 28-179 HCl

>  <Target> (1,062)
Others

>  <Form> (1,062)
Hydrochloride

>  <CAS> (1,062)
224177-60-0

>  <URL> (1,062)
http://www.selleck.cn/products/siramesine-hcl.html

$$$$

csChFnd80/05312116332D

 39 44  0  0  0  0  0  0  0  0999 V2000
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 35 39  1  0  0  0  0
 39 37  1  0  0  0  0
 36 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,063)
6842

>  <Formula> (1,063)
C29H31N7O3

>  <MolWeight> (1,063)
525.60154

>  <Cat> (1,063)
S8781

>  <Name> (1,063)
Selpercatinib (LOXO-292, ARRY-192)

>  <Synonyms> (1,063)
N/A

>  <Target> (1,063)
c-RET

>  <Form> (1,063)
Free Base

>  <CAS> (1,063)
2152628-33-4

>  <URL> (1,063)
http://www.selleck.cn/products/loxo-292.html

$$$$

csChFnd80/05312116332D

 30 34  0  0  0  0  0  0  0  0999 V2000
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 11 14  1  0  0  0  0
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 19 22  1  0  0  0  0
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 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,064)
6843

>  <Formula> (1,064)
C23H20N6O

>  <MolWeight> (1,064)
396.4445

>  <Cat> (1,064)
S8814

>  <Name> (1,064)
TAS6417

>  <Synonyms> (1,064)
N/A

>  <Target> (1,064)
EGFR

>  <Form> (1,064)
Free Base

>  <CAS> (1,064)
1661854-97-2

>  <URL> (1,064)
http://www.selleck.cn/products/tas6417.html

$$$$

csChFnd80/05312116332D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,065)
6844

>  <Formula> (1,065)
C19H13F5N6

>  <MolWeight> (1,065)
420.338736

>  <Cat> (1,065)
S8820

>  <Name> (1,065)
PTC596

>  <Synonyms> (1,065)
N/A

>  <Target> (1,065)
BMI-1

>  <Form> (1,065)
Free Base

>  <CAS> (1,065)
1610964-64-1

>  <URL> (1,065)
http://www.selleck.cn/products/ptc596.html

$$$$

csChFnd80/05312116332D

 27 28  0  0  0  0  0  0  0  0999 V2000
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392.96262

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N/A

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>  <CAS> (1,066)
2101315-36-8

>  <URL> (1,066)
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>  <Formula> (1,067)
C19H21Br2N3O

>  <MolWeight> (1,067)
467.19754

>  <Cat> (1,067)
S8865

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BAI1

>  <Synonyms> (1,067)
N/A

>  <Target> (1,067)
Bcl-2

>  <Form> (1,067)
Free Base

>  <CAS> (1,067)
335165-68-9

>  <URL> (1,067)
http://www.selleck.cn/products/bai1.html

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6856

>  <Formula> (1,068)
C35H35ClN6O5

>  <MolWeight> (1,068)
655.1426

>  <Cat> (1,068)
S8877

>  <Name> (1,068)
Imidazole ketone erastin

>  <Synonyms> (1,068)
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>  <Target> (1,068)
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>  <Form> (1,068)
Free Base

>  <CAS> (1,068)
1801530-11-9

>  <URL> (1,068)
http://www.selleck.cn/products/imidazole-ketone-erastin.html

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145781-92-6

>  <URL> (1,069)
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>  <Synonyms> (1,070)
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Nrf2

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Free Base

>  <CAS> (1,070)
218600-44-3

>  <URL> (1,070)
http://www.selleck.cn/products/bardoxolone.html

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C26H30F3N7O2

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AST-487

>  <Synonyms> (1,071)
N/A

>  <Target> (1,071)
FLT3

>  <Form> (1,071)
Free Base

>  <CAS> (1,071)
630124-46-8

>  <URL> (1,071)
http://www.selleck.cn/products/ast-487.html

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csChFnd80/05312116332D

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>  <Formula> (1,072)
C11H14ClN3O5

>  <MolWeight> (1,072)
303.69896

>  <Cat> (1,072)
S6670

>  <Name> (1,072)
GPNA

>  <Synonyms> (1,072)
N/A

>  <Target> (1,072)
Amino acid transporter

>  <Form> (1,072)
Free Base

>  <CAS> (1,072)
67953-08-6

>  <URL> (1,072)
http://www.selleck.cn/products/gpna.html

$$$$

csChFnd80/05312116332D

 23 23  0  0  0  0  0  0  0  0999 V2000
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 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,073)
6901

>  <Formula> (1,073)
C18H26O5

>  <MolWeight> (1,073)
322.39604

>  <Cat> (1,073)
S6674

>  <Name> (1,073)
Cytosporone B

>  <Synonyms> (1,073)
N/A

>  <Target> (1,073)
Others

>  <Form> (1,073)
Free Base

>  <CAS> (1,073)
321661-62-5

>  <URL> (1,073)
http://www.selleck.cn/products/cytosporone-b.html

$$$$

csChFnd80/05312116332D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,074)
6911

>  <Formula> (1,074)
C28H38N4O3

>  <MolWeight> (1,074)
478.62632

>  <Cat> (1,074)
S8812

>  <Name> (1,074)
CM272(CM-272)

>  <Synonyms> (1,074)
N/A

>  <Target> (1,074)
DNA Methyltransferase

>  <Form> (1,074)
Free Base

>  <CAS> (1,074)
1846570-31-7

>  <URL> (1,074)
http://www.selleck.cn/products/cm272-cm-272.html

$$$$

csChFnd80/05312116332D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,075)
6917

>  <Formula> (1,075)
C21H23N4O7PS2

>  <MolWeight> (1,075)
538.533681

>  <Cat> (1,075)
S8927

>  <Name> (1,075)
GSK2983559 (compound 3)

>  <Synonyms> (1,075)
RIP2 kinase inhibitor 1,RIPK2-IN-1

>  <Target> (1,075)
RIP

>  <Form> (1,075)
Free Base

>  <CAS> (1,075)
1579965-12-0

>  <URL> (1,075)
http://www.selleck.cn/products/gsk2983559-compound-3.html

$$$$

csChFnd80/05312116332D

 59 64  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (1,076)
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>  <Cat> (1,076)
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>  <Name> (1,076)
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>  <Synonyms> (1,076)
N/A

>  <Target> (1,076)
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>  <Form> (1,076)
Free Base

>  <CAS> (1,076)
62025-49-4

>  <URL> (1,076)
http://www.selleck.cn/products/ginsenoside-f2.html

$$$$

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>  <Formula> (1,077)
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>  <Cat> (1,077)
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>  <Synonyms> (1,077)
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>  <Target> (1,077)
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>  <Form> (1,077)
Free Base

>  <CAS> (1,077)
20311-51-7

>  <URL> (1,077)
http://www.selleck.cn/products/solamargine.html

$$$$

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>  <Mol_ID> (1,078)
6927

>  <Formula> (1,078)
C28H34O14

>  <MolWeight> (1,078)
594.56116

>  <Cat> (1,078)
S9235

>  <Name> (1,078)
Didymin

>  <Synonyms> (1,078)
Neoponcirin, Isosakuranetin-7-O-rutinoside

>  <Target> (1,078)
p53

>  <Form> (1,078)
Free Base

>  <CAS> (1,078)
14259-47-3

>  <URL> (1,078)
http://www.selleck.cn/products/didymin.html

$$$$

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6929

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C30H38O11

>  <MolWeight> (1,079)
574.61612

>  <Cat> (1,079)
S9305

>  <Name> (1,079)
Toosendanin

>  <Synonyms> (1,079)
N/A

>  <Target> (1,079)
Others

>  <Form> (1,079)
Free Base

>  <CAS> (1,079)
58812-37-6

>  <URL> (1,079)
http://www.selleck.cn/products/toosendanin.html

$$$$

csChFnd80/05312116332D

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6934

>  <Formula> (1,080)
C18H16N2O3

>  <MolWeight> (1,080)
308.33124

>  <Cat> (1,080)
S2307

>  <Name> (1,080)
Roquinimex

>  <Synonyms> (1,080)
FCF 89, Linomide, LS 2616

>  <Target> (1,080)
Immunology & Inflammation related

>  <Form> (1,080)
Free Base

>  <CAS> (1,080)
84088-42-6

>  <URL> (1,080)
http://www.selleck.cn/products/roquinimex.html

$$$$

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 30 32  1  0  0  0  0
  3 37  1  1  0  0  0
  2 38  1  1  0  0  0
M  END
>  <Mol_ID> (1,081)
6945

>  <Formula> (1,081)
C23H30Cl2NNa2O6P

>  <MolWeight> (1,081)
564.346701

>  <Cat> (1,081)
S2441

>  <Name> (1,081)
Estramustine phosphate sodium

>  <Synonyms> (1,081)
EMP, Emcyt, Estracyt

>  <Target> (1,081)
Microtubule Associated

>  <Form> (1,081)
Phosphate sodium

>  <CAS> (1,081)
52205-73-9

>  <URL> (1,081)
http://www.selleck.cn/products/estramustine-phosphate-sodium.html

$$$$

csChFnd80/05312116332D

 17 17  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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  9  2  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,082)
6948

>  <Formula> (1,082)
C13H18N2O2

>  <MolWeight> (1,082)
234.29422

>  <Cat> (1,082)
S2465

>  <Name> (1,082)
CPI-1189

>  <Synonyms> (1,082)
REN 1654,REN 1189

>  <Target> (1,082)
TNF-alpha

>  <Form> (1,082)
Free Base

>  <CAS> (1,082)
183619-38-7

>  <URL> (1,082)
http://www.selleck.cn/products/cpi-1189.html

$$$$

csChFnd80/05312116332D

 21 24  0  0  0  0  0  0  0  0999 V2000
    6.2497    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0746    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
 10 12  1  0  0  0  0
  5 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
 18 20  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,083)
6959

>  <Formula> (1,083)
C12H15N3O6

>  <MolWeight> (1,083)
297.264

>  <Cat> (1,083)
S2427

>  <Name> (1,083)
Triglycidyl Isocyanurate (Teroxirone)

>  <Synonyms> (1,083)
Tris(2,3-epoxypropyl) Isocyanurate, TGI, TGIC

>  <Target> (1,083)
p53

>  <Form> (1,083)
Free Base

>  <CAS> (1,083)
2451-62-9

>  <URL> (1,083)
http://www.selleckchem.com/products/triglycidyl-isocyanurat.html

$$$$

csChFnd80/05312116332D

 14 13  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
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    5.3622    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    0.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
  7 10  1  0  0  0  0
  4 10  1  0  0  0  0
  2 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,084)
6960

>  <Formula> (1,084)
C8H18N2O3S

>  <MolWeight> (1,084)
222.30512

>  <Cat> (1,084)
S2433

>  <Name> (1,084)
DL-Buthionine-Sulfoximine

>  <Synonyms> (1,084)
BSO, DL-Buthionine-(S,R)-sulfoximine

>  <Target> (1,084)
Others

>  <Form> (1,084)
Free Base

>  <CAS> (1,084)
5072-26-4

>  <URL> (1,084)
http://www.selleckchem.com/products/dl-buthionine-sulfoximine.html

$$$$

csChFnd80/05312116332D

 34 39  0  0  0  0  0  0  0  0999 V2000
    2.9373   12.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   12.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   13.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   14.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   14.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373   13.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047   10.8425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699   10.8425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.9196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2904    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 10  1  0  0  0  0
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 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
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 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
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 20 17  1  0  0  0  0
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 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 21  2  0  0  0  0
 30 32  1  0  0  0  0
  5 33  1  0  0  0  0
  4 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,085)
6966

>  <Formula> (1,085)
C21H20Cl2N10O

>  <MolWeight> (1,085)
499.3559

>  <Cat> (1,085)
S8894

>  <Name> (1,085)
SR-4835

>  <Synonyms> (1,085)
N/A

>  <Target> (1,085)
CDK

>  <Form> (1,085)
Free Base

>  <CAS> (1,085)
2387704-62-1

>  <URL> (1,085)
http://www.selleckchem.com/products/sr-4835.html

$$$$

csChFnd80/05312116332D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,086)
6967

>  <Formula> (1,086)
C16H19Cl2N3O4S

>  <MolWeight> (1,086)
420.31076

>  <Cat> (1,086)
S8900

>  <Name> (1,086)
SR18662 

>  <Synonyms> (1,086)
N/A

>  <Target> (1,086)
KLF

>  <Form> (1,086)
Free Base

>  <CAS> (1,086)
no cas

>  <URL> (1,086)
http://www.selleckchem.com/products/sr18662.html

$$$$

csChFnd80/05312116332D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.5382    3.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0923    2.7551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,096)
7021

>  <Formula> (1,096)
C18H16BrN5S

>  <MolWeight> (1,096)
414.32214

>  <Cat> (1,096)
S6821

>  <Name> (1,096)
Thiazolyl Blue

>  <Synonyms> (1,096)
MTT, Thiazolyl Blue Tetrazolium bromide, Methylthiazolyldiphenyl-tetrazolium bromide, Methylthialazol

>  <Target> (1,096)
Dyes

>  <Form> (1,096)
Free Base

>  <CAS> (1,096)
298-93-1

>  <URL> (1,096)
http://www.selleckchem.com/products/thiazolyl-blue.html

$$$$

csChFnd80/05312116332D

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M  END
>  <Mol_ID> (1,097)
7030

>  <Formula> (1,097)
C43H46F3N7O7S

>  <MolWeight> (1,097)
861.9282496

>  <Cat> (1,097)
S8888

>  <Name> (1,097)
GMB-475

>  <Synonyms> (1,097)
N/A

>  <Target> (1,097)
PROTAC

>  <Form> (1,097)
Free Base

>  <CAS> (1,097)
no cas

>  <URL> (1,097)
http://www.selleckchem.com/products/gmb-475.html

$$$$

csChFnd80/05312116332D

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M  END
>  <Mol_ID> (1,098)
7035

>  <Formula> (1,098)
C27H32F3IN2O2

>  <MolWeight> (1,098)
600.4548596

>  <Cat> (1,098)
S0096

>  <Name> (1,098)
S-Gboxin

>  <Synonyms> (1,098)
N/A

>  <Target> (1,098)
OXPHOS

>  <Form> (1,098)
Free Base

>  <CAS> (1,098)
2101317-21-7

>  <URL> (1,098)
http://www.selleckchem.com/products/s-gboxin.html

$$$$

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M  END
>  <Mol_ID> (1,099)
7037

>  <Formula> (1,099)
C19H18N4O4

>  <MolWeight> (1,099)
366.37062

>  <Cat> (1,099)
S0103

>  <Name> (1,099)
ML327

>  <Synonyms> (1,099)
N/A

>  <Target> (1,099)
c-Myc

>  <Form> (1,099)
Free Base

>  <CAS> (1,099)
1883510-31-3

>  <URL> (1,099)
http://www.selleckchem.com/products/ml327.html

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csChFnd80/05312116332D

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M  END
>  <Mol_ID> (1,100)
7055

>  <Formula> (1,100)
C21H18F3N5O

>  <MolWeight> (1,100)
413.3957296

>  <Cat> (1,100)
S0360

>  <Name> (1,100)
EGFR?Inhibitor

>  <Synonyms> (1,100)
N/A

>  <Target> (1,100)
EGFR

>  <Form> (1,100)
Free Base

>  <CAS> (1,100)
879127-07-8

>  <URL> (1,100)
http://www.selleckchem.com/products/egfr-inhibitor.html

$$$$

csChFnd80/05312116332D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,101)
7070

>  <Formula> (1,101)
C22H20Cl2N4O4

>  <MolWeight> (1,101)
475.3246

>  <Cat> (1,101)
S0788

>  <Name> (1,101)
ML210

>  <Synonyms> (1,101)
CID 49766530

>  <Target> (1,101)
Glutathione Peroxida

>  <Form> (1,101)
Free Base

>  <CAS> (1,101)
1360705-96-9

>  <URL> (1,101)
http://www.selleckchem.com/products/ml210.html

$$$$

csChFnd80/05312116332D

 27 30  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,102)
7072

>  <Formula> (1,102)
C23H22ClNO2

>  <MolWeight> (1,102)
379.87928

>  <Cat> (1,102)
S2121

>  <Name> (1,102)
Licofelone

>  <Synonyms> (1,102)
ML3000

>  <Target> (1,102)
COX

>  <Form> (1,102)
Free Base

>  <CAS> (1,102)
156897-06-2

>  <URL> (1,102)
http://www.selleckchem.com/products/licofelone.html

$$$$

csChFnd80/05312116332D

 26 28  0  0  0  0  0  0  0  0999 V2000
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7079

>  <Formula> (1,103)
C21H19NO3S

>  <MolWeight> (1,103)
365.44546

>  <Cat> (1,103)
S6615

>  <Name> (1,103)
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>  <Synonyms> (1,103)
N/A

>  <Target> (1,103)
COX

>  <Form> (1,103)
Free Base

>  <CAS> (1,103)
1226895-20-0

>  <URL> (1,103)
http://www.selleckchem.com/products/atb-346.html

$$$$

csChFnd80/05312116332D

 38 41  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,104)
7101

>  <Formula> (1,104)
C30H28O8

>  <MolWeight> (1,104)
516.53852

>  <Cat> (1,104)
S7862

>  <Name> (1,104)
Rottlerin

>  <Synonyms> (1,104)
Mallotoxin, NSC 56346, NSC 94525

>  <Target> (1,104)
PKC

>  <Form> (1,104)
Free Base

>  <CAS> (1,104)
82-08-6

>  <URL> (1,104)
http://www.selleckchem.com/products/rottlerin.html

$$$$

csChFnd80/05312116332D

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M  END
>  <Mol_ID> (1,105)
7115

>  <Formula> (1,105)
C11H13NOS

>  <MolWeight> (1,105)
207.29202

>  <Cat> (1,105)
S0023

>  <Name> (1,105)
K-Ras-IN-1

>  <Target> (1,105)
Ras

>  <Form> (1,105)
free base

>  <CAS> (1,105)
84783-01-7

>  <URL> (1,105)
http://www.selleckchem.com/products/k-ras-in-1.html

$$$$

csChFnd80/05312116332D

 26 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,106)
7122

>  <Formula> (1,106)
C16H10ClF6NO2

>  <MolWeight> (1,106)
397.6995192

>  <Cat> (1,106)
S0094

>  <Name> (1,106)
SR 0987

>  <Target> (1,106)
ROR

>  <Form> (1,106)
free base

>  <CAS> (1,106)
303126-97-8

>  <URL> (1,106)
http://www.selleckchem.com/products/sr0987.html

$$$$

csChFnd80/05312116332D

 19 21  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,107)
7144

>  <Formula> (1,107)
C15H13ClN2O

>  <MolWeight> (1,107)
272.72952

>  <Cat> (1,107)
S0278

>  <Name> (1,107)
SU5614

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VEGFR

>  <Form> (1,107)
free base

>  <CAS> (1,107)
1055412-47-9

>  <URL> (1,107)
http://www.selleckchem.com/products/su5614.html

$$$$

csChFnd80/05312116332D

 21 23  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,108)
7145

>  <Formula> (1,108)
C16H18N2O2S

>  <MolWeight> (1,108)
302.39132

>  <Cat> (1,108)
S0279

>  <Name> (1,108)
Dimethylenastron

>  <Target> (1,108)
Kinesin

>  <Form> (1,108)
free base

>  <CAS> (1,108)
863774-58-7

>  <URL> (1,108)
http://www.selleckchem.com/products/dimethylenastron.html

$$$$

csChFnd80/05312116332D

 28 31  0  0  0  0  0  0  0  0999 V2000
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1196723-93-9

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VEGFR

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free base

>  <CAS> (1,110)
951151-97-6

>  <URL> (1,110)
http://www.selleckchem.com/products/jnj-38158471.html

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725247-18-7

>  <URL> (1,111)
http://www.selleckchem.com/products/xct-790.html

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>  <URL> (1,112)
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SC-43

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phosphatase

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free base

>  <CAS> (1,113)
1400989-25-4

>  <URL> (1,113)
http://www.selleckchem.com/products/sc-43.html

$$$$

csChFnd80/05312116332D

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7164

>  <Formula> (1,114)
C14H10N4O3S

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314.3192

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S0458

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KY1220

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Wnt/beta-catenin

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free base

>  <CAS> (1,114)
292168-79-7

>  <URL> (1,114)
http://www.selleckchem.com/products/ky1220.html

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csChFnd80/05312116332D

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7168

>  <Formula> (1,115)
C21H24N2O2

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336.42746

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S0507

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CBL0137

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NF-¦ÊB

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free base

>  <CAS> (1,115)
1197996-80-7

>  <URL> (1,115)
http://www.selleckchem.com/products/cbl-0137.html

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csChFnd80/05312116332D

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>  <Formula> (1,116)
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S0709

>  <Name> (1,116)
Tubastatin A TFA

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HDAC

>  <Form> (1,116)
trifluoroacetate

>  <CAS> (1,116)
1239262-52-2

>  <URL> (1,116)
http://www.selleckchem.com/products/tubastatin-a-tfa.html

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AUDA

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Epoxide Hydrolase

>  <Form> (1,117)
free base

>  <CAS> (1,117)
479413-70-2

>  <URL> (1,117)
http://www.selleckchem.com/products/auda.html

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csChFnd80/05312116332D

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7178

>  <Formula> (1,118)
C17H17N3O

>  <MolWeight> (1,118)
279.33638

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S0777

>  <Name> (1,118)
APX-115 free base

>  <Target> (1,118)
NADPH-oxidase

>  <Form> (1,118)
free base

>  <CAS> (1,118)
1270084-92-8

>  <URL> (1,118)
http://www.selleckchem.com/products/apx-115-free-base.html

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csChFnd80/05312116332D

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>  <Mol_ID> (1,119)
7180

>  <Formula> (1,119)
C11H15ClN4O4

>  <MolWeight> (1,119)
302.7142

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S0787

>  <Name> (1,119)
3-Deazaadenosine hydrochloride

>  <Target> (1,119)
TNF-alpha

>  <Form> (1,119)
hydrochloride

>  <CAS> (1,119)
86583-19-9

>  <URL> (1,119)
http://www.selleckchem.com/products/3-deazaadenosine-hydrochloride.html

$$$$

csChFnd80/05312116332D

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7182

>  <Formula> (1,120)
C28H29NO6

>  <MolWeight> (1,120)
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>  <Cat> (1,120)
S0818

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STAT3-IN-1

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STAT

>  <Form> (1,120)
free base

>  <CAS> (1,120)
2059952-75-7

>  <URL> (1,120)
http://www.selleckchem.com/products/stat3-in-1.html

$$$$

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>  <Formula> (1,121)
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Cucurbitacin IIb

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STAT

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free base

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50298-90-3

>  <URL> (1,121)
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M  END
>  <Mol_ID> (1,126)
7215

>  <Formula> (1,126)
C33H45NO11

>  <MolWeight> (1,126)
631.7105

>  <Cat> (1,126)
S3236

>  <Name> (1,126)
Mesaconitine

>  <Target> (1,126)
Calcium Channel

>  <Form> (1,126)
free base

>  <CAS> (1,126)
2752-64-9

>  <URL> (1,126)
http://www.selleckchem.com/products/mesaconitine.html

$$$$

csChFnd80/05312116332D

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M  END
>  <Mol_ID> (1,127)
7217

>  <Formula> (1,127)
C24H32O4

>  <MolWeight> (1,127)
384.50848

>  <Cat> (1,127)
S3238

>  <Name> (1,127)
Resibufogenin

>  <Target> (1,127)
RIP kinase

>  <Form> (1,127)
free base

>  <CAS> (1,127)
465-39-4

>  <URL> (1,127)
http://www.selleckchem.com/products/resibufogenin.html

$$$$

csChFnd80/05312116332D

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>  <Mol_ID> (1,128)
7222

>  <Formula> (1,128)
C14H14O4

>  <MolWeight> (1,128)
246.25856

>  <Cat> (1,128)
S3245

>  <Name> (1,128)
Nodakenetin

>  <Target> (1,128)
Carbohydrate Metabol

>  <Form> (1,128)
free base

>  <CAS> (1,128)
495-32-9

>  <URL> (1,128)
http://www.selleckchem.com/products/nodakenetin.html

$$$$

csChFnd80/05312116332D

 20 22  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,129)
7232

>  <Formula> (1,129)
C16H12O4

>  <MolWeight> (1,129)
268.26408

>  <Cat> (1,129)
S3256

>  <Name> (1,129)
Tectochrysin

>  <Target> (1,129)
NF-¦ÊB

>  <Form> (1,129)
free base

>  <CAS> (1,129)
520-28-5

>  <URL> (1,129)
http://www.selleckchem.com/products/tectochrysin.html

$$$$

csChFnd80/05312116332D

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>  <Cat> (1,130)
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>  <Name> (1,130)
Myrislignan

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Interleukins

>  <Form> (1,130)
free base

>  <CAS> (1,130)
171485-39-5

>  <URL> (1,130)
http://www.selleckchem.com/products/myrislignan.html

$$$$

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>  <Mol_ID> (1,131)
7241

>  <Formula> (1,131)
C27H30O15

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594.5181

>  <Cat> (1,131)
S3267

>  <Name> (1,131)
Kaempferol-3-O-rutinoside

>  <Target> (1,131)
Apoptosis related

>  <Form> (1,131)
free base

>  <CAS> (1,131)
17650-84-9

>  <URL> (1,131)
http://www.selleckchem.com/products/kaempferol-3-o-rutinoside.html

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csChFnd80/05312116332D

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7242

>  <Formula> (1,132)
C23H23NO6

>  <MolWeight> (1,132)
409.43182

>  <Cat> (1,132)
S3269

>  <Name> (1,132)
Acetylcorynoline

>  <Target> (1,132)
Anti-infection

>  <Form> (1,132)
free base

>  <CAS> (1,132)
18797-80-3

>  <URL> (1,132)
http://www.selleckchem.com/products/acetylcorynoline.html

$$$$

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7244

>  <Formula> (1,133)
C28H42O7

>  <MolWeight> (1,133)
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>  <Cat> (1,133)
S3271

>  <Name> (1,133)
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>  <Target> (1,133)
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>  <Form> (1,133)
free base

>  <CAS> (1,133)
38395-02-7

>  <URL> (1,133)
http://www.selleckchem.com/products/caudatin.html

$$$$

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7246

>  <Formula> (1,134)
C30H16O8

>  <MolWeight> (1,134)
504.44324

>  <Cat> (1,134)
S3273

>  <Name> (1,134)
Hypericin

>  <Target> (1,134)
MAO

>  <Form> (1,134)
free base

>  <CAS> (1,134)
548-04-9

>  <URL> (1,134)
http://www.selleckchem.com/products/hypericin.html

$$$$

csChFnd80/05312116332D

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>  <Mol_ID> (1,135)
7248

>  <Formula> (1,135)
C12H16O4

>  <MolWeight> (1,135)
224.25304

>  <Cat> (1,135)
S3275

>  <Name> (1,135)
Senkyunolide I

>  <Target> (1,135)
ERK

>  <Form> (1,135)
free base

>  <CAS> (1,135)
94596-28-8

>  <URL> (1,135)
http://www.selleckchem.com/products/senkyunolide-i.html

$$$$

csChFnd80/05312116332D

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>  <Mol_ID> (1,136)
7258

>  <Formula> (1,136)
C36H58O10

>  <MolWeight> (1,136)
650.83972

>  <Cat> (1,136)
S3287

>  <Name> (1,136)
Rosamultin

>  <Target> (1,136)
HIV Protease

>  <Form> (1,136)
free base

>  <CAS> (1,136)
88515-58-6

>  <URL> (1,136)
http://www.selleckchem.com/products/rosamultin.html

$$$$

csChFnd80/05312116332D

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>  <Mol_ID> (1,137)
7260

>  <Formula> (1,137)
C19H12O7

>  <MolWeight> (1,137)
352.29438

>  <Cat> (1,137)
S3289

>  <Name> (1,137)
Daphnoretin

>  <Target> (1,137)
PKC

>  <Form> (1,137)
free base

>  <CAS> (1,137)
2034-69-7

>  <URL> (1,137)
http://www.selleckchem.com/products/daphnoretin.html

$$$$

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   11.0995    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3119    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5223    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7328    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9432    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1536    4.8757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3660    4.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5785    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552    6.2708    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  3  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  2  0  0  0  0
 16 19  1  6  0  0  0
M  END
>  <Mol_ID> (1,138)
7262

>  <Formula> (1,138)
C17H24O2

>  <MolWeight> (1,138)
260.37126

>  <Cat> (1,138)
S3292

>  <Name> (1,138)
Falcarindiol

>  <Target> (1,138)
NOS

>  <Form> (1,138)
free base

>  <CAS> (1,138)
225110-25-8

>  <URL> (1,138)
http://www.selleckchem.com/products/falcarindiol.html

$$$$

csChFnd80/05312116332D

 30 32  0  0  0  0  0  0  0  0999 V2000
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 13 10  1  0  0  0  0
 10 14  1  1  0  0  0
  9 15  1  1  0  0  0
 11 16  1  1  0  0  0
 11 17  1  6  0  0  0
 16 18  1  0  0  0  0
  8 19  1  1  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 20 21  1  1  0  0  0
 25 26  1  6  0  0  0
 23 27  1  6  0  0  0
 24 28  1  1  0  0  0
 22 29  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,139)
7263

>  <Formula> (1,139)
C17H24O11

>  <MolWeight> (1,139)
404.36586

>  <Cat> (1,139)
S3293

>  <Name> (1,139)
Gardenoside

>  <Target> (1,139)
Interleukins

>  <Form> (1,139)
free base

>  <CAS> (1,139)
24512-62-7

>  <URL> (1,139)
http://www.selleckchem.com/products/gardenoside.html

$$$$

csChFnd80/05312116332D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.8927    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
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,140)
7264

>  <Formula> (1,140)
C16H17NO3

>  <MolWeight> (1,140)
271.31108

>  <Cat> (1,140)
S3294

>  <Name> (1,140)
Demethyl-Coclaurine

>  <Target> (1,140)
Adrenergic Receptor

>  <Form> (1,140)
free base

>  <CAS> (1,140)
5843-65-2

>  <URL> (1,140)
http://www.selleckchem.com/products/demethyl-coclaurine.html

$$$$

csChFnd80/05312116332D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.4951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 13  8  1  0  0  0  0
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 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 10 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,141)
7266

>  <Formula> (1,141)
C16H12O6

>  <MolWeight> (1,141)
300.26288

>  <Cat> (1,141)
S3296

>  <Name> (1,141)
Hispidulin

>  <Target> (1,141)
Pim

>  <Form> (1,141)
free base

>  <CAS> (1,141)
1447-88-7

>  <URL> (1,141)
http://www.selleckchem.com/products/hispidulin.html

$$$$

csChFnd80/05312116332D

 24 27  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,142)
7269

>  <Formula> (1,142)
C19H18NO4+

>  <MolWeight> (1,142)
324.35052

>  <Cat> (1,142)
S3299

>  <Name> (1,142)
Demethyleneberberine

>  <Target> (1,142)
Peroxidases

>  <Form> (1,142)
free base

>  <CAS> (1,142)
25459-91-0

>  <URL> (1,142)
http://www.selleckchem.com/products/demethyleneberberine.html

$$$$

csChFnd80/05312116332D

 29 31  0  0  0  0  0  0  0  0999 V2000
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30197-14-9

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4312-32-7

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1401728-56-0

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1617495-03-0

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   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 22  1  0  0  0  0
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 16 28  2  0  0  0  0
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 18 24  2  0  0  0  0
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 26 38  1  0  0  0  0
 27 29  1  0  0  0  0
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M  END
>  <Mol_ID> (1,147)
7297

>  <Formula> (1,147)
C30H30O8

>  <MolWeight> (1,147)
518.5544

>  <Cat> (1,147)
S6852

>  <Name> (1,147)
Gossypol

>  <Target> (1,147)
Dehydrogenase

>  <Form> (1,147)
free base

>  <CAS> (1,147)
303-45-7

>  <URL> (1,147)
http://www.selleckchem.com/products/gossypol.html

$$$$

csChFnd80/05312116332D

  7  5  0  0  0  0  0  0  0  0999 V2000
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  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,148)
7303

>  <Formula> (1,148)
C2H2NNaO3

>  <MolWeight> (1,148)
111.03195

>  <Cat> (1,148)
S6871

>  <Name> (1,148)
Sodium oxamate

>  <Target> (1,148)
LDH

>  <Form> (1,148)
Sodium

>  <CAS> (1,148)
565-73-1

>  <URL> (1,148)
http://www.selleckchem.com/products/sodium-oxamate.html

$$$$

csChFnd80/05312116332D

 34 36  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
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  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 10 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 29 30  1  0  0  0  0
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 32 27  1  0  0  0  0
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M  END
>  <Mol_ID> (1,149)
7305

>  <Formula> (1,149)
C25H28Cl2N4O3

>  <MolWeight> (1,149)
503.42082

>  <Cat> (1,149)
S6877

>  <Name> (1,149)
EOAI3402143

>  <Target> (1,149)
DUB

>  <Form> (1,149)
free base

>  <CAS> (1,149)
1699750-95-2

>  <URL> (1,149)
http://www.selleckchem.com/products/eoai3402143.html

$$$$

csChFnd80/05312116332D

 27 31  0  0  0  0  0  0  0  0999 V2000
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  6  8  1  0  0  0  0
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 13 18  1  0  0  0  0
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M  END
>  <Mol_ID> (1,150)
7308

>  <Formula> (1,150)
C20H11N5OS

>  <MolWeight> (1,150)
369.39924

>  <Cat> (1,150)
S6882

>  <Name> (1,150)
HI-TOPK-032

>  <Target> (1,150)
TOPK

>  <Form> (1,150)
free base

>  <CAS> (1,150)
487020-03-1

>  <URL> (1,150)
http://www.selleckchem.com/products/hi-topk-032.html

$$$$

csChFnd80/05312116332D

  9  8  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,151)
7312

>  <Formula> (1,151)
C5H6O4

>  <MolWeight> (1,151)
130.09874

>  <Cat> (1,151)
S6889

>  <Name> (1,151)
Monomethyl Fumarate

>  <Target> (1,151)
GPR

>  <Form> (1,151)
free base

>  <CAS> (1,151)
2756-87-8

>  <URL> (1,151)
http://www.selleckchem.com/products/monomethyl-fumarate.html

$$$$

csChFnd80/05312116332D

 11 12  0  0  0  0  0  0  0  0999 V2000
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  3  6  1  0  0  0  0
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M  END
>  <Mol_ID> (1,152)
7314

>  <Formula> (1,152)
C8H13NO2

>  <MolWeight> (1,152)
155.19432

>  <Cat> (1,152)
S6894

>  <Name> (1,152)
BCH

>  <Target> (1,152)
Amino acid transport

>  <Form> (1,152)
free base

>  <CAS> (1,152)
20448-79-7

>  <URL> (1,152)
http://www.selleckchem.com/products/bch.html

$$$$

csChFnd80/05312116332D

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1622849-43-7

>  <URL> (1,157)
http://www.selleckchem.com/products/gsk3145095.html

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free base

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2289690-31-7

>  <URL> (1,158)
http://www.selleckchem.com/products/myci361.html

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>  <Formula> (1,159)
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2289691-01-4

>  <URL> (1,159)
http://www.selleckchem.com/products/myci975.html

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2230836-55-0

>  <URL> (1,160)
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M  END
>  <Mol_ID> (1,169)
7368

>  <Formula> (1,169)
C20H13N5

>  <MolWeight> (1,169)
323.35072

>  <Cat> (1,169)
S9663

>  <Name> (1,169)
iFSP1

>  <Target> (1,169)
Ferroptosis

>  <Form> (1,169)
free base

>  <CAS> (1,169)
150651-39-1

>  <URL> (1,169)
http://www.selleckchem.com/products/ifsp1.html

$$$$

csChFnd80/05312116332D

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>  <Formula> (1,170)
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>  <MolWeight> (1,170)
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>  <Name> (1,170)
Motixafortide (BL-8040)

>  <Target> (1,170)
CXCR

>  <Form> (1,170)
free base

>  <CAS> (1,170)
664334-36-5

>  <URL> (1,170)
http://www.selleckchem.com/products/motixafortide-bl-8040-.html

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>  <Mol_ID> (1,171)
7373

>  <Formula> (1,171)
C28H26N4O3

>  <MolWeight> (1,171)
466.53104

>  <Cat> (1,171)
S1421

>  <Name> (1,171)
Staurosporine

>  <Synonyms> (1,171)
CGP 41251

>  <Target> (1,171)
PKC,ADC Cytotoxin,PKA,S6 Kinase,CaMK,PKG i

>  <Form> (1,171)
Free Base

>  <CAS> (1,171)
62996-74-1

>  <URL> (1,171)
https://www.selleckchem.com/products/Staurosporine.html

$$$$

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7377

>  <Formula> (1,172)
C34H32ClFeN4O4

>  <MolWeight> (1,172)
651.94028

>  <Cat> (1,172)
S5645

>  <Name> (1,172)
Hemin

>  <Synonyms> (1,172)
protohemin

>  <Target> (1,172)
others

>  <Form> (1,172)
Free Base

>  <CAS> (1,172)
16009-13-5

>  <URL> (1,172)
https://www.selleckchem.com/products/hemin.html

$$$$

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>  <Mol_ID> (1,173)
7388

>  <Formula> (1,173)
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>  <MolWeight> (1,173)
240.28042

>  <Cat> (1,173)
S0539

>  <Name> (1,173)
BTZO-1

>  <Synonyms> (1,173)
N/A

>  <Target> (1,173)
MIF. Apoptosis related

>  <Form> (1,173)
Free Base

>  <CAS> (1,173)
99420-15-2

>  <URL> (1,173)
https://www.selleckchem.com/products/btzo-1.html

$$$$

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M  END
>  <Mol_ID> (1,174)
7399

>  <Formula> (1,174)
C21H18N2O

>  <MolWeight> (1,174)
314.38042

>  <Cat> (1,174)
S0765

>  <Name> (1,174)
MAZ51

>  <Synonyms> (1,174)
N/A

>  <Target> (1,174)
VEGFR. Akt. GSK-3. Rho. apoptosis related

>  <Form> (1,174)
Free Base

>  <CAS> (1,174)
163655-37-6

>  <URL> (1,174)
https://www.selleckchem.com/products/maz51.html

$$$$

csChFnd80/05312116332D

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>  <Mol_ID> (1,175)
7406

>  <Formula> (1,175)
C28H48O6

>  <MolWeight> (1,175)
480.67712

>  <Cat> (1,175)
S8870

>  <Name> (1,175)
Epibrassinolide

>  <Synonyms> (1,175)
N/A

>  <Target> (1,175)
others

>  <Form> (1,175)
Free Base

>  <CAS> (1,175)
78821-43-9

>  <URL> (1,175)
https://www.selleckchem.com/products/epibrassinolide.html

$$$$

csChFnd80/05312116332D

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>  <Mol_ID> (1,176)
7414

>  <Formula> (1,176)
C51H82O21

>  <MolWeight> (1,176)
1031.18418

>  <Cat> (1,176)
S9156

>  <Name> (1,176)
Chonglou Saponin VII

>  <Synonyms> (1,176)
Dioscinin, Polyphyllin-VII, Paris saponin-VII

>  <Target> (1,176)
others

>  <Form> (1,176)
Free Base

>  <CAS> (1,176)
68124-04-9

>  <URL> (1,176)
https://www.selleckchem.com/products/chonglou-saponin-vii.html

$$$$

csChFnd80/05312116332D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,177)
7421

>  <Formula> (1,177)
C21H22O5

>  <MolWeight> (1,177)
354.39638

>  <Cat> (1,177)
S9203

>  <Name> (1,177)
Notopterol

>  <Synonyms> (1,177)
N/A

>  <Target> (1,177)
Immunology & Inflammation related/Anti-infec

>  <Form> (1,177)
Free Base

>  <CAS> (1,177)
88206-46-6

>  <URL> (1,177)
https://www.selleckchem.com/products/notopterol.html

$$$$

csChFnd80/05312116332D

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>  <Mol_ID> (1,178)
7423

>  <Formula> (1,178)
C42H70O12

>  <MolWeight> (1,178)
766.998

>  <Cat> (1,178)
S9210

>  <Name> (1,178)
Ginsenoside Rk1

>  <Synonyms> (1,178)
N/A

>  <Target> (1,178)
others

>  <Form> (1,178)
Free Base

>  <CAS> (1,178)
494753-69-4

>  <URL> (1,178)
https://www.selleckchem.com/products/ginsenoside-rk1.html

$$$$

csChFnd80/05312116332D

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>  <Mol_ID> (1,179)
7429

>  <Formula> (1,179)
C37H42N2O6

>  <MolWeight> (1,179)
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>  <Cat> (1,179)
S9247

>  <Name> (1,179)
Isoliensinine

>  <Synonyms> (1,179)
N/A

>  <Target> (1,179)
Immunology & Inflammation related

>  <Form> (1,179)
Free Base

>  <CAS> (1,179)
6817-41-0

>  <URL> (1,179)
https://www.selleckchem.com/products/isoliensinine.html

$$$$

csChFnd80/05312116332D

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>  <Mol_ID> (1,180)
7430

>  <Formula> (1,180)
C47H76O16

>  <MolWeight> (1,180)
897.09674

>  <Cat> (1,180)
S9262

>  <Name> (1,180)
Raddeanin A

>  <Synonyms> (1,180)
Raddeanin R3, NSC382873

>  <Target> (1,180)
HDAC

>  <Form> (1,180)
Free Base

>  <CAS> (1,180)
89412-79-3

>  <URL> (1,180)
https://www.selleckchem.com/products/raddeanin-a.html

$$$$

csChFnd80/05312116332D

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>  <Mol_ID> (1,181)
7431

>  <Formula> (1,181)
C19H20O5

>  <MolWeight> (1,181)
328.3591

>  <Cat> (1,181)
S9264

>  <Name> (1,181)
Decursin

>  <Synonyms> (1,181)
N/A

>  <Target> (1,181)
Immunology & Inflammation related

>  <Form> (1,181)
Free Base

>  <CAS> (1,181)
5928-25-6

>  <URL> (1,181)
https://www.selleckchem.com/products/decursin.html

$$$$

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M  END
>  <Mol_ID> (1,182)
7432

>  <Formula> (1,182)
C53H90O22

>  <MolWeight> (1,182)
1079.2685

>  <Cat> (1,182)
S9266

>  <Name> (1,182)
Ginsenoside Rc

>  <Synonyms> (1,182)
N/A

>  <Target> (1,182)
Immunology & Inflammation related

>  <Form> (1,182)
Free Base

>  <CAS> (1,182)
11021-14-0

>  <URL> (1,182)
https://www.selleckchem.com/products/ginsenoside-rc.html

$$$$

csChFnd80/05312116332D

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M  END
>  <Mol_ID> (1,183)
7439

>  <Formula> (1,183)
C52H86O22

>  <MolWeight> (1,183)
1063.22604

>  <Cat> (1,183)
S9300

>  <Name> (1,183)
Methylprotodioscin

>  <Synonyms> (1,183)
N/A

>  <Target> (1,183)
Immunology & Inflammation related

>  <Form> (1,183)
Free Base

>  <CAS> (1,183)
54522-52-0

>  <URL> (1,183)
https://www.selleckchem.com/products/methylprotodioscin.html

$$$$

csChFnd80/05312116332D

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M  END
>  <Mol_ID> (1,184)
7446

>  <Formula> (1,184)
C41H28O27

>  <MolWeight> (1,184)
952.64482

>  <Cat> (1,184)
S9396

>  <Name> (1,184)
Geraniin

>  <Synonyms> (1,184)
N/A

>  <Target> (1,184)
others

>  <Form> (1,184)
Free Base

>  <CAS> (1,184)
60976-49-0

>  <URL> (1,184)
https://www.selleckchem.com/products/geraniin.html

$$$$

csChFnd80/05312116332D

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M  END
>  <Mol_ID> (1,185)
7448

>  <Formula> (1,185)
C50H83NO21

>  <MolWeight> (1,185)
1034.18812

>  <Cat> (1,185)
S9444

>  <Name> (1,185)
Tomatine

>  <Synonyms> (1,185)
lycopersicin

>  <Target> (1,185)
Anti-infection

>  <Form> (1,185)
Free Base

>  <CAS> (1,185)
17406-45-0

>  <URL> (1,185)
https://www.selleckchem.com/products/tomatine.html

$$$$

csChFnd80/05312116332D

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M  END
>  <Mol_ID> (1,186)
7458

>  <Formula> (1,186)
C22H23NO

>  <MolWeight> (1,186)
317.42412

>  <Cat> (1,186)
S0056

>  <Name> (1,186)
(E/Z)-BCI

>  <Synonyms> (1,186)
BCI, NSC 150117

>  <Target> (1,186)
phosphatase. Apoptosis related. ROS.

>  <Form> (1,186)
Free Base

>  <CAS> (1,186)
15982-84-0

>  <URL> (1,186)
https://www.selleckchem.com/products/dual-specificity-protein-phosphatase-1-6-In

$$$$

csChFnd80/05312116332D

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>  <Mol_ID> (1,187)
7460

>  <Formula> (1,187)
C23H21N7O

>  <MolWeight> (1,187)
411.45914

>  <Cat> (1,187)
S0067

>  <Name> (1,187)
GS-444217

>  <Synonyms> (1,187)
ASK1-IN-1

>  <Target> (1,187)
ASK

>  <Form> (1,187)
Free Base

>  <CAS> (1,187)
1262041-49-5

>  <URL> (1,187)
https://www.selleckchem.com/products/gs-444217.html

$$$$

csChFnd80/05312116332D

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  2 12  1  0  0  0  0
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  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  8 16  2  0  0  0  0
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M  END
>  <Mol_ID> (1,188)
7473

>  <Formula> (1,188)
C24H20N2O

>  <MolWeight> (1,188)
352.4284

>  <Cat> (1,188)
S0149

>  <Name> (1,188)
C-DIM5

>  <Synonyms> (1,188)
DIM-C-pPhOCH3

>  <Target> (1,188)
Nur77. apoptosis related

>  <Form> (1,188)
Free Base

>  <CAS> (1,188)
33985-68-1

>  <URL> (1,188)
https://www.selleckchem.com/products/c-dim5.html

$$$$

csChFnd80/05312116332D

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>  <Mol_ID> (1,189)
7495

>  <Formula> (1,189)
C13H14N2O3

>  <MolWeight> (1,189)
246.26186

>  <Cat> (1,189)
S0323

>  <Name> (1,189)
Antineoplaston A10

>  <Synonyms> (1,189)
N/A

>  <Target> (1,189)
Ras

>  <Form> (1,189)
Free Base

>  <CAS> (1,189)
91531-30-5

>  <URL> (1,189)
https://www.selleckchem.com/products/antineoplaston-a10.html

$$$$

csChFnd80/05312116332D

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>  <Mol_ID> (1,190)
7499

>  <Formula> (1,190)
C16H11N3O3

>  <MolWeight> (1,190)
293.27684

>  <Cat> (1,190)
S0354

>  <Name> (1,190)
Alsterpaullone

>  <Synonyms> (1,190)
Alp, 9-Nitropaullone, NSC 705701

>  <Target> (1,190)
CDK. GSK-3. apoptosis related. Caspase

>  <Form> (1,190)
Free Base

>  <CAS> (1,190)
237430-03-4

>  <URL> (1,190)
https://www.selleckchem.com/products/alsterpaullone.html

$$$$

csChFnd80/05312116332D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3870    4.4734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3870    6.7266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 16 20  2  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
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,191)
7505

>  <Formula> (1,191)
C16H10F2N6O

>  <MolWeight> (1,191)
340.2870064

>  <Cat> (1,191)
S0411

>  <Name> (1,191)
BAM 15

>  <Synonyms> (1,191)
N/A

>  <Target> (1,191)
AMPK. apoptosis related

>  <Form> (1,191)
Free Base

>  <CAS> (1,191)
210302-17-3

>  <URL> (1,191)
https://www.selleckchem.com/products/bam-15.html

$$$$

csChFnd80/05312116332D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.7525    3.2763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852    4.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722    5.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    5.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    5.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    5.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    3.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164    6.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  2  0  0  0  0
  3 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 12 13  1  0  0  0  0
  1 12  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,192)
7523

>  <Formula> (1,192)
C16H12ClNO

>  <MolWeight> (1,192)
269.72558

>  <Cat> (1,192)
S0780

>  <Name> (1,192)
Oncrasin-1

>  <Synonyms> (1,192)
N/A

>  <Target> (1,192)
DNA/RNA Synthesis. Ras. PKC

>  <Form> (1,192)
Free Base

>  <CAS> (1,192)
75629-57-1

>  <URL> (1,192)
https://www.selleckchem.com/products/oncrasin-1.html

$$$$

csChFnd80/05312116332D

 26 30  0  0  0  0  0  0  0  0999 V2000
    8.0935    5.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9408    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6068    7.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285    1.2462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442    4.0460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7220    5.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2671    1.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0903    2.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527    3.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2797    3.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8299    0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5336    2.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2807    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4861    8.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8773    8.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3 22  2  0  0  0  0
  4  8  2  0  0  0  0
  4 14  1  0  0  0  0
  5 10  2  0  0  0  0
  5 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 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
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,193)
7524

>  <Formula> (1,193)
C20H11N3O3

>  <MolWeight> (1,193)
341.31964

>  <Cat> (1,193)
S0781

>  <Name> (1,193)
IQ 3

>  <Synonyms> (1,193)
N/A

>  <Target> (1,193)
JNK. NF-¦ÊB. TNF-¦Á. IL-6

>  <Form> (1,193)
Free Base

>  <CAS> (1,193)
312538-03-7

>  <URL> (1,193)
https://www.selleckchem.com/products/iq-3.html

$$$$

csChFnd80/05312116332D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 N   0  3  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
    9.6995    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
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 13  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
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 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
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 16 20  1  0  0  0  0
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 24 26  1  0  0  0  0
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M  END
>  <Mol_ID> (1,194)
7538

>  <Formula> (1,194)
C19H15N3O5

>  <MolWeight> (1,194)
365.3395

>  <Cat> (1,194)
S0884

>  <Name> (1,194)
RA-9

>  <Synonyms> (1,194)
N/A

>  <Target> (1,194)
DUB. Apoptosis

>  <Form> (1,194)
Free Base

>  <CAS> (1,194)
919091-63-7

>  <URL> (1,194)
https://www.selleckchem.com/products/ra-9.html

$$$$

csChFnd80/05312116332D

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8 11  1  0  0  0  0
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 11 16  2  0  0  0  0
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M  END
>  <Mol_ID> (1,195)
7540

>  <Formula> (1,195)
C18H16O5

>  <MolWeight> (1,195)
312.31664

>  <Cat> (1,195)
S0913

>  <Name> (1,195)
4',5,7-Trimethoxyflavone

>  <Synonyms> (1,195)
5,?7,?4'-Trimethoxyflavone, TMF

>  <Target> (1,195)
apoptosis related. Caspase. PARP.

>  <Form> (1,195)
Free Base

>  <CAS> (1,195)
5631-70-9

>  <URL> (1,195)
https://www.selleckchem.com/products/4-5-7-trimethoxyflavone.html

$$$$

csChFnd80/05312116332D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8991    4.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7286    2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    4.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8991    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,196)
7543

>  <Formula> (1,196)
C10H16N2O2S4

>  <MolWeight> (1,196)
324.50624

>  <Cat> (1,196)
S0983

>  <Name> (1,196)
JX06

>  <Synonyms> (1,196)
N/A

>  <Target> (1,196)
PDK

>  <Form> (1,196)
Free Base

>  <CAS> (1,196)
729-46-4

>  <URL> (1,196)
https://www.selleckchem.com/products/jx06.html

$$$$

csChFnd80/05312116332D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6089    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3089    7.7544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   10.1660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862    8.8870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4763    6.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   13.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326   11.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652   12.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326   11.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    6.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,197)
7548

>  <Formula> (1,197)
C14H14ClN3S

>  <MolWeight> (1,197)
291.79906

>  <Cat> (1,197)
S1242

>  <Name> (1,197)
CPTH2

>  <Synonyms> (1,197)
N/A

>  <Target> (1,197)
Histone Acetyltransferase. Apoptosis related

>  <Form> (1,197)
Free Base

>  <CAS> (1,197)
357649-93-5

>  <URL> (1,197)
https://www.selleckchem.com/products/cpth2.html

$$$$

csChFnd80/05312116332D

 44 48  0  0  0  0  0  0  0  0999 V2000
    2.4168    4.1768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6232    4.8734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4168    2.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    4.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    4.1733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6232    6.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    2.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    2.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573    4.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8270    6.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    0.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4676    2.0905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6705    2.7850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2592    2.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6705    4.1703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2592    4.1847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9001    4.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722    4.8621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4168    5.5729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2691    5.5702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4676    0.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6718    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8704    2.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4089    8.2967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6137    8.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6236   10.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8045    8.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7895    6.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9987    6.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2230    6.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2230    8.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9987    8.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5695    6.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4501    6.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9910   10.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2097   11.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2097   12.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9910   13.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723   12.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723   11.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5550   13.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  1  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  6  0  0  0
 11 19  1  0  0  0  0
 19 23  1  6  0  0  0
 15 24  1  1  0  0  0
 24 25  1  0  0  0  0
 16 26  1  6  0  0  0
 21 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 33 37  1  0  0  0  0
 35 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
 42 43  2  0  0  0  0
 43 38  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (1,198)
7550

>  <Formula> (1,198)
C29H30O13

>  <MolWeight> (1,198)
586.5407

>  <Cat> (1,198)
S1273

>  <Name> (1,198)
Amarogentin

>  <Synonyms> (1,198)
AG

>  <Target> (1,198)
Taste Receptor. TNF-alpha. Apoptosis related

>  <Form> (1,198)
Free Base

>  <CAS> (1,198)
21018-84-8

>  <URL> (1,198)
https://www.selleckchem.com/products/amarogentin.html

$$$$

csChFnd80/05312116332D

 38 39  0  0  0  0  0  0  0  0999 V2000
    5.2267    2.2209    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   20.6005    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   14.5175    3.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8942    3.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757    1.7946    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8425    5.2902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   24.1863    3.9389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    3.1918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3632    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    5.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1623    1.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    5.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9854    3.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    3.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    5.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7549    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    3.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7900    3.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    5.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9854    1.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    3.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9351    1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    5.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1623    3.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    3.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7261    3.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6852    3.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7261    1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6852    5.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9385    3.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    3.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3123    3.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1020    3.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3997    3.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1863    5.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    1.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 27  1  0  0  0  0
  3 33  1  0  0  0  0
  4 28  1  0  0  0  0
  4 34  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  2  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  2  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 14  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 23  2  0  0  0  0
 11 25  1  0  0  0  0
 12 24  2  0  0  0  0
 12 26  1  0  0  0  0
 13 19  2  0  0  0  0
 13 21  1  0  0  0  0
 14 20  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  2  0  0  0  0
 26 32  2  0  0  0  0
 27 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  2  0  0  0  0
 28 32  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,199)
7559

>  <Formula> (1,199)
C30H36Br2N4O2

>  <MolWeight> (1,199)
644.44044

>  <Cat> (1,199)
S2942

>  <Name> (1,199)
EB-3D

>  <Synonyms> (1,199)
N/A

>  <Target> (1,199)
Choline kinase. AMPK. Apoptosis related

>  <Form> (1,199)
Free Base

>  <CAS> (1,199)
1839150-63-8

>  <URL> (1,199)
https://www.selleckchem.com/products/eb-3d.html

$$$$

csChFnd80/05312116332D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,200)
7565

>  <Formula> (1,200)
C6H10O3

>  <MolWeight> (1,200)
130.1418

>  <Cat> (1,200)
S2987

>  <Name> (1,200)
4-Methyl-2-oxovaleric acid

>  <Synonyms> (1,200)
Ketoleucine, 4-MOV, KIC, 4-Methyl-2-oxopentanoic acid, alpha-Ketoisoca

>  <Target> (1,200)
OXPHOS. Dehydrogenase

>  <Form> (1,200)
Free Base

>  <CAS> (1,200)
816-66-0

>  <URL> (1,200)
https://www.selleckchem.com/products/4-methyl-2-oxovaleric-acid.html

$$$$

csChFnd80/05312116332D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.7093    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687    6.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    6.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    3.3394    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2417    1.9923    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6716    3.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9659    1.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746    4.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4541    1.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773    1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787    5.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0994    2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063    8.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3105    1.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8843    1.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  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
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  2  0  0  0  0
 16 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,201)
7586

>  <Formula> (1,201)
C13H20O3

>  <MolWeight> (1,201)
224.2961

>  <Cat> (1,201)
S3088

>  <Name> (1,201)
(¡À)-Methyl Jasmonate

>  <Synonyms> (1,201)
MeJA, Methyl jasmonate, Methyl 2-(3-oxo-2-(pent-2-en-1-yl)cyclopentyl)

>  <Target> (1,201)
Caspase

>  <Form> (1,201)
Free Base

>  <CAS> (1,201)
39924-52-2

>  <URL> (1,201)
https://www.selleckchem.com/products/methyl-jasmonate.html

$$$$

csChFnd80/05312116332D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    2.1033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    2.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.1005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    4.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    2.8033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9958    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654    4.4848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0643    3.2717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1266    2.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9360    5.7632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565    3.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2794    4.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6718    4.1104    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.8181    5.5027    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0641    3.9641    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.5254    2.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1892    5.5415    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.3550    4.0001    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  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  2  0  0  0  0
  5  8  2  0  0  0  0
  9  4  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  6  0  0  0
 12 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,202)
7620

>  <Formula> (1,202)
C9H11N2Na2O8P

>  <MolWeight> (1,202)
352.145541

>  <Cat> (1,202)
S3169

>  <Name> (1,202)
2'-Deoxyuridine 5'-monophosphate disod

>  <Synonyms> (1,202)
dUMP

>  <Target> (1,202)
others

>  <Form> (1,202)
Disodium salt

>  <CAS> (1,202)
42155-08-8

>  <URL> (1,202)
https://www.selleckchem.com/products/2-deoxyuridine-5-monophosphate-disodium-sal

$$$$

csChFnd80/05312116332D

 19 18  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7024    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
    6.0664    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7659    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9783    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1908    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6156    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,203)
7652

>  <Formula> (1,203)
C17H34O2

>  <MolWeight> (1,203)
270.45066

>  <Cat> (1,203)
S3336

>  <Name> (1,203)
Heptadecanoic acid

>  <Synonyms> (1,203)
C17:0

>  <Target> (1,203)
apoptosis related

>  <Form> (1,203)
Free Base

>  <CAS> (1,203)
506-12-7

>  <URL> (1,203)
https://www.selleckchem.com/products/heptadecanoic-acid.html

$$$$

csChFnd80/05312116332D

 20 19  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7659    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9783    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1908    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6156    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8281    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6156    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 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
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,204)
7670

>  <Formula> (1,204)
C18H34O2

>  <MolWeight> (1,204)
282.46136

>  <Cat> (1,204)
S3357

>  <Name> (1,204)
Elaidic acid

>  <Synonyms> (1,204)
N/A

>  <Target> (1,204)
apoptosis related. Ros

>  <Form> (1,204)
Free Base

>  <CAS> (1,204)
112-79-8

>  <URL> (1,204)
https://www.selleckchem.com/products/elaidic-acid.html

$$$$

csChFnd80/05312116332D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.1000    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3125    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125    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  5  1  0  0  0  0
  1  7  1  6  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  6  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  6  0  0  0
  5  6  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,205)
7704

>  <Formula> (1,205)
C15H24

>  <MolWeight> (1,205)
204.35106

>  <Cat> (1,205)
S6957

>  <Name> (1,205)
¦Â-Elemene

>  <Synonyms> (1,205)
(-)-¦Â-Elemene, Levo-¦Â-elemene

>  <Target> (1,205)
autophagy. Apoptosis related

>  <Form> (1,205)
Free Base

>  <CAS> (1,205)
515-13-9

>  <URL> (1,205)
https://www.selleckchem.com/products/b-elemene.html

$$$$

csChFnd80/05312116332D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0624    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    9.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    6.3002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  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
  5  6  1  0  0  0  0
  4  5  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
 12 13  1  0  0  0  0
  4 12  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
 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
  3 19  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 26 27  1  0  0  0  0
  3 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,206)
7707

>  <Formula> (1,206)
C26H28N6

>  <MolWeight> (1,206)
424.54072

>  <Cat> (1,206)
S6962

>  <Name> (1,206)
TPEN

>  <Synonyms> (1,206)
TPEDA

>  <Target> (1,206)
apoptosis related, NOS.

>  <Form> (1,206)
Free Base

>  <CAS> (1,206)
16858-02-9

>  <URL> (1,206)
https://www.selleckchem.com/products/tpen.html

$$$$

csChFnd80/05312116332D

 28 33  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    5.1368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    6.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    7.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4106    7.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7017    9.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4893    9.8397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4489    8.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842    9.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4510    6.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7825    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0736    8.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0332    9.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8193    6.3326    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 20  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,207)
7708

>  <Formula> (1,207)
C22H14FN5

>  <MolWeight> (1,207)
367.3784632

>  <Cat> (1,207)
S6963

>  <Name> (1,207)
APTO-253

>  <Synonyms> (1,207)
LOR-253, LT-253

>  <Target> (1,207)
c-Myc. KLF. Apoptosis related

>  <Form> (1,207)
Free Base

>  <CAS> (1,207)
916151-99-0

>  <URL> (1,207)
https://www.selleckchem.com/products/apto-253.html

$$$$

csChFnd80/05312116332D

 44 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    7.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.9925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.6925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.7925    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   11.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.6925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.9925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7617    7.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   11.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   13.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   13.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   13.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5190    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6191    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8315    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4067    1.7725    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7192    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8315    3.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0440    1.0725    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
  4  8  2  0  0  0  0
  5  9  1  6  0  0  0
  7 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  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  1  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 23  1  0  0  0  0
 18 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 18  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 44  1  0  0  0  0
M  END
>  <Mol_ID> (1,208)
7733

>  <Formula> (1,208)
C29H36F3N3O8S

>  <MolWeight> (1,208)
643.6716496

>  <Cat> (1,208)
S9698

>  <Name> (1,208)
Ezatiostat

>  <Synonyms> (1,208)
TER199, TLK199, Telintra

>  <Target> (1,208)
Transferase. JNK. ERK. Apoptosis related

>  <Form> (1,208)
Free Base

>  <CAS> (1,208)
168682-53-9

>  <URL> (1,208)
https://www.selleckchem.com/products/ezatiostat.html

$$$$

csChFnd80/05312116332D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6472    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596    3.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    4.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4965    4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7083    3.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9210    4.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9210    5.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7085    6.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961    5.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 10 11  1  0  0  0  0
  5  9  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  2 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,209)
7735

>  <Formula> (1,209)
C17H18O2

>  <MolWeight> (1,209)
254.32362

>  <Cat> (1,209)
S9700

>  <Name> (1,209)
Tapinarof

>  <Synonyms> (1,209)
GSK2894512, Benvitimod, WBI 1001, DHPS, DMVT 505

>  <Target> (1,209)
AhR. Apoptosis related

>  <Form> (1,209)
Free Base

>  <CAS> (1,209)
79338-84-4

>  <URL> (1,209)
https://www.selleckchem.com/products/tapinarof.html

$$$$

csChFnd80/05312116332D

 14 13  0  0  0  0  0  0  0  0999 V2000
    9.6997    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    1.4002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2748    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    1.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1001    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    5.5499    3.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501    0.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  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
  7 10  1  0  0  0  0
  4  7  1  0  0  0  0
  2 14  1  1  0  0  0
M  END
>  <Mol_ID> (1,210)
7743

>  <Formula> (1,210)
C8H18N2O3S

>  <MolWeight> (1,210)
222.30512

>  <Cat> (1,210)
S9728

>  <Name> (1,210)
BSO (L-Buthionine-(S,R)-sulfoximine)

>  <Synonyms> (1,210)
L-Buthionine sulfoximine

>  <Target> (1,210)
GCS

>  <Form> (1,210)
Free Base

>  <CAS> (1,210)
83730-53-4

>  <URL> (1,210)
https://www.selleckchem.com/products/bso-l-buthionine-s-r-sulfoximine.html

$$$$

csChFnd80/05312116332D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,211)
7746

>  <Formula> (1,211)
C18H18N2S

>  <MolWeight> (1,211)
294.41392

>  <Cat> (1,211)
S9785

>  <Name> (1,211)
Fatostatin

>  <Synonyms> (1,211)
125B11

>  <Target> (1,211)
Fatty Acid Synthase. Apoptosis

>  <Form> (1,211)
Free Base

>  <CAS> (1,211)
125256-00-0

>  <URL> (1,211)
https://www.selleckchem.com/products/fatostatin.html

$$$$

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>  <Mol_ID> (1,212)
7748

>  <Formula> (1,212)
C20H23N7O7

>  <MolWeight> (1,212)
473.43932

>  <Cat> (1,212)
S5790

>  <Name> (1,212)
Folinic acid

>  <Synonyms> (1,212)
Leucovorin

>  <Target> (1,212)
Thymidylate Synthase

>  <Form> (1,212)
Free Base

>  <CAS> (1,212)
58-05-9

>  <URL> (1,212)
http://www.selleckchem.com/products/folinic-acid.html

$$$$

csChFnd80/05312116332D

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>  <Mol_ID> (1,213)
7763

>  <Formula> (1,213)
C30H32F2N4O3

>  <MolWeight> (1,213)
534.5968864

>  <Cat> (1,213)
S9667

>  <Name> (1,213)
CCS-1477 (CBP-IN-1)

>  <Synonyms> (1,213)
CBP-IN-1, CBP/p300-IN-4

>  <Target> (1,213)
Epigenetic Reader Domain

>  <Form> (1,213)
Free Base

>  <CAS> (1,213)
2222941-37-7

>  <URL> (1,213)
http://www.selleckchem.com/products/ccs-1477-cbp-in-1-.html

$$$$

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>  <Mol_ID> (1,214)
7764

>  <Formula> (1,214)
C24H24N2O3S

>  <MolWeight> (1,214)
420.52396

>  <Cat> (1,214)
S9724

>  <Name> (1,214)
SZL P1-41

>  <Synonyms> (1,214)
N/A

>  <Target> (1,214)
E3 Ligase 

>  <Form> (1,214)
Free Base

>  <CAS> (1,214)
222716-34-9

>  <URL> (1,214)
http://www.selleckchem.com/products/szl-p1-41.html

$$$$

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N/A

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EGFR

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>  <CAS> (1,215)
2414572-47-5

>  <URL> (1,215)
http://www.selleckchem.com/products/bdtx-189.html

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csChFnd80/05312116332D

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C9H5N3O2

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S9796

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>  <Target> (1,216)
Guanylate Cyclase

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Free Base

>  <CAS> (1,216)
41443-28-1

>  <URL> (1,216)
http://www.selleckchem.com/products/odq.html

$$$$

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7805

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C34H43N3O3

>  <MolWeight> (1,217)
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>  <Cat> (1,217)
S9723

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>  <Synonyms> (1,217)
CDDO-Imidazolide, RTA-403, TP-235

>  <Target> (1,217)
Nrf2

>  <Form> (1,217)
Free Base

>  <CAS> (1,217)
443104-02-7

>  <URL> (1,217)
http://www.selleckchem.com/products/cddo-im.html

$$$$

csChFnd80/05312116332D

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>  <MolWeight> (1,218)
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S0231

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>  <Synonyms> (1,218)
N/A

>  <Target> (1,218)
VDAC

>  <Form> (1,218)
Free Base

>  <CAS> (1,218)
4550-72-5

>  <URL> (1,218)
http://www.selleckchem.com/products/nsc-15364.html

$$$$

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   10.0090    6.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622    4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5539    4.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    1.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870    6.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    3.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6990    6.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8330    7.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3379    4.9969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146    2.8969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6979    2.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
 13  2  1  1  0  0  0
  3 21  2  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 28  2  0  0  0  0
  6 29  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  1  1  0  0  0
 15 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  6  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 23 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
  9 31  1  1  0  0  0
 10 32  1  6  0  0  0
  8 33  1  6  0  0  0
M  END
>  <Mol_ID> (1,219)
7821

>  <Formula> (1,219)
C24H32O6

>  <MolWeight> (1,219)
416.50728

>  <Cat> (1,219)
S5973

>  <Name> (1,219)
Methylprednisolone Acetate

>  <Synonyms> (1,219)
NSC-19987 acetate, Medrol acetate

>  <Target> (1,219)
Glucocorticoid Receptor

>  <Form> (1,219)
Free Base

>  <CAS> (1,219)
53-36-1

>  <URL> (1,219)
http://www.selleckchem.com/products/methylprednisolone-acetate.html

$$$$

csChFnd80/05312116332D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.9320    1.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530    0.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5204    1.7640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1890    1.3314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3661    2.4640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9661    2.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.5967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5204    3.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    4.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    7.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.8607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.6607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  6  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
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
  9 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (1,220)
7832

>  <Formula> (1,220)
C12H18N6O3

>  <MolWeight> (1,220)
294.30972

>  <Cat> (1,220)
S9631

>  <Name> (1,220)
Puromycin aminonucleoside

>  <Synonyms> (1,220)
NSC 3056, PAN, Stylomycin aminonucleoside, ARDMA, SAN

>  <Target> (1,220)
DPP-2

>  <Form> (1,220)
Free Base

>  <CAS> (1,220)
58-60-6

>  <URL> (1,220)
http://www.selleckchem.com/products/puromycin-aminonucleoside.html

$$$$

csChFnd80/05312116332D

 19 22  0  0  0  0  0  0  0  0999 V2000
    6.8894    4.1699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2815    4.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8533    3.0408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8146    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8172    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3897    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616    0.2628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0575    2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367    1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    1.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    3.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887    5.2761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806    5.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    4.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    3.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  2  0  0  0  0
  4  6  2  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  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
 15 19  1  0  0  0  0
 14 18  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,221)
7838

>  <Formula> (1,221)
C13H8N4OS

>  <MolWeight> (1,221)
268.29382

>  <Cat> (1,221)
S9668

>  <Name> (1,221)
PKR-IN-C16

>  <Synonyms> (1,221)
imoxin, C16, Imidazolo-oxindole PKR inhibitor C16

>  <Target> (1,221)
PKR

>  <Form> (1,221)
Free Base

>  <CAS> (1,221)
608512-97-6

>  <URL> (1,221)
http://www.selleckchem.com/products/pkr-in-c16.html

$$$$

csChFnd80/05312116332D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,222)
7840

>  <Formula> (1,222)
C14H12O3

>  <MolWeight> (1,222)
228.24328

>  <Cat> (1,222)
S3168

>  <Name> (1,222)
cis-Resveratrol

>  <Synonyms> (1,222)
cis-RESV, cRes, (Z)-Resveratrol

>  <Target> (1,222)
Nrf2

>  <Form> (1,222)
Free Base

>  <CAS> (1,222)
61434-67-1

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

$$$$

csChFnd80/05312116332D

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    9.2230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    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
    3.6374    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7172    9.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3369    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  2  0  0  0  0
  5 15  2  0  0  0  0
  6 25  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 16  2  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 17 26  2  0  0  0  0
 17 27  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,223)
7852

>  <Formula> (1,223)
C23H22Cl2N2O3S

>  <MolWeight> (1,223)
477.40338

>  <Cat> (1,223)
S4452

>  <Name> (1,223)
ML162

>  <Synonyms> (1,223)
N/A

>  <Target> (1,223)
Peroxidases

>  <Form> (1,223)
Free Base

>  <CAS> (1,223)
1035072-16-2

>  <URL> (1,223)
http://www.selleckchem.com/products/ml162.html

$$$$

csChFnd80/05312116332D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.0538    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.1000    0.0000 F   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
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    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,224)
7853

>  <Formula> (1,224)
C19H14F2N2O3

>  <MolWeight> (1,224)
356.3228664

>  <Cat> (1,224)
S9721

>  <Name> (1,224)
ASLAN003 

>  <Synonyms> (1,224)
LAS 186323

>  <Target> (1,224)
Dehydrogenase

>  <Form> (1,224)
Free Base

>  <CAS> (1,224)
1035688-66-4

>  <URL> (1,224)
http://www.selleckchem.com/products/aslan003.html

$$$$

csChFnd80/05312116332D

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M  END
>  <Mol_ID> (1,225)
7861

>  <Formula> (1,225)
C23H38N10O10

>  <MolWeight> (1,225)
614.60882

>  <Cat> (1,225)
S4513

>  <Name> (1,225)
RGD peptide (GRGDNP)

>  <Synonyms> (1,225)
N/A

>  <Target> (1,225)
Integrin

>  <Form> (1,225)
Free Base

>  <CAS> (1,225)
114681-65-1

>  <URL> (1,225)
http://www.selleckchem.com/products/rgd-peptide-grgdnp-.html

$$$$

csChFnd80/05312116332D

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M  END
>  <Mol_ID> (1,226)
7869

>  <Formula> (1,226)
C28H29FIN5O5S

>  <MolWeight> (1,226)
693.5282332

>  <Cat> (1,226)
S4484

>  <Name> (1,226)
Trametinib DMSO solvate

>  <Synonyms> (1,226)
GSK1120212, JTP-74057, Mekinist

>  <Target> (1,226)
MEK

>  <Form> (1,226)
Free Base

>  <CAS> (1,226)
1187431-43-1

>  <URL> (1,226)
http://www.selleckchem.com/products/trametinib-dmso-solvate.html

$$$$

csChFnd80/05312116332D

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>  <Mol_ID> (1,227)
7871

>  <Formula> (1,227)
C25H24N2O4

>  <MolWeight> (1,227)
416.46906

>  <Cat> (1,227)
S9807

>  <Name> (1,227)
EN4

>  <Synonyms> (1,227)
N/A

>  <Target> (1,227)
Myc

>  <Form> (1,227)
Free Base

>  <CAS> (1,227)
1197824-15-9

>  <URL> (1,227)
http://www.selleckchem.com/products/en4.html

$$$$

csChFnd80/05312116332D

 31 35  0  0  0  0  0  0  0  0999 V2000
    5.1544    4.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  0  0  0  0
  4  3  1  0  0  0  0
  1  2  1  0  0  0  0
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  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 10 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 10  1  0  0  0  0
 19 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 17 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,228)
7878

>  <Formula> (1,228)
C21H22F2N6O2

>  <MolWeight> (1,228)
428.4351864

>  <Cat> (1,228)
S5860

>  <Name> (1,228)
Larotrectinib

>  <Synonyms> (1,228)
Vitrakvi, LOXO-101, ARRY-470

>  <Target> (1,228)
Trk receptor

>  <Form> (1,228)
Free Base

>  <CAS> (1,228)
1223403-58-4

>  <URL> (1,228)
http://www.selleckchem.com/products/larotrectinib.html

$$$$

csChFnd80/05312116332D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.8778    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6480    5.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0730    4.1355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1742    6.2840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2 17  2  0  0  0  0
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  3 14  1  0  0  0  0
 12  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6 22  2  0  0  0  0
  7 21  2  0  0  0  0
  7 27  1  0  0  0  0
  8 24  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  2  0  0  0  0
 15 18  1  0  0  0  0
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 18 19  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
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 21 23  1  0  0  0  0
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 25 26  2  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,229)
7887

>  <Formula> (1,229)
C20H19ClN6O

>  <MolWeight> (1,229)
394.85746

>  <Cat> (1,229)
S8988

>  <Name> (1,229)
Rhosin hydrochloride

>  <Synonyms> (1,229)
G04 hydrochloride, Rhosin HCl

>  <Target> (1,229)
Rho

>  <Form> (1,229)
Hydrochloride

>  <CAS> (1,229)
1281870-42-5

>  <URL> (1,229)
http://www.selleckchem.com/products/rhosin-hydrochloride.html

$$$$

csChFnd80/05312116332D

 23 26  0  0  0  0  0  0  0  0999 V2000
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    3.6082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8206    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1 11  2  0  0  0  0
  2  9  1  0  0  0  0
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  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,230)
7896

>  <Formula> (1,230)
C16H16N6O

>  <MolWeight> (1,230)
308.33784

>  <Cat> (1,230)
S3515

>  <Name> (1,230)
Benpyrine racemate

>  <Synonyms> (1,230)
(Rac)-Benpyrine

>  <Target> (1,230)
TNF-alpha

>  <Form> (1,230)
Free Base

>  <CAS> (1,230)
1333714-43-4

>  <URL> (1,230)
http://www.selleckchem.com/products/benpyrine-racemate.html

$$$$

csChFnd80/05312116332D

 15 15  0  0  0  0  0  0  0  0999 V2000
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  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
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  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
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 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,231)
7902

>  <Formula> (1,231)
C11H16ClNOS

>  <MolWeight> (1,231)
245.76884

>  <Cat> (1,231)
S0713

>  <Name> (1,231)
S107 hydrochloride

>  <Synonyms> (1,231)
N/A

>  <Target> (1,231)
FKBP

>  <Form> (1,231)
Hydrochloride

>  <CAS> (1,231)
1357476-46-0

>  <URL> (1,231)
http://www.selleckchem.com/products/s107-hydrochloride.html

$$$$

csChFnd80/05312116332D

 31 33  0  0  0  0  0  0  0  0999 V2000
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S5971

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LY231514, Alimta

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Thymidylate Synthase

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Free Base

>  <CAS> (1,232)
137281-23-3

>  <URL> (1,232)
http://www.selleckchem.com/products/pemetrexed.html

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>  <Formula> (1,233)
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>  <Name> (1,233)
UCB-9260

>  <Synonyms> (1,233)
N/A

>  <Target> (1,233)
TNF-alpha

>  <Form> (1,233)
Free Base

>  <CAS> (1,233)
1515888-53-5

>  <URL> (1,233)
http://www.selleckchem.com/products/ucb-9260.html

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7928

>  <Formula> (1,234)
C56H81NO15

>  <MolWeight> (1,234)
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>  <Cat> (1,234)
S4423

>  <Name> (1,234)
Emamectin Benzoate

>  <Synonyms> (1,234)
EMB, MK-244

>  <Target> (1,234)
GABA Receptor

>  <Form> (1,234)
Free Base

>  <CAS> (1,234)
155569-91-8

>  <URL> (1,234)
http://www.selleckchem.com/products/emamectin-benzoate.html

$$$$

csChFnd80/05312116332D

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7961

>  <Formula> (1,235)
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>  <MolWeight> (1,235)
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>  <Cat> (1,235)
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>  <Name> (1,235)
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1,1-Dimethylbiguanide

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AMPK

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657-24-9

>  <URL> (1,235)
http://www.selleckchem.com/products/metformin.html

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    2.4248    5.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    5.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    4.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    5.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    2.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    5.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3991    5.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 27  1  0  0  0  0
  6 27  1  0  0  0  0
  7 18  1  0  0  0  0
  7 28  1  0  0  0  0
  8 26  2  0  0  0  0
  9 33  2  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 30  2  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  2  0  0  0  0
 15 27  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <Mol_ID> (1,236)
7980

>  <Formula> (1,236)
C21H16Cl2F4N4O3

>  <MolWeight> (1,236)
519.2763528

>  <Cat> (1,236)
S4947

>  <Name> (1,236)
Regorafenib Hydrochloride

>  <Synonyms> (1,236)
Stivarga, BAY 73-4506 hydrochloride

>  <Target> (1,236)
VEGFR

>  <Form> (1,236)
Hydrochloride

>  <CAS> (1,236)
835621-07-3

>  <URL> (1,236)
http://www.selleckchem.com/products/regorafenib-hydrochloride.html

$$$$

csChFnd80/05312116332D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.1312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.0930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    2.9224    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974    3.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719    1.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    4.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1631    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0232    3.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,237)
8004

>  <Formula> (1,237)
C5H10N2O7P2

>  <MolWeight> (1,237)
272.089622

>  <Cat> (1,237)
S1314

>  <Name> (1,237)
Zoledronic Acid

>  <Synonyms> (1,237)
Zoledronate, CGP-4244, GP42446A, Zometa, Zomera, Aclasta, Reclast

>  <Target> (1,237)
Ras

>  <Form> (1,237)
Free Base

>  <CAS> (1,237)
118072-93-8

>  <URL> (1,237)
http://www.selleckchem.com/products/Zoledronic-Acid.html

$$$$
