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>  <Mol_ID> (1)
5

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Saracatinib (AZD0530)

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N/A 

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Src, Bcr-Abl

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Free Base

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379231-04-6

>  <URL> (1)
http://www.selleckchem.com/products/AZD0530.html

$$$$
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csChFnd80/03032216422D

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>  <Mol_ID> (2)
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>  <Cat> (2)
S1008

>  <Name> (2)
AZD6244 (Selumetinib)

>  <Synonyms> (2)
ARRY-142886 

>  <Target> (2)
MEK

>  <Form> (2)
Free Base

>  <CAS> (2)
606143-52-6

>  <URL> (2)
http://www.selleckchem.com/products/AZD6244.html

$$$$
untitled.cdx
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S1013

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Bortezomib (Velcade)

>  <Synonyms> (3)
MG-341, PS-341

>  <Target> (3)
Proteasome

>  <Form> (3)
Free Base

>  <CAS> (3)
179324-69-7

>  <URL> (3)
http://www.selleckchem.com/products/Bortezomib.html

$$$$
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>  <Mol_ID> (4)
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>  <Target> (4)
Src

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Free Base

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

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

$$$$
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N/A 

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MEK 

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Free Base

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212631-79-3

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

$$$$
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Dasatinib

>  <Synonyms> (6)
BMS-354825

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

>  <Form> (6)
Free Base

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

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

$$$$
untitled.cdx
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13

>  <Formula> (7)
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mTOR

>  <Form> (7)
Free Base

>  <CAS> (7)
572924-54-0

>  <URL> (7)
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$$$$
untitled.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (8)
15

>  <Formula> (8)
C22H24ClFN4O3

>  <MolWeight> (8)
446.9023632

>  <Cat> (8)
S1025

>  <Name> (8)
Gefitinib (ZD1839)

>  <Synonyms> (8)
N/A

>  <Target> (8)
EGFR

>  <Form> (8)
Free Base

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

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

$$$$
Imatinib Mesylate.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (9)
16

>  <Formula> (9)
C30H35N7O4S

>  <MolWeight> (9)
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>  <Cat> (9)
S1026

>  <Name> (9)
Imatinib Mesylate (STI571)

>  <Synonyms> (9)
CGP-57148B, ST-1571 Mesylate

>  <Target> (9)
PDGFR, c-Kit, Bcr-Abl

>  <Form> (9)
Mesylate

>  <CAS> (9)
220127-57-1

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

$$$$
Lapatinib Ditosylate.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (10)
17

>  <Formula> (10)
C43H42ClFN4O10S3

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EGFR, HER2

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388082-77-7

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http://www.selleckchem.com/products/Lapatinib-Ditosylate.html

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Nilotinib (AMN-107)

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Tasigna 

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Bcr-Abl

>  <Form> (11)
Free Base

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641571-10-0

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

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23

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C16H14F3IN2O4

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S1036

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PD0325901

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N/A

>  <Target> (12)
MEK 

>  <Form> (12)
Free Base

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

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

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N/A

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DNA-PK, PI3K, mTOR

>  <Form> (13)
Free Base

>  <CAS> (13)
371935-74-9

>  <URL> (13)
http://www.selleckchem.com/products/PI-103.html

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M  END
>  <Mol_ID> (14)
27

>  <Formula> (14)
C51H79NO13

>  <MolWeight> (14)
914.17186

>  <Cat> (14)
S1039

>  <Name> (14)
Rapamycin (Sirolimus)

>  <Synonyms> (14)
N/A 

>  <Target> (14)
mTOR 

>  <Form> (14)
Free Base

>  <CAS> (14)
53123-88-9

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

$$$$

csChFnd80/03032216422D

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 33 34  2  0  0  0  0
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M  END
>  <Mol_ID> (15)
28

>  <Formula> (15)
C28H24ClF3N4O6S

>  <MolWeight> (15)
637.0265696

>  <Cat> (15)
S1040

>  <Name> (15)
Sorafenib Tosylate

>  <Synonyms> (15)
Bay 43-9006 

>  <Target> (15)
VEGFR, PDGFR, Raf

>  <Form> (15)
Tosylate

>  <CAS> (15)
475207-59-1

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

$$$$
vorinostat.cdx
csChFnd80/03032216422D

 19 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (16)
31

>  <Formula> (16)
C14H20N2O3

>  <MolWeight> (16)
264.3202

>  <Cat> (16)
S1047

>  <Name> (16)
Vorinostat (SAHA, MK0683)

>  <Synonyms> (16)
SAHA, MK0683, suberoylanilide hydroxamic acid

>  <Target> (16)
HDAC

>  <Form> (16)
Free Base

>  <CAS> (16)
149647-78-9

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

$$$$
untitled.cdx
csChFnd80/03032216422D

 33 37  0  0  0  0  0  0  0  0999 V2000
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 20  9  1  0  0  0  0
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 32 30  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
>  <Mol_ID> (17)
32

>  <Formula> (17)
C23H28N8OS

>  <MolWeight> (17)
464.58642

>  <Cat> (17)
S1048

>  <Name> (17)
VX-680 (MK-0457, Tozasertib)

>  <Synonyms> (17)
N/A 

>  <Target> (17)
Aurora Kinase

>  <Form> (17)
Free Base

>  <CAS> (17)
639089-54-6

>  <URL> (17)
http://www.selleckchem.com/products/VX-680(MK-0457).html

$$$$
Y-27632 2HCL.cdx
csChFnd80/03032216422D

 20 19  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (18)
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C14H23Cl2N3O

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Y-27632 2HCl

>  <Synonyms> (18)
N/A

>  <Target> (18)
ROCK

>  <Form> (18)
Dihydrochloride

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

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

$$$$
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>  <Mol_ID> (19)
34

>  <Formula> (19)
C19H20N4O2S2

>  <MolWeight> (19)
400.5177

>  <Cat> (19)
S1052

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

>  <Synonyms> (19)
STA-4783

>  <Target> (19)
HSP

>  <Form> (19)
Free Base

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

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

$$$$
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>  <Mol_ID> (20)
36

>  <Formula> (20)
C32H29N5O2

>  <MolWeight> (20)
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>  <Cat> (20)
S1055

>  <Name> (20)
Enzastaurin (LY317615)

>  <Synonyms> (20)
N/A 

>  <Target> (20)
PKC 

>  <Form> (20)
Free Base

>  <CAS> (20)
170364-57-5

>  <URL> (20)
http://www.selleckchem.com/products/Enzastaurin.html

$$$$
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>  <Mol_ID> (21)
39

>  <Formula> (21)
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>  <MolWeight> (21)
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>  <Cat> (21)
S1061

>  <Name> (21)
Nutlin-3

>  <Synonyms> (21)
N/A

>  <Target> (21)
Mdm2

>  <Form> (21)
Free Base

>  <CAS> (21)
548472-68-0

>  <URL> (21)
http://www.selleckchem.com/products/Nutlin-3.html

$$$$
untitled.cdx
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>  <Mol_ID> (22)
40

>  <Formula> (22)
C28H30N6OS

>  <MolWeight> (22)
498.6424

>  <Cat> (22)
S1064

>  <Name> (22)
Masitinib (AB1010)

>  <Synonyms> (22)
N/A 

>  <Target> (22)
c-Kit, PDGFR, FGFR, FAK

>  <Form> (22)
Free Base

>  <CAS> (22)
790299-79-5

>  <URL> (22)
http://www.selleckchem.com/products/Masitinib-(AB1010).html

$$$$
untitled.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (23)
41

>  <Formula> (23)
C23H27N7O3S2

>  <MolWeight> (23)
513.63558

>  <Cat> (23)
S1065

>  <Name> (23)
Pictilisib (GDC-0941)

>  <Synonyms> (23)
RG7321

>  <Target> (23)
PI3K 

>  <Form> (23)
Free Base

>  <CAS> (23)
957054-30-7

>  <URL> (23)
http://www.selleckchem.com/products/GDC-0941.html

$$$$
NVP-AUY922 .cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (24)
43

>  <Formula> (24)
C26H31N3O5

>  <MolWeight> (24)
465.54144

>  <Cat> (24)
S1069

>  <Name> (24)
Luminespib (AUY-922, NVP-AUY922)

>  <Synonyms> (24)
VER-52296

>  <Target> (24)
HSP

>  <Form> (24)
Free Base

>  <CAS> (24)
747412-49-3

>  <URL> (24)
http://www.selleckchem.com/products/NVP-AUY922.html

$$$$
1.cdx
csChFnd80/03032216422D

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GSK-3 

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Free Base

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280744-09-4

>  <URL> (26)
http://www.selleckchem.com/products/SB-216763.html

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C21H16FN3OS

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SB 203580

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N/A

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p38 MAPK 

>  <Form> (27)
Free Base

>  <CAS> (27)
152121-47-6

>  <URL> (27)
http://www.selleckchem.com/products/SB-203580.html

$$$$
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>  <Mol_ID> (28)
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C20H14FN3O

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SB202190 (FHPI)

>  <Synonyms> (28)
N/A

>  <Target> (28)
p38 MAPK 

>  <Form> (28)
Free Base

>  <CAS> (28)
152121-30-7

>  <URL> (28)
http://www.selleckchem.com/products/SB-202190.html

$$$$

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C25H23Cl2N5O

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MK-2206 dihydrochloride

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>  <Target> (29)
Akt

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>  <CAS> (29)
1032350-13-2

>  <URL> (29)
http://www.selleckchem.com/products/MK-2206.html

$$$$
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ATM 

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587871-26-9

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>  <Target> (31)
Aurora Kinase

>  <Form> (31)
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869363-13-3

>  <URL> (31)
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>  <Form> (32)
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331771-20-1

>  <URL> (32)
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905281-76-7

>  <URL> (33)
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C19H17NO3

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S1105

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LY294002

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N/A

>  <Target> (34)
PI3K 

>  <Form> (34)
Free Base

>  <CAS> (34)
154447-36-6

>  <URL> (34)
http://www.selleckchem.com/products/LY294002.html

$$$$
U0126-EtOH.cdx
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>  <Mol_ID> (35)
68

>  <Formula> (35)
C20H22N6OS2

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S1102

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U0126-EtOH

>  <Synonyms> (35)
N/A

>  <Target> (35)
MEK

>  <Form> (35)
Ethanolate

>  <CAS> (35)
1173097-76-1

>  <URL> (35)
http://www.selleckchem.com/products/U0126.html

$$$$
untitled.cdx
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69

>  <Formula> (36)
C26H30N6O3

>  <MolWeight> (36)
474.5548

>  <Cat> (36)
S1107

>  <Name> (36)
Danusertib (PHA-739358)

>  <Synonyms> (36)
N/A 

>  <Target> (36)
Aurora Kinase, FGFR, Bcr-Abl, c-RET, Src

>  <Form> (36)
Free Base

>  <CAS> (36)
827318-97-8

>  <URL> (36)
http://www.selleckchem.com/products/PHA-739358(Danusertib).html

$$$$
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Everolimus (RAD001)

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Certican, Zortress, Afinitor

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mTOR

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Free Base

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159351-69-6

>  <URL> (37)
http://www.selleckchem.com/products/Everolimus(RAD001).html

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C25H24ClN7OS

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SRT1720 HCl

>  <Synonyms> (38)
N/A

>  <Target> (38)
Sirtuin

>  <Form> (38)
Hydrochloride

>  <CAS> (38)
1001645-58-4

>  <URL> (38)
http://www.selleckchem.com/products/SRT1720.html

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79

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Aurora Kinase

>  <Form> (39)
Free Base

>  <CAS> (39)
1028486-01-2

>  <URL> (39)
http://www.selleckchem.com/products/MLN8237.html

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>  <CAS> (40)
896466-04-9

>  <URL> (40)
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M  END
>  <Mol_ID> (41)
84

>  <Formula> (41)
C31H43N3O8

>  <MolWeight> (41)
585.68842

>  <Cat> (41)
S1141

>  <Name> (41)
17-AAG (Tanespimycin)

>  <Synonyms> (41)
N/A 

>  <Target> (41)
HSP

>  <Form> (41)
Free Base

>  <CAS> (41)
75747-14-7

>  <URL> (41)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

$$$$
17-DMAG.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (42)
86

>  <Formula> (42)
C32H49ClN4O8

>  <MolWeight> (42)
653.20646

>  <Cat> (42)
S1142

>  <Name> (42)
17-DMAG HCl (Alvespimycin)

>  <Synonyms> (42)
NSC 707545 

>  <Target> (42)
HSP

>  <Form> (42)
Hydrochloride

>  <CAS> (42)
467214-21-7

>  <URL> (42)
http://www.selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

$$$$
AG-490.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (43)
87

>  <Formula> (43)
C17H14N2O3

>  <MolWeight> (43)
294.30466

>  <Cat> (43)
S1143

>  <Name> (43)
AG-490 (Tyrphostin B42)

>  <Synonyms> (43)
N/A

>  <Target> (43)
JAK, EGFR

>  <Form> (43)
Free Base

>  <CAS> (43)
133550-30-8 

>  <URL> (43)
http://www.selleckchem.com/products/AG-490.html

$$$$
Docetaxel.cdx
csChFnd80/03032216422D

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33069-62-4

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$$$$
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STAT

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Free Base

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141430-65-1

>  <URL> (48)
http://www.selleckchem.com/products/ABT-751.html

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EGFR, HER2

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537705-08-1

>  <URL> (49)
http://www.selleckchem.com/products/CP-724714.html

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MEK

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Free Base

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167869-21-8

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http://www.selleckchem.com/products/PD-98059.html

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c-Kit, Raf, VEGFR

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Free Base

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755037-03-7

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EGFR

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Free Base

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1214265-57-2

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http://www.selleckchem.com/products/WZ8040.html

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Wnt/beta-catenin

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284028-89-3

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934353-76-1

>  <URL> (60)
http://www.selleckchem.com/products/ENMD-2076.html

$$$$
S119401 CUDC-101.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (61)
120

>  <Formula> (61)
C24H26N4O4

>  <MolWeight> (61)
434.48764

>  <Cat> (61)
S1194

>  <Name> (61)
CUDC-101

>  <Synonyms> (61)
N/A

>  <Target> (61)
HDAC, EGFR, HER2

>  <Form> (61)
Free Base

>  <CAS> (61)
1012054-59-9

>  <URL> (61)
http://www.selleckchem.com/products/CUDC-101.html

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/03032216422D

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>  <Mol_ID> (62)
126

>  <Formula> (62)
C27H30ClNO11

>  <MolWeight> (62)
579.9802

>  <Cat> (62)
S1208

>  <Name> (62)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (62)
N/A 

>  <Target> (62)
Topoisomerase

>  <Form> (62)
Hydrochloride

>  <CAS> (62)
25316-40-9

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

$$$$
KU-0063794.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (63)
136

>  <Formula> (63)
C25H31N5O4

>  <MolWeight> (63)
465.54474

>  <Cat> (63)
S1226

>  <Name> (63)
Ku-0063794

>  <Synonyms> (63)
N/A

>  <Target> (63)
mTOR 

>  <Form> (63)
Free Base

>  <CAS> (63)
938440-64-3

>  <URL> (63)
http://www.selleckchem.com/products/KU-0063794.html

$$$$
2-Methoxyestradiol.cdx
csChFnd80/03032216422D

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HIF

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362-07-2

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Arava

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Free Base

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75706-12-6

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

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CDK, Aurora Kinase

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443797-96-4

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http://www.selleckchem.com/products/JNJ-7706621.html

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mTOR 

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Free Base

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1062169-56-5

>  <URL> (67)
http://www.selleckchem.com/products/WYE-354.html

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    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    4.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  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 14  1  0  0  0  0
 14 10  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (69)
194

>  <Formula> (69)
C10H11N3O3S

>  <MolWeight> (69)
253.27764

>  <Cat> (69)
S1915

>  <Name> (69)
Sulfamethoxazole

>  <Synonyms> (69)
Gantanol

>  <Target> (69)
Antifection

>  <Form> (69)
Free Base

>  <CAS> (69)
723-46-6

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

$$$$
Epothilone A.cdx
csChFnd80/03032216422D

 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> (70)
204

>  <Formula> (70)
C26H39NO6S

>  <MolWeight> (70)
493.65596

>  <Cat> (70)
S1297

>  <Name> (70)
Epothilone A

>  <Synonyms> (70)
N/A

>  <Target> (70)
Microtubule Associated

>  <Form> (70)
Free Base

>  <CAS> (70)
152044-53-6

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

$$$$
Streptozocin.cdx
csChFnd80/03032216422D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  4  8  1  1  0  0  0
  2  9  1  1  0  0  0
  5 10  1  6  0  0  0
  3 11  1  6  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (71)
211

>  <Formula> (71)
C8H15N3O7

>  <MolWeight> (71)
265.2206

>  <Cat> (71)
S1312

>  <Name> (71)
Streptozotocin (STZ)

>  <Synonyms> (71)
NSC-85998

>  <Target> (71)
DNA alkylator

>  <Form> (71)
Free Base

>  <CAS> (71)
18883-66-4

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

$$$$
Alizarin.cdx
csChFnd80/03032216422D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
  7 16  2  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (72)
213

>  <Formula> (72)
C14H8O4

>  <MolWeight> (72)
240.21092

>  <Cat> (72)
S2526

>  <Name> (72)
Alizarin

>  <Synonyms> (72)
Anthraquinonic

>  <Target> (72)
P450 (e.g. CYP17)

>  <Form> (72)
Free Base

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

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

$$$$
Fluconazole.cdx
csChFnd80/03032216422D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1000    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    9.4777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    4.6364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    5.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4051    5.3364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6841    4.7670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6209    5.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209    7.0198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515    6.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  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  7  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  1  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (73)
219

>  <Formula> (73)
C13H12F2N6O

>  <MolWeight> (73)
306.2707864

>  <Cat> (73)
S1331

>  <Name> (73)
Fluconazole

>  <Synonyms> (73)
UK 49858

>  <Target> (73)
P450 (e.g. CYP17)

>  <Form> (73)
Free Base

>  <CAS> (73)
86386-73-4

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

$$$$
Genistein.cdx
csChFnd80/03032216422D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   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
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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
  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
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Topoisomerase
EGFR

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Free Base

>  <CAS> (74)
446-72-0

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

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C18H14N6O2

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TG100-115

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N/A

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PI3K

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Free Base

>  <CAS> (75)
677297-51-7

>  <URL> (75)
http://www.selleckchem.com/products/TG100-115.html

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232

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C21H24NNaO8S

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S1362

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Rigosertib (ON-01910)

>  <Synonyms> (76)
ON-01910

>  <Target> (76)
PLK

>  <Form> (76)
Sodium Salt

>  <CAS> (76)
1225497-78-8

>  <URL> (76)
http://www.selleckchem.com/products/ON-01910.html

$$$$
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>  <Mol_ID> (77)
234

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C27H41NO6S

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507.68254

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Patupilone (EPO906, Epothilone B)

>  <Synonyms> (77)
N/A 

>  <Target> (77)
Microtubule Associated

>  <Form> (77)
Free Base

>  <CAS> (77)
152044-54-7

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

$$$$
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csChFnd80/03032216422D

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 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (78)
235

>  <Formula> (78)
C22H19Cl3N8

>  <MolWeight> (78)
501.79886

>  <Cat> (78)
S2924

>  <Name> (78)
CHIR-99021 (CT99021) HCl

>  <Synonyms> (78)
N/A

>  <Target> (78)
PI3K/Akt/mTOR

>  <Form> (78)
Hydrochloride

>  <CAS> (78)
252917-06-9 (free base)

>  <URL> (78)
http://www.selleckchem.com/products/chir-99021-ct99021-hcl.html

$$$$
Pelitinib.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (79)
249

>  <Formula> (79)
C24H23ClFN5O2

>  <MolWeight> (79)
467.9231232

>  <Cat> (79)
S1392

>  <Name> (79)
Pelitinib (EKB-569)

>  <Synonyms> (79)
WAY-EKB 569

>  <Target> (79)
EGFR

>  <Form> (79)
Free Base

>  <CAS> (79)
257933-82-7

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

$$$$
resveratrol.cdx
csChFnd80/03032216422D

 17 18  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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 10 11  2  0  0  0  0
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M  END
>  <Mol_ID> (80)
251

>  <Formula> (80)
C14H12O3

>  <MolWeight> (80)
228.24328

>  <Cat> (80)
S1396

>  <Name> (80)
Resveratrol

>  <Synonyms> (80)
N/A

>  <Target> (80)
Sirtuin

>  <Form> (80)
Free Base

>  <CAS> (80)
501-36-0

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

$$$$
Trilostane.cdx
csChFnd80/03032216422D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.4138    3.0899    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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 18 19  3  0  0  0  0
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 12 25  1  1  0  0  0
 17 26  1  1  0  0  0
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M  END
>  <Mol_ID> (81)
257

>  <Formula> (81)
C20H27NO3

>  <MolWeight> (81)
329.43328

>  <Cat> (81)
S1404

>  <Name> (81)
Trilostane

>  <Synonyms> (81)
Vetoryl

>  <Target> (81)
Dehydrogenase

>  <Form> (81)
Free Base

>  <CAS> (81)
13647-35-3

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

$$$$
Voriconazole.cdx
csChFnd80/03032216422D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4207    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
 10 12  1  1  0  0  0
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 11 14  2  0  0  0  0
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 18 11  1  0  0  0  0
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M  END
>  <Mol_ID> (82)
275

>  <Formula> (82)
C16H14F3N5O

>  <MolWeight> (82)
349.3104696

>  <Cat> (82)
S1442

>  <Name> (82)
Voriconazole

>  <Synonyms> (82)
Vfend

>  <Target> (82)
P450

>  <Form> (82)
Free Base

>  <CAS> (82)
137234-62-9

>  <URL> (82)
http://www.selleckchem.com/products/Voriconazole.html

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/03032216422D

 42 46  0  0  0  0  0  0  0  0999 V2000
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   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
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    7.2578    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 23 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
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M  END
>  <Mol_ID> (83)
279

>  <Formula> (83)
C31H31ClFN7O2

>  <MolWeight> (83)
588.0749432

>  <Cat> (83)
S1451

>  <Name> (83)
Aurora A Inhibitor I

>  <Synonyms> (83)
N/A

>  <Target> (83)
Aurora Kinase

>  <Form> (83)
Free Base

>  <CAS> (83)
1158838-45-9

>  <URL> (83)
http://www.selleckchem.com/products/Aurora-A-Inhibitor-I.html

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/03032216422D

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    6.0580    9.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (84)
280

>  <Formula> (84)
C30H33ClN4O2

>  <MolWeight> (84)
517.06162

>  <Cat> (84)
S1452

>  <Name> (84)
Ispinesib (SB-715992)

>  <Synonyms> (84)
N/A 

>  <Target> (84)
Kinesin

>  <Form> (84)
Free Base

>  <CAS> (84)
336113-53-2

>  <URL> (84)
http://www.selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

$$$$
PHA-6806320.cdx
csChFnd80/03032216422D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (85)
282

>  <Formula> (85)
C28H35N7O2

>  <MolWeight> (85)
501.6232

>  <Cat> (85)
S1454

>  <Name> (85)
PHA-680632

>  <Synonyms> (85)
N/A

>  <Target> (85)
Aurora Kinase

>  <Form> (85)
Free Base

>  <CAS> (85)
398493-79-3

>  <URL> (85)
http://www.selleckchem.com/products/PHA-680632.html

$$$$
Thiazovivin.cdx
csChFnd80/03032216422D

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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (86)
285

>  <Formula> (86)
C15H13N5OS

>  <MolWeight> (86)
311.36162

>  <Cat> (86)
S1459

>  <Name> (86)
Thiazovivin

>  <Synonyms> (86)
N/A

>  <Target> (86)
ROCK

>  <Form> (86)
Free Base

>  <CAS> (86)
1226056-71-8

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

$$$$
sp600125.cdx
csChFnd80/03032216422D

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N/A

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PI3K, VEGFR

>  <Form> (91)
Free Base

>  <CAS> (91)
593960-11-3

>  <URL> (91)
http://www.selleckchem.com/products/PIK-93.html

$$$$
AP24534.cdx
csChFnd80/03032216422D

 39 43  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (92)
308

>  <Formula> (92)
C29H27F3N6O

>  <MolWeight> (92)
532.5594896

>  <Cat> (92)
S1490

>  <Name> (92)
Ponatinib (AP24534)

>  <Synonyms> (92)
N/A 

>  <Target> (92)
Bcr-Abl, VEGFR, FGFR, PDGFR, Flt

>  <Form> (92)
Free Base

>  <CAS> (92)
943319-70-8

>  <URL> (92)
http://www.selleckchem.com/products/AP24534.html

$$$$
Fludarabine.cdx
csChFnd80/03032216422D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (93)
309

>  <Formula> (93)
C10H12FN5O4

>  <MolWeight> (93)
285.2317832

>  <Cat> (93)
S1491

>  <Name> (93)
Fludarabine (Fludara)

>  <Synonyms> (93)
F-ara-A, NSC 118218 

>  <Target> (93)
STAT, DNA/RNA Synthesis

>  <Form> (93)
Free Base

>  <CAS> (93)
21679-14-1

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

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/03032216422D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (94)
311

>  <Formula> (94)
C23H31NO7

>  <MolWeight> (94)
433.49474

>  <Cat> (94)
S1501

>  <Name> (94)
Mycophenolate mofetil (CellCept)

>  <Synonyms> (94)
CellCept, RS 61443, TM-MMF

>  <Target> (94)
Dehydrogenase

>  <Form> (94)
Free Base

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

>  <URL> (94)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

$$$$
P529.cdx
csChFnd80/03032216422D

 30 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (95)
317

>  <Formula> (95)
C24H22O6

>  <MolWeight> (95)
406.42788

>  <Cat> (95)
S2238

>  <Name> (95)
Palomid 529

>  <Synonyms> (95)
P529

>  <Target> (95)
mTOR

>  <Form> (95)
Free Base

>  <CAS> (95)
914913-88-5

>  <URL> (95)
http://www.selleckchem.com/products/Palomid-529-P529.html

$$$$
XL-765.cdx
csChFnd80/03032216422D

 43 47  0  0  0  0  0  0  0  0999 V2000
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1094614-84-2

>  <URL> (97)
http://www.selleckchem.com/products/BIX-02188.html

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1094614-85-3

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$$$$
Clarithromycin.cdx
csChFnd80/03032216422D

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C38H69NO13

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S2555

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Clarithromycin (Biaxin, Klacid)

>  <Synonyms> (100)
Crixan, Klaricid, Klabax, Claripen, Clarem, Claridar, Fromilid, Clacid, Clacee, Vikrol, Infex, Clari 

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P450

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Free Base

>  <CAS> (100)
81103-11-9

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

$$$$
AZD 8055.cdx
csChFnd80/03032216422D

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339

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C25H31N5O4

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AZD8055

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N/A 

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mTOR

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Free Base

>  <CAS> (101)
1009298-09-2

>  <URL> (101)
http://www.selleckchem.com/products/AZD8055.html

$$$$
EX527.cdx
csChFnd80/03032216422D

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EX 527

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Sirtuin

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Free Base

>  <CAS> (102)
49843-98-3

>  <URL> (102)
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$$$$
PHT-427.cdx
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1191951-57-1

>  <URL> (103)
http://www.selleckchem.com/products/PHT-427.html

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Akt, S6 kinase

>  <Form> (104)
Free Base

>  <CAS> (104)
857531-00-1

>  <URL> (104)
http://www.selleckchem.com/products/AT7867.html

$$$$
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csChFnd80/03032216422D

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PD318088

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N/A

>  <Target> (105)
MEK 

>  <Form> (105)
Free Base

>  <CAS> (105)
391210-00-7 

>  <URL> (105)
http://www.selleckchem.com/products/PD318088.html

$$$$
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csChFnd80/03032216422D

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ATM 

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Free Base

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925701-49-1

>  <URL> (106)
http://www.selleckchem.com/products/KU-60019.html

$$$$
Fasudil HCl.cdx
csChFnd80/03032216422D

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Fasudil HCl (HA-1077)

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ROCK

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105628-07-7

>  <URL> (107)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
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    3.4707    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    7.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    7.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    7.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    6.5085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    5.4681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    8.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075   10.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   10.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9421    3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5614    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7738    5.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    6.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7738    8.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    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
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  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
  2 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
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 14 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 38  1  0  0  0  0
 38 14  1  0  0  0  0
 31 39  1  0  0  0  0
M  END
>  <Mol_ID> (108)
353

>  <Formula> (108)
C31H37N5O3

>  <MolWeight> (108)
527.65718

>  <Cat> (108)
S1574

>  <Name> (108)
BIRB 796 (Doramapimod)

>  <Synonyms> (108)
N/A

>  <Target> (108)
p38 MAPK

>  <Form> (108)
Free Base

>  <CAS> (108)
285983-48-4

>  <URL> (108)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$

csChFnd80/03032216422D

 38 41  0  0  0  0  0  0  0  0999 V2000
    5.2249  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249  -13.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373  -13.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498  -13.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373  -11.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622  -13.9902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745  -13.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622  -11.1902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2249   -9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2829  -11.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8580   -6.9975    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    2.7999   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5618  -11.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4986  -10.7217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7985   -9.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4292   -9.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8861  -10.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4153  -12.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8024  -12.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6603  -11.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1311   -9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    4.4926   -8.3950    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
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 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
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 17 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 17  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (109)
360

>  <Formula> (109)
C27H30Cl2F2N6O

>  <MolWeight> (109)
563.4695064

>  <Cat> (109)
S2686

>  <Name> (109)
NVP-BSK805 2HCl

>  <Synonyms> (109)
N/A

>  <Target> (109)
JAK

>  <Form> (109)
HCl

>  <CAS> (109)
1092499-93-8 (free base)

>  <URL> (109)
http://www.selleckchem.com/products/nvp-bsk805.html

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/03032216422D

 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
    2.4165    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  9 33  1  1  0  0  0
 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (110)
368

>  <Formula> (110)
C29H35NO2

>  <MolWeight> (110)
429.5937

>  <Cat> (110)
S2606

>  <Name> (110)
Mifepristone (Mifeprex)

>  <Synonyms> (110)
RU-486, Mifegyne 

>  <Target> (110)
Estrogen/progestogen Receptor

>  <Form> (110)
Free Base

>  <CAS> (110)
84371-65-3

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

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/03032216422D

 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> (111)
374

>  <Formula> (111)
C5H9NO3S

>  <MolWeight> (111)
163.19486

>  <Cat> (111)
S1623

>  <Name> (111)
Acetylcysteine

>  <Synonyms> (111)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

>  <Target> (111)
AChR

>  <Form> (111)
Free Base

>  <CAS> (111)
616-91-1

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

$$$$
ALINIA (nitazoxanide).cdx
csChFnd80/03032216422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2040    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7693    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999    4.1899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3368    5.7555    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5167    6.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3852    5.9938    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (112)
377

>  <Formula> (112)
C12H9N3O5S

>  <MolWeight> (112)
307.28196

>  <Cat> (112)
S1627

>  <Name> (112)
Nitazoxanide (Alinia, Annita)

>  <Synonyms> (112)
Daxon, Dexidex, Kidonax, Pacovanton, Paramix, Nitax, Zox, Nitazox, Toza

>  <Target> (112)
Others

>  <Form> (112)
Free Base

>  <CAS> (112)
55981-09-4

>  <URL> (112)
http://www.selleckchem.com/products/Nitazoxanide(Alinia).html

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/03032216422D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (113)
380

>  <Formula> (113)
C5H4N4O

>  <MolWeight> (113)
136.11146

>  <Cat> (113)
S1630

>  <Name> (113)
Allopurinol (Zyloprim)

>  <Synonyms> (113)
Aloprim

>  <Target> (113)
Others

>  <Form> (113)
Free Base

>  <CAS> (113)
315-30-0

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

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/03032216422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    3.2220    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (114)
381

>  <Formula> (114)
C5H4N4NaO+

>  <MolWeight> (114)
159.10123

>  <Cat> (114)
S1631

>  <Name> (114)
Allopurinol Sodium (Aloprim)

>  <Synonyms> (114)
 Lopurin, Zyloprim, Aloprim

>  <Target> (114)
Others

>  <Form> (114)
Sodium Salt

>  <CAS> (114)
17795-21-0

>  <URL> (114)
http://www.selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

$$$$
ALBENZA (albendazole).cdx
csChFnd80/03032216422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8329    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 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
   10.8073    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5049    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9000    2.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5976    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    3.8165    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  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
 12 13  1  0  0  0  0
  8 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
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (115)
384

>  <Formula> (115)
C12H15N3O2S

>  <MolWeight> (115)
265.3314

>  <Cat> (115)
S1640

>  <Name> (115)
Albendazole (Albenza)

>  <Synonyms> (115)
Albenza, Eskazole, Zentel, Andazol 

>  <Target> (115)
Microtubule Associated

>  <Form> (115)
Free Base

>  <CAS> (115)
54965-21-8

>  <URL> (115)
http://www.selleckchem.com/products/Albendazole(Albenza).html

$$$$
Artemisinin.cdx
csChFnd80/03032216422D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.3912    4.5588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0912    3.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    3.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5019    4.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    5.4860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2405    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    5.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632    3.4825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9200    4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153    5.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    6.2747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    6.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497    7.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871    1.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512    2.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9757    2.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3636    1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    5.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    4.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857    2.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  5 12  1  6  0  0  0
 11 13  1  6  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
  8 17  1  6  0  0  0
 16 18  1  1  0  0  0
 15 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  6  0  0  0
 21 22  1  0  0  0  0
  4 22  1  6  0  0  0
  3 23  1  1  0  0  0
M  END
>  <Mol_ID> (116)
390

>  <Formula> (116)
C15H22O5

>  <MolWeight> (116)
282.33218

>  <Cat> (116)
S1282

>  <Name> (116)
Artemisinin

>  <Synonyms> (116)
Qinghaosu

>  <Target> (116)
Antifection

>  <Form> (116)
Free Base

>  <CAS> (116)
63968-64-9

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

$$$$
Artesunate.cdx
csChFnd80/03032216422D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.5918    3.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2242    3.1843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7998    1.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7430    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1106    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5350    2.4491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2103    4.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140    6.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2519    6.3299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1497    5.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374    4.0667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9903    3.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9026    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698    3.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454    2.4331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2886    1.3985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7352    0.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    5.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2589    4.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9535    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586    4.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2239    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    2.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873    0.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027    2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    4.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  1 12  1  6  0  0  0
  6 13  1  6  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  3  1  0  0  0  0
  3 17  1  6  0  0  0
  9 18  1  0  0  0  0
  2 19  1  6  0  0  0
 18 19  1  0  0  0  0
  9 20  1  1  0  0  0
 11 21  1  1  0  0  0
 16 22  1  1  0  0  0
 15 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (117)
391

>  <Formula> (117)
C19H28O8

>  <MolWeight> (117)
384.42082

>  <Cat> (117)
S2265

>  <Name> (117)
Artesunate

>  <Synonyms> (117)
N/A

>  <Target> (117)
STAT

>  <Form> (117)
Free Base

>  <CAS> (117)
88495-63-0

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

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/03032216422D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837    1.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  2  7  1  0  0  0  0
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 11 12  1  0  0  0  0
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 14 11  1  0  0  0  0
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 17 18  2  0  0  0  0
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 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 14 24  1  1  0  0  0
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 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (118)
398

>  <Formula> (118)
C24H21F2NO3

>  <MolWeight> (118)
409.4252464

>  <Cat> (118)
S1655

>  <Name> (118)
Ezetimibe (Zetia)

>  <Synonyms> (118)
Zetia, Ezetrol

>  <Target> (118)
Others

>  <Form> (118)
Free Base

>  <CAS> (118)
163222-33-1

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

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/03032216422D

 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> (119)
409

>  <Formula> (119)
C10H20N2S4

>  <MolWeight> (119)
296.5392

>  <Cat> (119)
S1680

>  <Name> (119)
Disulfiram (Antabuse)

>  <Synonyms> (119)
Antabuse, Antabus

>  <Target> (119)
Dehydrogenase

>  <Form> (119)
Free Base

>  <CAS> (119)
97-77-8

>  <URL> (119)
http://www.selleckchem.com/products/Disulfiram(Antabuse).html

$$$$
APRISO (mesalamine).cdx
csChFnd80/03032216422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (120)
410

>  <Formula> (120)
C7H7NO3

>  <MolWeight> (120)
153.13538

>  <Cat> (120)
S1681

>  <Name> (120)
Mesalamine (Lialda)

>  <Synonyms> (120)
Apriso, 5-aminosalicylic acid, Mesalazine, Asacol, Pentasa, Canasa 

>  <Target> (120)
I¦ÊB/IKK

>  <Form> (120)
Free Base

>  <CAS> (120)
89-57-6

>  <URL> (120)
http://www.selleckchem.com/products/Mesalamine(Lialda).html

$$$$
DCC-2036.cdx
csChFnd80/03032216422D

 41 45  0  0  0  0  0  0  0  0999 V2000
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    9.5160    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    2.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    4.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1945    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3244    2.7780    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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 13  8  1  0  0  0  0
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 14 15  1  0  0  0  0
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  2 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  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
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 27 23  2  0  0  0  0
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 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
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 41 35  1  0  0  0  0
M  END
>  <Mol_ID> (121)
427

>  <Formula> (121)
C30H28FN7O3

>  <MolWeight> (121)
553.5868232

>  <Cat> (121)
S2634

>  <Name> (121)
DCC-2036 (Rebastinib)

>  <Synonyms> (121)
N/A 

>  <Target> (121)
Bcr-Abl

>  <Form> (121)
Free Base

>  <CAS> (121)
1020172-07-9

>  <URL> (121)
http://www.selleckchem.com/products/dcc-2036.html

$$$$
Baricitinib.cdx
csChFnd80/03032216422D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.7433    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7634    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4211    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7551    3.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
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  3  6  1  0  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 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
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
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 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 11 17  1  0  0  0  0
  3  8  1  0  0  0  0
 22 23  2  0  0  0  0
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  1 22  1  0  0  0  0
M  END
>  <Mol_ID> (122)
472

>  <Formula> (122)
C16H17N7O2S

>  <MolWeight> (122)
371.41688

>  <Cat> (122)
S2851

>  <Name> (122)
Baricitinib (LY3009104)

>  <Synonyms> (122)
INCB 28050

>  <Target> (122)
JAK

>  <Form> (122)
Free Base

>  <CAS> (122)
1187594-09-7

>  <URL> (122)
http://www.selleckchem.com/products/baricitinib-ly3009104.html

$$$$
clemastine fumarate.cdx
csChFnd80/03032216422D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.2569    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (123)
479

>  <Formula> (123)
C25H30ClNO5

>  <MolWeight> (123)
459.9624

>  <Cat> (123)
S1847

>  <Name> (123)
Clemastine Fumarate

>  <Synonyms> (123)
Tavist, Agasten 

>  <Target> (123)
Histamine Receptor

>  <Form> (123)
Fumarate

>  <CAS> (123)
14976-57-9

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

$$$$
Methylthiouracil.cdx
csChFnd80/03032216422D

  9  9  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  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> (124)
481

>  <Formula> (124)
C5H6N2OS

>  <MolWeight> (124)
142.17894

>  <Cat> (124)
S3138

>  <Name> (124)
Methylthiouracil

>  <Synonyms> (124)
N/A

>  <Target> (124)
Others

>  <Form> (124)
Free Base

>  <CAS> (124)
20547

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

$$$$
Metformin hydrochloride.cdx
csChFnd80/03032216422D

 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> (125)
486

>  <Formula> (125)
C4H12ClN5

>  <MolWeight> (125)
165.62458

>  <Cat> (125)
S1950

>  <Name> (125)
Metformin hydrochloride (Glucophage)

>  <Synonyms> (125)
Glucophage, Riomet, Diabex

>  <Target> (125)
Others

>  <Form> (125)
Hydrochloride

>  <CAS> (125)
1115-70-4

>  <URL> (125)
http://www.selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Methoxsalen.cdx
csChFnd80/03032216422D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (126)
487

>  <Formula> (126)
C12H8O4

>  <MolWeight> (126)
216.18952

>  <Cat> (126)
S1952

>  <Name> (126)
Methoxsalen (Oxsoralen)

>  <Synonyms> (126)
Xanthotoxin, Metoxaleno,  Dltasoralen, Meladinine, Uvadex

>  <Target> (126)
P450 (e.g. CYP17)

>  <Form> (126)
Free Base

>  <CAS> (126)
298-81-7

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

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/03032216422D

 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
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  2  0  0  0  0
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 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> (127)
492

>  <Formula> (127)
C32H37NO8

>  <MolWeight> (127)
563.63808

>  <Cat> (127)
S1972

>  <Name> (127)
Tamoxifen Citrate (Nolvadex)

>  <Synonyms> (127)
Istubal

>  <Target> (127)
Estrogen/progestogen Receptor

>  <Form> (127)
Citrate

>  <CAS> (127)
54965-24-1

>  <URL> (127)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
PROPYLTHIOURACIL (propylthiouracil).cdx
csChFnd80/03032216422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  6 10  2  0  0  0  0
  4 11  2  0  0  0  0
M  END
>  <Mol_ID> (128)
495

>  <Formula> (128)
C7H10N2OS

>  <MolWeight> (128)
170.2321

>  <Cat> (128)
S1988

>  <Name> (128)
Propylthiouracil

>  <Synonyms> (128)
6-n-Propylthiouracil

>  <Target> (128)
Others

>  <Form> (128)
Free Base

>  <CAS> (128)
51-52-5

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

$$$$
Sinomenine.cdx
csChFnd80/03032216422D

 25 28  0  0  0  0  0  0  0  0999 V2000
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    6.0580    4.8951    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
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    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 N   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
    7.2789    3.4660    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  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
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 12 19  2  0  0  0  0
 18 20  1  0  0  0  0
  9 21  1  6  0  0  0
  7 22  1  6  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  8 25  1  6  0  0  0
M  END
>  <Mol_ID> (129)
505

>  <Formula> (129)
C19H23NO4

>  <MolWeight> (129)
329.39022

>  <Cat> (129)
S2359

>  <Name> (129)
Sinomenine (Cucoline)

>  <Synonyms> (129)
Cucoline, Kukoline, Coculine, Sabianine A 

>  <Target> (129)
Others

>  <Form> (129)
Free Base

>  <CAS> (129)
115-53-7

>  <URL> (129)
http://www.selleckchem.com/products/Sinomenine(Cucoline).html

$$$$
Tangeretin.cdx
csChFnd80/03032216422D

 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> (130)
507

>  <Formula> (130)
C20H20O7

>  <MolWeight> (130)
372.3686

>  <Cat> (130)
S2363

>  <Name> (130)
Tangeretin (Tangeritin)

>  <Synonyms> (130)
Tangeritin, Ponkanetin, Pentamethoxyflavone 

>  <Target> (130)
ROS

>  <Form> (130)
Free Base

>  <CAS> (130)
481-53-8

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

$$$$
Troxerutin.cdx
csChFnd80/03032216422D

 52 56  0  0  0  0  0  0  0  0999 V2000
    4.8371    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538   10.4976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413   11.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289   10.4976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 26 13  1  6  0  0  0
 26 27  1  0  0  0  0
 28 10  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
  6 33  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 38  1  6  0  0  0
 38 39  1  0  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 30 46  1  6  0  0  0
 44 47  1  1  0  0  0
 42 48  1  1  0  0  0
 43 49  1  6  0  0  0
 41 50  1  1  0  0  0
 31 51  1  1  0  0  0
 29 52  1  1  0  0  0
M  END
>  <Mol_ID> (131)
511

>  <Formula> (131)
C33H42O19

>  <MolWeight> (131)
742.67518

>  <Cat> (131)
S2369

>  <Name> (131)
Troxerutin

>  <Synonyms> (131)
Trihydroxyethylrutin, Troxerutin

>  <Target> (131)
Thrombin

>  <Form> (131)
Free Base

>  <CAS> (131)
7085-55-4

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

$$$$
Vanillylacetone.cdx
csChFnd80/03032216422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   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
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (132)
513

>  <Formula> (132)
C11H14O3

>  <MolWeight> (132)
194.22706

>  <Cat> (132)
S2371

>  <Name> (132)
Vanillylacetone

>  <Synonyms> (132)
N/A

>  <Target> (132)
Others

>  <Form> (132)
Free Base

>  <CAS> (132)
122-48-5

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

$$$$
Ammonium Glycyrrhizinate.cdx
csChFnd80/03032216422D

 64 69  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.4000    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    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  1  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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1201    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9077    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (133)
518

>  <Formula> (133)
C42H65NO16

>  <MolWeight> (133)
839.9626

>  <Cat> (133)
S2376

>  <Name> (133)
Ammonium Glycyrrhizinate (AMGZ)

>  <Synonyms> (133)
AMGZ

>  <Target> (133)
Dehydrogenase

>  <Form> (133)
Glycyrrhizic acid salt

>  <CAS> (133)
1407-03-0

>  <URL> (133)
http://www.selleckchem.com/products/Ammonium-Glycyrrhizinate(AMGZ).html

$$$$
Biochanin A.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (134)
519

>  <Formula> (134)
C16H12O5

>  <MolWeight> (134)
284.26348

>  <Cat> (134)
S2377

>  <Name> (134)
Biochanin A (4-Methylgenistein)

>  <Synonyms> (134)
4-Methylgenistein

>  <Target> (134)
FAAH

>  <Form> (134)
Free Base

>  <CAS> (134)
491-80-5

>  <URL> (134)
http://www.selleckchem.com/products/Biochanin-A(4-Methylgenistein).html

$$$$
Dioscin.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (135)
521

>  <Formula> (135)
C45H72O16

>  <MolWeight> (135)
869.04358

>  <Cat> (135)
S2379

>  <Name> (135)
Dioscin (Collettiside III)

>  <Synonyms> (135)
Collettiside III, CCRIS 4123 

>  <Target> (135)
Others

>  <Form> (135)
Free Base

>  <CAS> (135)
19057-60-4 

>  <URL> (135)
http://www.selleckchem.com/products/Dioscin(Collettiside-III).html

$$$$
Diosmetin.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (136)
522

>  <Formula> (136)
C16H12O6

>  <MolWeight> (136)
300.26288

>  <Cat> (136)
S2380

>  <Name> (136)
Diosmetin (Luteolin 4-methyl ether)

>  <Synonyms> (136)
Luteolin 4-methyl ether

>  <Target> (136)
P450 (e.g. CYP17)

>  <Form> (136)
Free Base

>  <CAS> (136)
520-34-3

>  <URL> (136)
http://www.selleckchem.com/products/Diosmetin(Luteolin-4-methyl-ether).html

$$$$
Gastrodin.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (137)
524

>  <Formula> (137)
C13H18O7

>  <MolWeight> (137)
286.27782

>  <Cat> (137)
S2383

>  <Name> (137)
Gastrodin (Gastrodine)

>  <Synonyms> (137)
Gastrodine

>  <Target> (137)
Others

>  <Form> (137)
Free Base

>  <CAS> (137)
62499-27-8 

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

$$$$

csChFnd80/03032216422D

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>  <Mol_ID> (138)
528

>  <Formula> (138)
C32H45BrN2O8

>  <MolWeight> (138)
665.6123

>  <Cat> (138)
S2387

>  <Name> (138)
Lappaconite Hydrobromide

>  <Synonyms> (138)
N/A

>  <Target> (138)
Others

>  <Form> (138)
Hydrobromide

>  <CAS> (138)
97792-45-5 

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

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/03032216422D

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S2389

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Naringin Dihydrochalcone (Naringin DC)

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Naringin DC

>  <Target> (139)
Phospholipase (e.g. PLA)

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Free Base

>  <CAS> (139)
18916-17-1

>  <URL> (139)
http://www.selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

$$$$
Arry-380.cdx
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>  <Mol_ID> (140)
544

>  <Formula> (140)
C29H27N7O4S

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S2752

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HER2 Inhibitor 1

>  <Synonyms> (140)
N/A

>  <Target> (140)
HER2, EGFR

>  <Form> (140)
Free Base

>  <CAS> (140)
937265-83-3

>  <URL> (140)
http://www.selleckchem.com/products/arry-380.html

$$$$
AT13387.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (141)
548

>  <Formula> (141)
C24H31N3O3

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409.52124

>  <Cat> (141)
S1163

>  <Name> (141)
Onalespib (AT13387)

>  <Synonyms> (141)
N/A

>  <Target> (141)
HSP

>  <Form> (141)
Free Base

>  <CAS> (141)
912999-49-6

>  <URL> (141)
http://www.selleckchem.com/products/at13387.html

$$$$
AZ628.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (142)
549

>  <Formula> (142)
C27H25N5O2

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AZ628

>  <Synonyms> (142)
N/A

>  <Target> (142)
Raf 

>  <Form> (142)
Free Base

>  <CAS> (142)
878739-06-1

>  <URL> (142)
http://www.selleckchem.com/products/az628.html

$$$$
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>  <Mol_ID> (143)
550

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N/A

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GSK-3

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Free Base

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252935-94-7

>  <URL> (143)
http://www.selleckchem.com/products/chir-98014.html

$$$$
Ganetespib(STA-9090).cdx
csChFnd80/03032216422D

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551

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364.3978

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S1159

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Ganetespib (STA-9090)

>  <Synonyms> (144)
N/A 

>  <Target> (144)
HSP

>  <Form> (144)
Free Base

>  <CAS> (144)
888216-25-9

>  <URL> (144)
http://www.selleckchem.com/products/ganetespib-sta-9090.html

$$$$
Lapatinib freebase.cdx
csChFnd80/03032216422D

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553

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C29H26ClFN4O4S

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Lapatinib

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N/A

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EGFR, HER2

>  <Form> (145)
Free Base

>  <CAS> (145)
231277-92-2

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

$$$$
NVP-BGT226.cdx
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>  <Mol_ID> (146)
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N/A 

>  <Target> (146)
PI3K, mTOR

>  <Form> (146)
Maleate

>  <CAS> (146)
1245537-68-1

>  <URL> (146)
http://www.selleckchem.com/products/nvp-bgt226.html

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557

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YM201636

>  <Synonyms> (147)
N/A

>  <Target> (147)
PI3K 

>  <Form> (147)
Free Base

>  <CAS> (147)
371942-69-7

>  <URL> (147)
http://www.selleckchem.com/products/ym201636.html

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574.66248

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>  <Synonyms> (148)
N/A

>  <Target> (148)
HSP

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Free Base

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819812-04-9

>  <URL> (148)
http://www.selleckchem.com/products/kw-2478.html

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>  <CAS> (149)
702675-74-9

>  <URL> (149)
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702674-56-4

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http://www.selleckchem.com/products/bx-912.html

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847499-27-8

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http://www.selleckchem.com/products/cep-18770.html

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1339928-25-4

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http://www.selleckchem.com/products/cudc-907.html

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587

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TAK-285

>  <Synonyms> (158)
N/A

>  <Target> (158)
EGFR, HER2

>  <Form> (158)
Free Base

>  <CAS> (158)
871026-44-7

>  <URL> (158)
http://www.selleckchem.com/products/tak-285.html

$$$$
Laquinimod(ABR-215062).cdx
csChFnd80/03032216422D

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589

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S2787

>  <Name> (159)
Laquinimod (ABR-215062)

>  <Synonyms> (159)
N/A 

>  <Target> (159)
Immunology & Inflammation related

>  <Form> (159)
Free Base

>  <CAS> (159)
248281-84-7

>  <URL> (159)
http://www.selleckchem.com/products/laquinimod-abr-215062.html

$$$$
CP-690550.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (160)
590

>  <Formula> (160)
C16H20N6O

>  <MolWeight> (160)
312.3696

>  <Cat> (160)
S2789

>  <Name> (160)
Tofacitinib (CP-690550, Tasocitinib)

>  <Synonyms> (160)
Tasocitinib 

>  <Target> (160)
JAK

>  <Form> (160)
Free Base

>  <CAS> (160)
477600-75-2

>  <URL> (160)
http://www.selleckchem.com/products/tofacitinib-cp-690550.html

$$$$
WP1066.cdx
csChFnd80/03032216422D

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593

>  <Formula> (161)
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>  <MolWeight> (161)
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>  <Cat> (161)
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WP1066

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N/A

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JAK 

>  <Form> (161)
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>  <CAS> (161)
857064-38-1

>  <URL> (161)
http://www.selleckchem.com/products/wp1066.html

$$$$
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10083-24-6

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

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Sotrastaurin£¨AEB071£©.cdx
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425637-18-9

>  <URL> (164)
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1001264-89-6

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1195765-45-7

>  <URL> (169)
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1217486-61-7

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1257704-57-6

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>  <Mol_ID> (175)
625

>  <Formula> (175)
C15H10O7

>  <MolWeight> (175)
302.2357

>  <Cat> (175)
S2391

>  <Name> (175)
Quercetin (Sophoretin)

>  <Synonyms> (175)
Meletin, Quercetine

>  <Target> (175)
PI3K, PKC, Src, Sirtuin

>  <Form> (175)
Free Base

>  <CAS> (175)
117-39-5

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

$$$$
Sesamin.cdx
csChFnd80/03032216422D

 28 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (176)
626

>  <Formula> (176)
C20H18O6

>  <MolWeight> (176)
354.35332

>  <Cat> (176)
S2392

>  <Name> (176)
Sesamin (Fagarol)

>  <Synonyms> (176)
Fagarol, Sezamin

>  <Target> (176)
Others

>  <Form> (176)
Free Base

>  <CAS> (176)
607-80-7

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

$$$$
Naringenin.cdx
csChFnd80/03032216422D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (177)
628

>  <Formula> (177)
C15H12O5

>  <MolWeight> (177)
272.25278

>  <Cat> (177)
S2394

>  <Name> (177)
Naringenin

>  <Synonyms> (177)
N/A

>  <Target> (177)
P450

>  <Form> (177)
Free Base

>  <CAS> (177)
480-41-1

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

$$$$
Salidroside.cdx
csChFnd80/03032216422D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (178)
629

>  <Formula> (178)
C14H20O7

>  <MolWeight> (178)
300.3044

>  <Cat> (178)
S2396

>  <Name> (178)
Salidroside (Rhodioloside)

>  <Synonyms> (178)
Rhodioloside

>  <Target> (178)
Others

>  <Form> (178)
Free Base

>  <CAS> (178)
10338-51-9

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

$$$$
AZD8330.cdx
csChFnd80/03032216422D

 25 26  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (179)
642

>  <Formula> (179)
C16H17FIN3O4

>  <MolWeight> (179)
461.2267532

>  <Cat> (179)
S2134

>  <Name> (179)
AZD8330

>  <Synonyms> (179)
N/A 

>  <Target> (179)
MEK

>  <Form> (179)
Free Base

>  <CAS> (179)
869357-68-6

>  <URL> (179)
http://www.selleckchem.com/products/AZD8330(ARRY-424704).html

$$$$
KW2449.cdx
csChFnd80/03032216422D

 25 28  0  0  0  0  0  0  0  0999 V2000
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>  <Target> (180)
Flt, Bcr-Abl, Aurora Kinase

>  <Form> (180)
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>  <CAS> (180)
1000669-72-6

>  <URL> (180)
http://www.selleckchem.com/products/KW-2449.html

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RAF265 (CHIR-265)

>  <Synonyms> (181)
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>  <Target> (181)
Raf, VEGFR

>  <Form> (181)
Free Base

>  <CAS> (181)
927880-90-8

>  <URL> (181)
http://www.selleckchem.com/products/RAF265(CHIR-265).html

$$$$
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Daphnetin

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N/A 

>  <Target> (182)
DNA/RNA Synthesis

>  <Form> (182)
Free Base

>  <CAS> (182)
486-35-1

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

$$$$
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Gandotinib (LY2784544)

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JAK 

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1229236-86-5

>  <URL> (183)
http://www.selleckchem.com/products/LY2784544.html

$$$$
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667

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C31H34Cl2N2O3

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S2182

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SB743921 HCl

>  <Synonyms> (184)
N/A

>  <Target> (184)
Kinesin

>  <Form> (184)
Hydrochloride

>  <CAS> (184)
940929-33-9

>  <URL> (184)
http://www.selleckchem.com/products/SB-743921.html

$$$$
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671

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C23H25ClFN5O3

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AZD8931

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N/A

>  <Target> (185)
EGFR, HER2

>  <Form> (185)
Free Base

>  <CAS> (185)
848942-61-0

>  <URL> (185)
http://www.selleckchem.com/products/AZD8931.html

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674

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C24H30N6O2

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434.534

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S2195

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CYT997

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N/A

>  <Target> (186)
Microtubule Associated

>  <Form> (186)
Free Base

>  <CAS> (186)
917111-44-5

>  <URL> (186)
http://www.selleckchem.com/products/CYT997.html

$$$$
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>  <Target> (187)
Pim

>  <Form> (187)
Free Base

>  <CAS> (187)
1025065-69-3

>  <URL> (187)
http://www.selleckchem.com/products/SGI-1776.html

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678

>  <Formula> (188)
C26H20F3N7O

>  <MolWeight> (188)
503.4785096

>  <Cat> (188)
S2202

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NVP-BHG712

>  <Synonyms> (188)
N/A

>  <Target> (188)
VEGFR, Src, Raf, Bcr-Abl

>  <Form> (188)
Free Base

>  <CAS> (188)
940310-85-0

>  <URL> (188)
http://www.selleckchem.com/products/NVP-BHG712.html

$$$$
OSI 420.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (189)
679

>  <Formula> (189)
C21H22ClN3O4

>  <MolWeight> (189)
415.87008

>  <Cat> (189)
S2205

>  <Name> (189)
OSI-420 (Desmethyl Erlotinib)

>  <Synonyms> (189)
CP-473420 

>  <Target> (189)
EGFR

>  <Form> (189)
Hydrochloride

>  <CAS> (189)
183320-51-6

>  <URL> (189)
http://www.selleckchem.com/products/OSI-420-Desmethyl-Erlotinib,CP-473420.html

$$$$
AZ 960.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (190)
682

>  <Formula> (190)
C18H16F2N6

>  <MolWeight> (190)
354.3566464

>  <Cat> (190)
S2214

>  <Name> (190)
AZ 960

>  <Synonyms> (190)
N/A

>  <Target> (190)
JAK

>  <Form> (190)
Free Base

>  <CAS> (190)
905586-69-8

>  <URL> (190)
http://www.selleckchem.com/products/AZ-960.html

$$$$
Mubritinib.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (191)
684

>  <Formula> (191)
C25H23F3N4O2

>  <MolWeight> (191)
468.4709296

>  <Cat> (191)
S2216

>  <Name> (191)
Mubritinib (TAK 165)

>  <Synonyms> (191)
TAK 165, TAK165

>  <Target> (191)
HER2

>  <Form> (191)
Free Base

>  <CAS> (191)
366017-09-6

>  <URL> (191)
http://www.selleckchem.com/products/Mubritinib-TAK-165.html

$$$$
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C16H16N6O

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S2218

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Torkinib (PP242)

>  <Synonyms> (192)
TORKinib 

>  <Target> (192)
mTOR

>  <Form> (192)
Free Base

>  <CAS> (192)
1092351-67-1

>  <URL> (192)
http://www.selleckchem.com/products/PP242.html

$$$$
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687

>  <Formula> (193)
C23H22N6O2

>  <MolWeight> (193)
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>  <Name> (193)
Momelotinib (CYT387)

>  <Synonyms> (193)
CYT 11387 

>  <Target> (193)
JAK 

>  <Form> (193)
Free Base

>  <CAS> (193)
1056634-68-4

>  <URL> (193)
http://www.selleckchem.com/products/Cyt387.html

$$$$
SB 590885.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (194)
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C27H27N5O2

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>  <Cat> (194)
S2220

>  <Name> (194)
SB590885

>  <Synonyms> (194)
GSK2118436 

>  <Target> (194)
Raf

>  <Form> (194)
Free Base

>  <CAS> (194)
405554-55-4 

>  <URL> (194)
http://www.selleckchem.com/products/SB590885.html

$$$$
(-)-Epigallocatechin gallate.cdx
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>  <Mol_ID> (195)
689

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C22H18O11

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>  <Name> (195)
(-)-Epigallocatechin gallate

>  <Synonyms> (195)
EGCG

>  <Target> (195)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (195)
Free Base

>  <CAS> (195)
989-51-5

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

$$$$
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>  <Mol_ID> (196)
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>  <Formula> (196)
C15H16O9

>  <MolWeight> (196)
340.28214

>  <Cat> (196)
S2258

>  <Name> (196)
Aesculin (Esculin)

>  <Synonyms> (196)
Esculin

>  <Target> (196)
Others

>  <Form> (196)
Free Base

>  <CAS> (196)
531-75-9

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

$$$$
Amygdalin.cdx
csChFnd80/03032216422D

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 31 24  1  0  0  0  0
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M  END
>  <Mol_ID> (197)
694

>  <Formula> (197)
C20H27NO11

>  <MolWeight> (197)
457.42848

>  <Cat> (197)
S2260

>  <Name> (197)
Amygdalin

>  <Synonyms> (197)
N/A

>  <Target> (197)
Others

>  <Form> (197)
Free Base

>  <CAS> (197)
29883-15-6

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

$$$$
Andrographolide.cdx
csChFnd80/03032216422D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    3.2647    2.1000    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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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  6  0  0  0
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 10 14  1  6  0  0  0
 13 15  1  0  0  0  0
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M  END
>  <Mol_ID> (198)
695

>  <Formula> (198)
C20H30O5

>  <MolWeight> (198)
350.4492

>  <Cat> (198)
S2261

>  <Name> (198)
Andrographolide

>  <Synonyms> (198)
N/A

>  <Target> (198)
NF-¦ÊB

>  <Form> (198)
Free Base

>  <CAS> (198)
5508-58-7

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

$$$$
Apigenin.cdx
csChFnd80/03032216422D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 10  4  1  0  0  0  0
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M  END
>  <Mol_ID> (199)
696

>  <Formula> (199)
C15H10O5

>  <MolWeight> (199)
270.2369

>  <Cat> (199)
S2262

>  <Name> (199)
Apigenin

>  <Synonyms> (199)
N/A

>  <Target> (199)
P450

>  <Form> (199)
Free Base

>  <CAS> (199)
520-36-5

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

$$$$
Arbutin.cdx
csChFnd80/03032216422D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (200)
697

>  <Formula> (200)
C12H16O7

>  <MolWeight> (200)
272.25124

>  <Cat> (200)
S2263

>  <Name> (200)
Arbutin (Uva, p-Arbutin)

>  <Synonyms> (200)
Uva, Ursi, p-Arbutin, Hydroquinone ¦Â-D-glucopyranoside 

>  <Target> (200)
Estrogen/progestogen Receptor

>  <Form> (200)
Free Base

>  <CAS> (200)
497-76-7

>  <URL> (200)
http://www.selleckchem.com/products/Arbutin(Uva,-p-Arbutin).html

$$$$
Asiatic acid.cdx
csChFnd80/03032216422D

 38 42  0  0  0  0  0  0  0  0999 V2000
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   10.9077    4.5297    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 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
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 16 17  1  0  0  0  0
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 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  1 23  1  6  0  0  0
  4 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 21 27  1  6  0  0  0
  3 28  1  6  0  0  0
  2 29  1  1  0  0  0
  3 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
 22 34  1  1  0  0  0
 17 35  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 28 38  1  0  0  0  0
M  END
>  <Mol_ID> (201)
699

>  <Formula> (201)
C30H48O5

>  <MolWeight> (201)
488.69912

>  <Cat> (201)
S2266

>  <Name> (201)
Asiatic acid

>  <Synonyms> (201)
N/A

>  <Target> (201)
p38 MAPK

>  <Form> (201)
Free Base

>  <CAS> (201)
464-92-6

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

$$$$
Baicalein.cdx
csChFnd80/03032216422D

 20 22  0  0  0  0  0  0  0  0999 V2000
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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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    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  7 14  2  0  0  0  0
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 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
M  END
>  <Mol_ID> (202)
700

>  <Formula> (202)
C15H10O5

>  <MolWeight> (202)
270.2369

>  <Cat> (202)
S2268

>  <Name> (202)
Baicalein

>  <Synonyms> (202)
N/A

>  <Target> (202)
P450

>  <Form> (202)
Free Base

>  <CAS> (202)
491-67-8

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

$$$$
Baicalin.cdx
csChFnd80/03032216422D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5408    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9903    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 14 25  1  0  0  0  0
 18 26  2  0  0  0  0
  3 27  1  6  0  0  0
  1 28  1  6  0  0  0
  2 29  1  1  0  0  0
  6 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (203)
703

>  <Formula> (203)
C21H18O11

>  <MolWeight> (203)
446.36102

>  <Cat> (203)
S2269

>  <Name> (203)
Baicalin

>  <Synonyms> (203)
N/A

>  <Target> (203)
GABA Receptor

>  <Form> (203)
Free Base

>  <CAS> (203)
21967-41-9

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

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/03032216422D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7357    7.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739    8.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
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 18 14  1  0  0  0  0
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 21 17  1  0  0  0  0
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 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> (204)
707

>  <Formula> (204)
C20H18ClNO4

>  <MolWeight> (204)
371.81422

>  <Cat> (204)
S2271

>  <Name> (204)
Berberine chloride

>  <Synonyms> (204)
N/A

>  <Target> (204)
Antifection

>  <Form> (204)
chloride

>  <CAS> (204)
633-65-8

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

$$$$
Caffeic acid.cdx
csChFnd80/03032216422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (205)
709

>  <Formula> (205)
C9H8O4

>  <MolWeight> (205)
180.15742

>  <Cat> (205)
S2277

>  <Name> (205)
Caffeic acid

>  <Synonyms> (205)
N/A

>  <Target> (205)
Others

>  <Form> (205)
Free Base

>  <CAS> (205)
331-39-5

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

$$$$
Chrysin.cdx
csChFnd80/03032216422D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 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> (206)
711

>  <Formula> (206)
C15H10O4

>  <MolWeight> (206)
254.2375

>  <Cat> (206)
S2281

>  <Name> (206)
Chrysin

>  <Synonyms> (206)
N/A

>  <Target> (206)
Others

>  <Form> (206)
Free Base

>  <CAS> (206)
480-40-0

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

$$$$
Cryptotanshinone.cdx
csChFnd80/03032216422D

 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
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  1  2  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  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> (207)
713

>  <Formula> (207)
C19H20O3

>  <MolWeight> (207)
296.3603

>  <Cat> (207)
S2285

>  <Name> (207)
Cryptotanshinone

>  <Synonyms> (207)
N/A

>  <Target> (207)
STAT

>  <Form> (207)
Free Base

>  <CAS> (207)
35825-57-1

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

$$$$
Cyclosporin A.cdx
csChFnd80/03032216422D

 85 85  0  0  0  0  0  0  0  0999 V2000
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    6.0664    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   19.4496    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3663   10.5244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1497   11.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1370    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7743    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9246    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (208)
715

>  <Formula> (208)
C62H111N11O12

>  <MolWeight> (208)
1202.61124

>  <Cat> (208)
S2286

>  <Name> (208)
Cyclosporin A

>  <Synonyms> (208)
Cyclosporine A

>  <Target> (208)
phosphatase

>  <Form> (208)
Free Base

>  <CAS> (208)
59865-13-3

>  <URL> (208)
http://www.selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

$$$$
dihydroartemisinin.cdx
csChFnd80/03032216422D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (209)
717

>  <Formula> (209)
C15H24O5

>  <MolWeight> (209)
284.34806

>  <Cat> (209)
S2290

>  <Name> (209)
Dihydroartemisinin (DHA)

>  <Synonyms> (209)
N/A 

>  <Target> (209)
Others

>  <Form> (209)
Free Base

>  <CAS> (209)
71939-50-9

>  <URL> (209)
http://www.selleckchem.com/products/Dihydroartemisinin(DHA).html

$$$$
Emodin.cdx
csChFnd80/03032216422D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
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M  END
>  <Mol_ID> (210)
719

>  <Formula> (210)
C15H10O5

>  <MolWeight> (210)
270.2369

>  <Cat> (210)
S2295

>  <Name> (210)
Emodin

>  <Synonyms> (210)
N/A

>  <Target> (210)
Dehydrogenase

>  <Form> (210)
Free Base

>  <CAS> (210)
518-82-1

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

$$$$
Enoxolone.cdx
csChFnd80/03032216422D

 38 42  0  0  0  0  0  0  0  0999 V2000
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    3.6373    6.2927    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
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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
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 10  5  1  0  0  0  0
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 18 27  1  1  0  0  0
 17 28  1  1  0  0  0
  2 29  1  6  0  0  0
  3 30  1  0  0  0  0
  4 31  1  6  0  0  0
 10 32  1  6  0  0  0
 11 33  1  6  0  0  0
 21 34  1  6  0  0  0
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 35 37  1  0  0  0  0
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M  END
>  <Mol_ID> (211)
720

>  <Formula> (211)
C30H46O4

>  <MolWeight> (211)
470.68384

>  <Cat> (211)
S2296

>  <Name> (211)
Enoxolone (Glycyrrhetin)

>  <Synonyms> (211)
Glycyrrhetin, Uralenic acid 

>  <Target> (211)
Dehydrogenase

>  <Form> (211)
Free Base

>  <CAS> (211)
471-53-4

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

$$$$
Fisetin.cdx
csChFnd80/03032216422D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
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M  END
>  <Mol_ID> (212)
722

>  <Formula> (212)
C15H10O6

>  <MolWeight> (212)
286.2363

>  <Cat> (212)
S2298

>  <Name> (212)
Fisetin (Fustel)

>  <Synonyms> (212)
Fustel, Viset

>  <Target> (212)
Sirtuin

>  <Form> (212)
Free Base

>  <CAS> (212)
528-48-3

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

$$$$
Glycyrrhizic acid.cdx
csChFnd80/03032216422D

 61 67  0  0  0  0  0  0  0  0999 V2000
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  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 18 26  1  1  0  0  0
 17 27  1  1  0  0  0
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 23 34  1  0  0  0  0
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 39 34  1  0  0  0  0
 21 40  1  6  0  0  0
 11 41  1  6  0  0  0
 10 42  1  6  0  0  0
  4 43  1  6  0  0  0
 37 44  1  6  0  0  0
 39 45  1  6  0  0  0
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 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 36 52  1  1  0  0  0
 38 53  1  1  0  0  0
 50 54  1  1  0  0  0
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 49 56  1  6  0  0  0
 51 57  1  6  0  0  0
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 52 60  1  0  0  0  0
 52 61  2  0  0  0  0
M  END
>  <Mol_ID> (213)
725

>  <Formula> (213)
C42H62O16

>  <MolWeight> (213)
822.93208

>  <Cat> (213)
S2302

>  <Name> (213)
Glycyrrhizin (Glycyrrhizic Acid)

>  <Synonyms> (213)
N/A

>  <Target> (213)
Others

>  <Form> (213)
Free Base

>  <CAS> (213)
1405-86-3

>  <URL> (213)
http://www.selleckchem.com/products/Glycyrrhizic-acid.html

$$$$
Hesperetin.cdx
csChFnd80/03032216422D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
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   12.1075    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (214)
730

>  <Formula> (214)
C16H14O6

>  <MolWeight> (214)
302.27876

>  <Cat> (214)
S2308

>  <Name> (214)
Hesperetin

>  <Synonyms> (214)
N/A

>  <Target> (214)
Histamine Receptor

>  <Form> (214)
Free Base

>  <CAS> (214)
520-33-2

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

$$$$
Hesperidin.cdx
csChFnd80/03032216422D

 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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    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6331    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.3326    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1201   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7532   12.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   13.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   13.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
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  2  9  1  6  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  5 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  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
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  1  0  0  0
  3 29  1  1  0  0  0
 15 30  1  1  0  0  0
 28 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 28  1  0  0  0  0
 16 36  1  6  0  0  0
 14 37  1  6  0  0  0
  4 38  1  6  0  0  0
 27 39  2  0  0  0  0
 34 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
>  <Mol_ID> (215)
731

>  <Formula> (215)
C28H34O15

>  <MolWeight> (215)
610.56056

>  <Cat> (215)
S2309

>  <Name> (215)
Hesperidin

>  <Synonyms> (215)
N/A

>  <Target> (215)
NULL

>  <Form> (215)
Free Base

>  <CAS> (215)
520-26-3

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

$$$$
Honokiol.cdx
csChFnd80/03032216422D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (216)
732

>  <Formula> (216)
C18H18O2

>  <MolWeight> (216)
266.33432

>  <Cat> (216)
S2310

>  <Name> (216)
Honokiol

>  <Synonyms> (216)
N/A

>  <Target> (216)
Akt, MEK

>  <Form> (216)
Free Base

>  <CAS> (216)
35354-74-6

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

$$$$
Indole-3-carbinol.cdx
csChFnd80/03032216422D

 11 12  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
    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
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398    4.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (217)
735

>  <Formula> (217)
C9H9NO

>  <MolWeight> (217)
147.17386

>  <Cat> (217)
S2313

>  <Name> (217)
Indole-3-carbinol

>  <Synonyms> (217)
N/A

>  <Target> (217)
NF-¦ÊB

>  <Form> (217)
Free Base

>  <CAS> (217)
700-06-1

>  <URL> (217)
http://www.selleckchem.com/products/Indole-3-carbinol.html

$$$$
Luteolin.cdx
csChFnd80/03032216422D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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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
  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
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (218)
740

>  <Formula> (218)
C15H10O6

>  <MolWeight> (218)
286.2363

>  <Cat> (218)
S2320

>  <Name> (218)
Luteolin

>  <Synonyms> (218)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (218)
PDE

>  <Form> (218)
Free Base

>  <CAS> (218)
491-70-3 

>  <URL> (218)
http://www.selleckchem.com/products/Luteolin(Luteolol).html

$$$$
Magnolol.cdx
csChFnd80/03032216422D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (219)
741

>  <Formula> (219)
C18H18O2

>  <MolWeight> (219)
266.33432

>  <Cat> (219)
S2321

>  <Name> (219)
Magnolol

>  <Synonyms> (219)
2,2'-Bichavicol

>  <Target> (219)
NF-¦ÊB

>  <Form> (219)
Free Base

>  <CAS> (219)
528-43-8

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

$$$$
Myricetin.cdx
csChFnd80/03032216422D

 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
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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
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
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 15 16  2  0  0  0  0
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 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (220)
744

>  <Formula> (220)
C15H10O8

>  <MolWeight> (220)
318.2351

>  <Cat> (220)
S2326

>  <Name> (220)
Myricetin (Cannabiscetin)

>  <Synonyms> (220)
Cannabiscetin, Myricetol, Myricitin

>  <Target> (220)
NULL

>  <Form> (220)
Free Base

>  <CAS> (220)
529-44-2

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

$$$$
Myricitrin.cdx
csChFnd80/03032216422D

 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
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    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
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  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 14  1  1  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 24  1  0  0  0  0
 29 30  1  6  0  0  0
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M  END
>  <Mol_ID> (221)
745

>  <Formula> (221)
C21H20O12

>  <MolWeight> (221)
464.3763

>  <Cat> (221)
S2327

>  <Name> (221)
Myricitrin (Myricitrine)

>  <Synonyms> (221)
Myricitrine, Myricitroside, Myricetol 3-rhamnoside, Myricetin 3-O-rhamnoside 

>  <Target> (221)
PKC

>  <Form> (221)
Free Base

>  <CAS> (221)
17912-87-7

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

$$$$
Naringin.cdx
csChFnd80/03032216422D

 41 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (222)
747

>  <Formula> (222)
C27H32O14

>  <MolWeight> (222)
580.53458

>  <Cat> (222)
S2329

>  <Name> (222)
Naringin (Naringoside)

>  <Synonyms> (222)
Naringoside, Naringenine-7-rhamnosidoglucoside 

>  <Target> (222)
P450 (e.g. CYP17)

>  <Form> (222)
Free Base

>  <CAS> (222)
10236-47-2 

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

$$$$
Oridonin.cdx
csChFnd80/03032216422D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.5553    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5553    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7677    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5097    5.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1465    5.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    6.8823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9105    8.4019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4641    6.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1677    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    7.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654    1.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    7.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    9.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15  9  1  0  0  0  0
  9  7  1  1  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  2  0  0  0  0
 10 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  6  0  0  0
  1 21  1  6  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  5 24  1  1  0  0  0
  6 25  1  1  0  0  0
 25 26  1  0  0  0  0
  7 26  1  1  0  0  0
 12 27  1  6  0  0  0
 13 28  1  6  0  0  0
M  END
>  <Mol_ID> (223)
751

>  <Formula> (223)
C20H28O6

>  <MolWeight> (223)
364.43272

>  <Cat> (223)
S2335

>  <Name> (223)
Oridonin (Isodonol)

>  <Synonyms> (223)
Isodonol

>  <Target> (223)
Others

>  <Form> (223)
Free Base

>  <CAS> (223)
28957-04-2

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

$$$$
Parthenolide.cdx
csChFnd80/03032216422D

 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> (224)
756

>  <Formula> (224)
C15H20O3

>  <MolWeight> (224)
248.3175

>  <Cat> (224)
S2341

>  <Name> (224)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (224)
N/A 

>  <Target> (224)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (224)
Free Base

>  <CAS> (224)
20554-84-1

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

$$$$
Phloretin.cdx
csChFnd80/03032216422D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (225)
757

>  <Formula> (225)
C15H14O5

>  <MolWeight> (225)
274.26866

>  <Cat> (225)
S2342

>  <Name> (225)
Phloretin

>  <Synonyms> (225)
Dihydronaringenin

>  <Target> (225)
SGLT

>  <Form> (225)
Free Base

>  <CAS> (225)
60-82-2

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

$$$$
Piperine.cdx
csChFnd80/03032216422D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (226)
759

>  <Formula> (226)
C17H19NO3

>  <MolWeight> (226)
285.33766

>  <Cat> (226)
S2344

>  <Name> (226)
Piperine (1-Piperoylpiperidine)

>  <Synonyms> (226)
Piperin 

>  <Target> (226)
P450 (e.g. CYP17)

>  <Form> (226)
Free Base

>  <CAS> (226)
94-62-2 

>  <URL> (226)
http://www.selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

$$$$
Quercetin dihydrate.cdx
csChFnd80/03032216422D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (227)
761

>  <Formula> (227)
C15H14O9

>  <MolWeight> (227)
338.26626

>  <Cat> (227)
S2347

>  <Name> (227)
Quercetin dihydrate (Sophoretin)

>  <Synonyms> (227)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin 

>  <Target> (227)
Others

>  <Form> (227)
Dihydrate

>  <CAS> (227)
6151-25-3

>  <URL> (227)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Rutin DAB10.cdx
csChFnd80/03032216422D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2620    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   15.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
  3 34  2  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 25  1  1  0  0  0
 15 37  1  1  0  0  0
 22 38  1  1  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
 24 41  1  6  0  0  0
 14 42  1  6  0  0  0
 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (228)
763

>  <Formula> (228)
C27H30O16

>  <MolWeight> (228)
610.5175

>  <Cat> (228)
S2350

>  <Name> (228)
Rutin (Rutoside)

>  <Synonyms> (228)
Quercetin 3-rutinoside, Rutin trihydrate, Phytomelin, Birutan, Sophorin, Venoruton, Eldrin 

>  <Target> (228)
NULL

>  <Form> (228)
Free Base

>  <CAS> (228)
153-18-4

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

$$$$
Salicin.cdx
csChFnd80/03032216422D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  1  0  0  0
 17 18  1  0  0  0  0
  2 19  1  6  0  0  0
  3 20  1  1  0  0  0
M  END
>  <Mol_ID> (229)
764

>  <Formula> (229)
C13H18O7

>  <MolWeight> (229)
286.27782

>  <Cat> (229)
S2351

>  <Name> (229)
Salicin (Salicoside, Salicine)

>  <Synonyms> (229)
Salicoside, Salicine

>  <Target> (229)
COX

>  <Form> (229)
Free Base

>  <CAS> (229)
138-52-3

>  <URL> (229)
http://www.selleckchem.com/products/Salicin(Salicoside,-Salicine).html

$$$$
Dihydromyricetin.cdx
csChFnd80/03032216422D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (230)
766

>  <Formula> (230)
C15H12O8

>  <MolWeight> (230)
320.25098

>  <Cat> (230)
S2399

>  <Name> (230)
Dihydromyricetin (Ampeloptin)

>  <Synonyms> (230)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (230)
Others

>  <Form> (230)
Free Base

>  <CAS> (230)
27200-12-0

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

$$$$
Sodium Danshensu.cdx
csChFnd80/03032216422D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0160    2.2244    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (231)
767

>  <Formula> (231)
C9H9NaO5

>  <MolWeight> (231)
220.15453

>  <Cat> (231)
S2401

>  <Name> (231)
Sodium Danshensu

>  <Synonyms> (231)
N/A

>  <Target> (231)
P450

>  <Form> (231)
Sodium Salt

>  <CAS> (231)
67920-52-9

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

$$$$
Sophocarpine.cdx
csChFnd80/03032216422D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  9 21  1  6  0  0  0
  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (232)
769

>  <Formula> (232)
C15H22N2O

>  <MolWeight> (232)
246.34798

>  <Cat> (232)
S2405

>  <Name> (232)
Sophocarpine

>  <Synonyms> (232)
N/A

>  <Target> (232)
Others

>  <Form> (232)
Free Base

>  <CAS> (232)
6483-15-4

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

$$$$
Chrysophanic acid.cdx
csChFnd80/03032216422D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (233)
770

>  <Formula> (233)
C15H10O4

>  <MolWeight> (233)
254.2375

>  <Cat> (233)
S2406

>  <Name> (233)
Chrysophanic acid (Chrysophanol)

>  <Synonyms> (233)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (233)
EGFR, mTOR

>  <Form> (233)
Free Base

>  <CAS> (233)
481-74-3

>  <URL> (233)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Curcumol.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (234)
771

>  <Formula> (234)
C15H24O2

>  <MolWeight> (234)
236.34986

>  <Cat> (234)
S2407

>  <Name> (234)
Curcumol

>  <Synonyms> (234)
N/A

>  <Target> (234)
JAK

>  <Form> (234)
Free Base

>  <CAS> (234)
4871-97-0

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

$$$$
Imatinib.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (235)
789

>  <Formula> (235)
C29H31N7O

>  <MolWeight> (235)
493.60274

>  <Cat> (235)
S2475

>  <Name> (235)
Imatinib (STI571) 

>  <Synonyms> (235)
STI571, Glivec

>  <Form> (235)
Free Base

>  <CAS> (235)
152459-95-5

>  <URL> (235)
http://www.selleckchem.com/products/Imatinib(STI571).html

$$$$
TAK-901.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (236)
795

>  <Formula> (236)
C28H32N4O3S

>  <MolWeight> (236)
504.64368

>  <Cat> (236)
S2718

>  <Name> (236)
TAK-901

>  <Synonyms> (236)
N/A

>  <Target> (236)
Aurora Kinase

>  <Form> (236)
Free Base

>  <CAS> (236)
934541-31-8

>  <URL> (236)
http://www.selleckchem.com/products/tak-901.html

$$$$
TG1012009.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (237)
796

>  <Formula> (237)
C26H35N7O2S

>  <MolWeight> (237)
509.6668

>  <Cat> (237)
S2692

>  <Name> (237)
TG101209

>  <Synonyms> (237)
N/A

>  <Target> (237)
Flt, JAK, c-RET

>  <Form> (237)
Free Base

>  <CAS> (237)
936091-14-4

>  <URL> (237)
http://www.selleckchem.com/products/tg101209.html

$$$$
AMG900.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (238)
798

>  <Formula> (238)
C28H21N7OS

>  <MolWeight> (238)
503.57764

>  <Cat> (238)
S2719

>  <Name> (238)
AMG 900

>  <Synonyms> (238)
N/A

>  <Target> (238)
Aurora Kinase

>  <Form> (238)
Free Base

>  <CAS> (238)
945595-80-2

>  <URL> (238)
http://www.selleckchem.com/products/amg-900.html

$$$$

csChFnd80/03032216422D

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M  END
>  <Mol_ID> (239)
801

>  <Formula> (239)
C22H30Cl2N4O6

>  <MolWeight> (239)
517.4028

>  <Cat> (239)
S2485

>  <Name> (239)
Mitoxantrone 2HCl

>  <Synonyms> (239)
NSC-301739

>  <Target> (239)
Topoisomerase

>  <Form> (239)
Dihydrochloride

>  <CAS> (239)
70476-82-3

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

$$$$
Mycophenolic acid.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (240)
803

>  <Formula> (240)
C17H20O6

>  <MolWeight> (240)
320.3371

>  <Cat> (240)
S2487

>  <Name> (240)
Mycophenolic acid

>  <Synonyms> (240)
Mycophenolate, RS-61443

>  <Target> (240)
Dehydrogenase

>  <Form> (240)
Free Base

>  <CAS> (240)
24280-93-1

>  <URL> (240)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

$$$$
GSK2126458.cdx
csChFnd80/03032216422D

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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (241)
811

>  <Formula> (241)
C25H17F2N5O3S

>  <MolWeight> (241)
505.4959864

>  <Cat> (241)
S2658

>  <Name> (241)
Omipalisib (GSK2126458, GSK458)

>  <Synonyms> (241)
N/A 

>  <Target> (241)
PI3K, mTOR

>  <Form> (241)
Free Base

>  <CAS> (241)
1086062-66-9 

>  <URL> (241)
http://www.selleckchem.com/products/gsk2126458.html

$$$$
Ciclopirox.cdx
csChFnd80/03032216422D

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    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
    7.2662    2.1000    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
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M  END
>  <Mol_ID> (242)
827

>  <Formula> (242)
C12H17NO2

>  <MolWeight> (242)
207.26888

>  <Cat> (242)
S2528

>  <Name> (242)
Ciclopirox (Penlac)

>  <Synonyms> (242)
Batrafen, Loprox, Mycoster, Stieprox, HOE 296b 

>  <Target> (242)
ATPase

>  <Form> (242)
Free Base

>  <CAS> (242)
29342-05-0

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

$$$$
fty720.cdx
csChFnd80/03032216422D

 23 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (243)
837

>  <Formula> (243)
C19H34ClNO2

>  <MolWeight> (243)
343.93176

>  <Cat> (243)
S5002

>  <Name> (243)
Fingolimod (FTY720) HCl

>  <Synonyms> (243)
Gilenia 

>  <Target> (243)
S1P Receptor, Bcr-Abl, PKC

>  <Form> (243)
Hydrochloride

>  <URL> (243)
http://www.selleckchem.com/products/FTY720.html

$$$$
CP-690550 citrate.cdx
csChFnd80/03032216422D

 36 37  0  0  0  0  0  0  0  0999 V2000
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 34 35  1  0  0  0  0
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M  END
>  <Mol_ID> (244)
839

>  <Formula> (244)
C22H28N6O8

>  <MolWeight> (244)
504.49312

>  <Cat> (244)
S5001

>  <Name> (244)
Tofacitinib citrate (CP-690550 citrate)

>  <Synonyms> (244)
N/A 

>  <Target> (244)
JAK

>  <Form> (244)
Citrate

>  <CAS> (244)
540737-29-9

>  <URL> (244)
http://www.selleckchem.com/products/CP-690550.html

$$$$
CAL-1011.cdx
csChFnd80/03032216422D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (245)
841

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PI3K 

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Free Base

>  <CAS> (246)
900185-02-6

>  <URL> (246)
http://www.selleckchem.com/products/PIK-294.html

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Neohesperidin.cdx
csChFnd80/03032216422D

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Neohesperidin

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N/A

>  <Target> (247)
ROS

>  <Form> (247)
Free Base

>  <CAS> (247)
13241-33-3 

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

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Phenformin hydrochloride.cdx
csChFnd80/03032216422D

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>  <Name> (248)
Phenformin hydrochloride 

>  <Synonyms> (248)
N/A

>  <Target> (248)
AMPK

>  <Form> (248)
Hydrochloride 

>  <CAS> (248)
834-28-6

>  <URL> (248)
http://www.selleckchem.com/products/Phenformin-hydrochloride.html

$$$$
CK-1827452.cdx
csChFnd80/03032216422D

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ATPase

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873697-71-3

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http://www.selleckchem.com/products/Omecamtiv-mecarbil-CK-1827452.html

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mTOR

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Free Base

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936890-98-1

>  <URL> (250)
http://www.selleckchem.com/products/OSI027.html

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N/A

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DNA-PK, mTOR, PDGF

>  <Form> (251)
Free Base

>  <CAS> (251)
1092788-83-4

>  <URL> (251)
http://www.selleckchem.com/products/PP121.html

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DUB, Bcr-Abl

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Free Base

>  <CAS> (252)
856243-80-6

>  <URL> (252)
http://www.selleckchem.com/products/WP1130.html

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N/A 

>  <Target> (253)
PI3K

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Free Base

>  <CAS> (253)
944396-07-0

>  <URL> (253)
http://www.selleckchem.com/products/BKM-120.html

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1062159-35-6 

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http://www.selleckchem.com/products/way-600.html

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>  <URL> (265)
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601514-19-6

>  <URL> (266)
http://www.selleckchem.com/products/TWS119.html

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M  END
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901

>  <Formula> (267)
C21H27N7O3

>  <MolWeight> (267)
425.48418

>  <Cat> (267)
S1113

>  <Name> (267)
GSK690693

>  <Synonyms> (267)
N/A

>  <Target> (267)
Akt

>  <Form> (267)
Free Base

>  <CAS> (267)
937174-76-0

>  <URL> (267)
http://www.selleckchem.com/products/GSK690693.html

$$$$
Curcumin.cdx
csChFnd80/03032216422D

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M  END
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904

>  <Formula> (268)
C21H20O6

>  <MolWeight> (268)
368.3799

>  <Cat> (268)
S1848

>  <Name> (268)
Curcumin

>  <Synonyms> (268)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (268)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (268)
Free Base

>  <CAS> (268)
458-37-7

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

$$$$
Dimethyl Fumarate.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (269)
908

>  <Formula> (269)
C6H8O4

>  <MolWeight> (269)
144.12532

>  <Cat> (269)
S2586

>  <Name> (269)
Dimethyl Fumarate

>  <Synonyms> (269)
N/A

>  <Target> (269)
Others

>  <Form> (269)
Free Base

>  <CAS> (269)
624-49-7

>  <URL> (269)
http://www.selleckchem.com/products/dimethyl-Fumarate.html

$$$$
GSK1120212.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (270)
910

>  <Formula> (270)
C26H23FIN5O4

>  <MolWeight> (270)
615.3947932

>  <Cat> (270)
S2673

>  <Name> (270)
GSK1120212 (Trametinib)

>  <Synonyms> (270)
GSK212 

>  <Target> (270)
MEK 

>  <Form> (270)
Free Base

>  <CAS> (270)
871700-17-3

>  <URL> (270)
http://www.selleckchem.com/products/gsk1120212-(jtp-74057).html

$$$$
ICG001.cdx
csChFnd80/03032216422D

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ICG-001

>  <Synonyms> (271)
N/A

>  <Target> (271)
Wnt/beta-catenin

>  <Form> (271)
Free Base

>  <CAS> (271)
780757-88-2

>  <URL> (271)
http://www.selleckchem.com/products/icg-001.html

$$$$
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>  <Formula> (272)
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>  <Cat> (272)
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>  <Name> (272)
PF-04929113 (SNX-5422)

>  <Synonyms> (272)
N/A 

>  <Target> (272)
HSP

>  <Form> (272)
Free Base

>  <CAS> (272)
908115-27-5

>  <URL> (272)
http://www.selleckchem.com/products/pf-04929113.html

$$$$
Geldanamycin.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (273)
919

>  <Formula> (273)
C29H40N2O9

>  <MolWeight> (273)
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>  <Cat> (273)
S2713

>  <Name> (273)
Geldanamycin

>  <Synonyms> (273)
N/A

>  <Target> (273)
HSP

>  <Form> (273)
Free Base

>  <CAS> (273)
30562-34-6

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

$$$$
A769662.cdx
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>  <Mol_ID> (274)
920

>  <Formula> (274)
C20H12N2O3S

>  <MolWeight> (274)
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>  <Cat> (274)
S2697

>  <Name> (274)
A-769662

>  <Synonyms> (274)
N/A

>  <Target> (274)
AMPK

>  <Form> (274)
Free Base

>  <CAS> (274)
844499-71-4

>  <URL> (274)
http://www.selleckchem.com/products/a-769662.html

$$$$
ZM336372.cdx
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PH-797804

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N/A

>  <Target> (280)
p38 MAPK

>  <Form> (280)
Free Base

>  <CAS> (280)
586379-66-0

>  <URL> (280)
http://www.selleckchem.com/products/ph-797804.html

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N/A

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EGFR

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Free Base

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1110813-31-4

>  <URL> (281)
http://www.selleckchem.com/products/pf299804.html

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264218-23-7

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309.3259

>  <Cat> (283)
S2811

>  <Name> (283)
INK 128 (MLN0128)

>  <Synonyms> (283)
N/A 

>  <Target> (283)
mTOR 

>  <Form> (283)
Free Base

>  <CAS> (283)
1224844-38-5

>  <URL> (283)
http://www.selleckchem.com/products/ink128.html

$$$$
MK-5108.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (284)
948

>  <Formula> (284)
C22H21ClFN3O3S

>  <MolWeight> (284)
461.9368432

>  <Cat> (284)
S2770

>  <Name> (284)
MK-5108 (VX-689)

>  <Synonyms> (284)
N/A 

>  <Target> (284)
Aurora Kinase

>  <Form> (284)
Free Base

>  <CAS> (284)
1010085-13-8

>  <URL> (284)
http://www.selleckchem.com/products/mk-5108-vx-689.html

$$$$
Erdosteine.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (285)
950

>  <Formula> (285)
C8H11NO4S2

>  <MolWeight> (285)
249.30724

>  <Cat> (285)
S1825

>  <Name> (285)
Erdosteine

>  <Synonyms> (285)
N/A

>  <Target> (285)
Others

>  <Form> (285)
Free Base

>  <CAS> (285)
84611-23-4 

>  <URL> (285)
http://www.selleckchem.com/products/erdosteine.html

$$$$
AG-1478.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (286)
956

>  <Formula> (286)
C16H14ClN3O2

>  <MolWeight> (286)
315.75426

>  <Cat> (286)
S2728

>  <Name> (286)
AG-1478 (Tyrphostin AG-1478)

>  <Synonyms> (286)
Tyrphostin AG-1478

>  <Target> (286)
EGFR

>  <Form> (286)
Free Base

>  <CAS> (286)
153436-53-4

>  <URL> (286)
http://www.selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

$$$$
PF-04691502.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (287)
957

>  <Formula> (287)
C22H27N5O4

>  <MolWeight> (287)
425.48088

>  <Cat> (287)
S2743

>  <Name> (287)
PF-04691502

>  <Synonyms> (287)
N/A

>  <Target> (287)
mTOR, PI3K, Akt

>  <Form> (287)
Free Base

>  <CAS> (287)
1013101-36-4 

>  <URL> (287)
http://www.selleckchem.com/products/pf-04691502.html

$$$$
Albendazole oxide.cdx
csChFnd80/03032216422D

 19 20  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (288)
972

>  <Formula> (288)
C12H15N3O3S

>  <MolWeight> (288)
281.3308

>  <Cat> (288)
S1836

>  <Name> (288)
Albendazole Oxide (Ricobendazole)

>  <Synonyms> (288)
N/A 

>  <Target> (288)
Microtubule Associated

>  <Form> (288)
Free Base

>  <CAS> (288)
54029-12-8

>  <URL> (288)
http://www.selleckchem.com/products/albendazole-oxide-ricobendazole.html

$$$$
L-Thyroxine.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (289)
989

>  <Formula> (289)
C15H11I4NO4

>  <MolWeight> (289)
776.87002

>  <Cat> (289)
S2599

>  <Name> (289)
L-Thyroxine

>  <Synonyms> (289)
N/A

>  <Target> (289)
Others

>  <Form> (289)
Free Base

>  <CAS> (289)
51-48-9

>  <URL> (289)
http://www.selleckchem.com/products/l-thyroxine.html

$$$$
Cephalomannine.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (290)
999

>  <Formula> (290)
C45H53NO14

>  <MolWeight> (290)
831.90062

>  <Cat> (290)
S2408

>  <Name> (290)
Cephalomannine

>  <Synonyms> (290)
N/A

>  <Target> (290)
Others

>  <Form> (290)
Free Base

>  <CAS> (290)
71610-00-9

>  <URL> (290)
http://www.selleckchem.com/products/cephalomannine.html

$$$$
Genipin.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (291)
1000

>  <Formula> (291)
C11H14O5

>  <MolWeight> (291)
226.22586

>  <Cat> (291)
S2412

>  <Name> (291)
Genipin

>  <Synonyms> (291)
N/A

>  <Target> (291)
Others

>  <Form> (291)
Free Base

>  <CAS> (291)
6902-77-8

>  <URL> (291)
http://www.selleckchem.com/products/genipin.html

$$$$
Geniposidic acid.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (292)
1002

>  <Formula> (292)
C16H22O10

>  <MolWeight> (292)
374.33988

>  <Cat> (292)
S2413

>  <Name> (292)
Geniposidic acid

>  <Synonyms> (292)
N/A

>  <Target> (292)
Immunology & Inflammation related

>  <Form> (292)
Free Base

>  <CAS> (292)
27741-01-1

>  <URL> (292)
http://www.selleckchem.com/products/geniposidic-acid.html

$$$$
Idebenone.cdx
csChFnd80/03032216422D

 24 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (293)
1004

>  <Formula> (293)
C19H30O5

>  <MolWeight> (293)
338.4385

>  <Cat> (293)
S2605

>  <Name> (293)
Idebenone

>  <Synonyms> (293)
N/A

>  <Target> (293)
ROS

>  <Form> (293)
Free Base

>  <CAS> (293)
58186-27-9

>  <URL> (293)
http://www.selleckchem.com/products/idebenone.html

$$$$
Paeoniflorin.cdx
csChFnd80/03032216422D

 36 41  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (294)
1005

>  <Formula> (294)
C23H28O11

>  <MolWeight> (294)
480.46182

>  <Cat> (294)
S2410

>  <Name> (294)
Paeoniflorin

>  <Synonyms> (294)
N/A

>  <Target> (294)
Others

>  <Form> (294)
Free Base

>  <CAS> (294)
23180-57-6 

>  <URL> (294)
http://www.selleckchem.com/products/paeoniflorin.html

$$$$
Gimeracil.cdx
csChFnd80/03032216422D

  9  9  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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  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (295)
1014

>  <Formula> (295)
C5H4ClNO2

>  <MolWeight> (295)
145.54376

>  <Cat> (295)
S2055

>  <Name> (295)
Gimeracil

>  <Synonyms> (295)
N/A

>  <Target> (295)
Dehydrogenase

>  <Form> (295)
Free Base

>  <CAS> (295)
103766-25-2

>  <URL> (295)
http://www.selleckchem.com/products/gimeracil.html

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/03032216422D

 17 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (296)
1027

>  <Formula> (296)
C14H22N2O

>  <MolWeight> (296)
234.33728

>  <Cat> (296)
S1357

>  <Name> (296)
Lidocaine (Alphacaine)

>  <Synonyms> (296)
Alphacaine, Xylocaine, lignocaine

>  <Target> (296)
Histamine Receptor

>  <Form> (296)
Free Base

>  <CAS> (296)
137-58-6

>  <URL> (296)
http://www.selleckchem.com/products/Lidocaine.html

$$$$
Sodium salicylate.cdx
csChFnd80/03032216422D

 11 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (297)
1033

>  <Formula> (297)
C7H6NaO3

>  <MolWeight> (297)
161.11051

>  <Cat> (297)
S3137

>  <Name> (297)
Sodium salicylate

>  <Synonyms> (297)
N/A 

>  <Target> (297)
NF-¦ÊB

>  <Form> (297)
sodium salt

>  <CAS> (297)
54-21-7

>  <URL> (297)
http://www.selleckchem.com/products/sodium-salicylate.html

$$$$
TPCA-1.cdx
csChFnd80/03032216422D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (298)
1036

>  <Formula> (298)
C12H10FN3O2S

>  <MolWeight> (298)
279.2901032

>  <Cat> (298)
S2824

>  <Name> (298)
TPCA-1

>  <Synonyms> (298)
N/A 

>  <Target> (298)
IKK

>  <Form> (298)
Free Base

>  <CAS> (298)
507475-17-4

>  <URL> (298)
http://www.selleckchem.com/products/tpca-1.html

$$$$
AZD 6482.cdx
csChFnd80/03032216422D

 30 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (299)
1059

>  <Formula> (299)
C22H24N4O4

>  <MolWeight> (299)
408.45036

>  <Cat> (299)
S1462

>  <Name> (299)
AZD6482

>  <Synonyms> (299)
N/A 

>  <Target> (299)
PI3K

>  <Form> (299)
Free Base

>  <CAS> (299)
1173900-33-8

>  <URL> (299)
http://www.selleckchem.com/products/azd6482.html

$$$$
Varlitinib(ARRY-334543).cdx
csChFnd80/03032216422D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (300)
1060

>  <Formula> (300)
C22H19ClN6O2S

>  <MolWeight> (300)
466.94326

>  <Cat> (300)
S2755

>  <Name> (300)
Varlitinib

>  <Synonyms> (300)
ARRY334543

>  <Target> (300)
EGFR

>  <Form> (300)
Free Base

>  <CAS> (300)
845272-21-1

>  <URL> (300)
http://www.selleckchem.com/products/arry334543.html

$$$$
Tideglusib.cdx
csChFnd80/03032216422D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (301)
1065

>  <Formula> (301)
C19H14N2O2S

>  <MolWeight> (301)
334.39166

>  <Cat> (301)
S2823

>  <Name> (301)
Tideglusib

>  <Synonyms> (301)
N/A 

>  <Target> (301)
GSK-3

>  <Form> (301)
Free Base

>  <CAS> (301)
865854-05-3 

>  <URL> (301)
http://www.selleckchem.com/products/tideglusib.html

$$$$
Ascorbic acid.cdx
csChFnd80/03032216422D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (302)
1067

>  <Formula> (302)
C6H8O6

>  <MolWeight> (302)
176.12412

>  <Cat> (302)
S3114

>  <Name> (302)
Vitamin C (Ascorbic acid)

>  <Synonyms> (302)
N/A 

>  <Target> (302)
Vitamin

>  <Form> (302)
Free Base

>  <CAS> (302)
50-81-7

>  <URL> (302)
http://www.selleckchem.com/products/vitamin-c-ascorbic-acid.html

$$$$
WHI-P154.cdx
csChFnd80/03032216422D

 23 25  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (303)
1087

>  <Formula> (303)
C16H14BrN3O3

>  <MolWeight> (303)
376.20466

>  <Cat> (303)
S2867

>  <Name> (303)
WHI-P154

>  <Synonyms> (303)
N/A

>  <Target> (303)
JAK, EGFR

>  <Form> (303)
Free Base

>  <CAS> (303)
211555-04-3

>  <URL> (303)
http://www.selleckchem.com/products/whi-p154.html

$$$$
Gambogic acid.cdx
csChFnd80/03032216422D

 46 51  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (304)
1106

>  <Formula> (304)
C38H44O8

>  <MolWeight> (304)
628.75116

>  <Cat> (304)
S2448

>  <Name> (304)
Gambogic Acid

>  <Synonyms> (304)
N/A

>  <Target> (304)
Bcl-2,Caspase

>  <Form> (304)
Free Base

>  <CAS> (304)
2752-65-0

>  <URL> (304)
http://www.selleckchem.com/products/gambogic-acid.html

$$$$
A 205804.cdx
csChFnd80/03032216422D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (305)
1117

>  <Formula> (305)
C15H12N2OS2

>  <MolWeight> (305)
300.39858

>  <Cat> (305)
S2885

>  <Name> (305)
A 205804

>  <Synonyms> (305)
N/A

>  <Target> (305)
Integrin

>  <Form> (305)
Free Base

>  <CAS> (305)
251992-66-2

>  <URL> (305)
http://www.selleckchem.com/products/a-205804.html

$$$$
Betulinic acid.cdx
csChFnd80/03032216422D

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 11 37  1  0  0  0  0
M  END
>  <Mol_ID> (306)
1120

>  <Formula> (306)
C30H48O3

>  <MolWeight> (306)
456.70032

>  <Cat> (306)
S3603

>  <Name> (306)
Betulinic acid

>  <Target> (306)
N/A

>  <Form> (306)
Free Base

>  <CAS> (306)
472-15-1

>  <URL> (306)
http://www.selleckchem.com/products/betulinic-acid.html

$$$$
Triptolide.cdx
csChFnd80/03032216422D

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501437-28-1

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TDZD-8

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N/A

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GSK-3

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Free Base

>  <CAS> (316)
327036-89-5 

>  <URL> (316)
http://www.selleckchem.com/products/tdzd-8.html

$$$$
Melatonin.cdx
csChFnd80/03032216422D

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C13H16N2O2

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Melatonin

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Melatonex

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MT Receptor

>  <Form> (317)
Free Base

>  <CAS> (317)
73-31-4

>  <URL> (317)
http://www.selleckchem.com/products/Melatonin.html

$$$$
H-89.cdx
csChFnd80/03032216422D

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C20H22BrCl2N3O2S

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>  <Name> (318)
H 89 2HCl

>  <Synonyms> (318)
N/A

>  <Target> (318)
S6 Kinase

>  <Form> (318)
Dihydrochloride

>  <CAS> (318)
130964-39-5

>  <URL> (318)
http://www.selleckchem.com/products/H-89-dihydrochloride.html

$$$$
Tiopronin.cdx
csChFnd80/03032216422D

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1193

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C5H9NO3S

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S2062

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Tiopronin (Thiola)

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N/A

>  <Target> (319)
ROS

>  <Form> (319)
Free Base

>  <CAS> (319)
19392

>  <URL> (319)
http://www.selleckchem.com/products/tiopronin-thiola.html

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/03032216422D

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1237

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C18H14N4O5S

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Sulfasalazine (Azulfidine)

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Azulfidine, Salazopyrin, Sulphasalazine

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COX,NF-¦ÊB

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Free Base

>  <CAS> (320)
599-79-1

>  <URL> (320)
http://www.selleckchem.com/products/Sulfasalazine(Azulfidine).html

$$$$
BAY 11-7082.cdx
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1239

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C10H9NO2S

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BAY 11-7082 (BAY 11-7821)

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N/A

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I¦ÊB/IKK

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Free Base

>  <CAS> (321)
19542-67-7

>  <URL> (321)
http://www.selleckchem.com/products/bay-11-7082-bay-11-7821.html

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Free Base

>  <CAS> (327)
1410880-22-6

>  <URL> (327)
http://www.selleckchem.com/products/jnk-in-8.html

$$$$
QNZ.cdx
csChFnd80/03032216422D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
   13.3368    2.1000    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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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 21 22  1  0  0  0  0
 18 21  1  0  0  0  0
 14 15  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (328)
1278

>  <Formula> (328)
C22H20N4O

>  <MolWeight> (328)
356.4204

>  <Cat> (328)
S4902

>  <Name> (328)
QNZ (EVP4593)

>  <Synonyms> (328)
N/A

>  <Target> (328)
NF-¦ÊB

>  <Form> (328)
Free Base

>  <CAS> (328)
545380-34-5

>  <URL> (328)
http://www.selleckchem.com/products/qnz-evp4593.html

$$$$
Doxapram HCl.cdx
csChFnd80/03032216422D

 30 31  0  0  0  0  0  0  0  0999 V2000
    8.2658    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    2.8126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.4960    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1963    3.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    5.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6533    4.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313    6.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577    5.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    4.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1333    1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    6.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0002    5.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    7.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3313    7.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    6.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7366    5.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3114    7.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    7.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8693    6.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4439    8.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313    8.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7230    7.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312    8.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    1.5313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  7  1  2  0  0  0  0
  4  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
 13  3  1  0  0  0  0
 10  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15  6  1  0  0  0  0
 18  8  2  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 21  9  1  0  0  0  0
 12 10  1  0  0  0  0
 11 17  1  0  0  0  0
 16 11  1  0  0  0  0
 22 13  1  0  0  0  0
 17 14  1  0  0  0  0
 16 15  1  0  0  0  0
 26 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  2  0  0  0  0
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 27 24  2  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
M  END
>  <Mol_ID> (329)
1296

>  <Formula> (329)
C24H33ClN2O3

>  <MolWeight> (329)
432.98342

>  <Cat> (329)
S4037

>  <Name> (329)
Doxapram HCl

>  <Synonyms> (329)
N/A

>  <Target> (329)
Potassium Channel

>  <Form> (329)
HCl

>  <CAS> (329)
7081-53-0

>  <URL> (329)
http://www.selleckchem.com/products/doxapram-hcl.html

$$$$
Aminosalicylate sodium.cdx
csChFnd80/03032216422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.2103    2.0976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4227    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6955    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  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  3  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (330)
1302

>  <Formula> (330)
C7H6NNaO3

>  <MolWeight> (330)
175.11721

>  <Cat> (330)
S4073

>  <Name> (330)
Sodium 4-Aminosalicylate

>  <Synonyms> (330)
N/A

>  <Target> (330)
NF-¦ÊB

>  <Form> (330)
Sodium Salt

>  <CAS> (330)
133-10-8

>  <URL> (330)
http://www.selleckchem.com/products/aminosalicylate-sodium.html

$$$$
Griseofulvin.cdx
csChFnd80/03032216422D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1485    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    1.5827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0957    1.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7957    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1485    5.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4534    5.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222    6.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9981    0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1909    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
  9 20  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  1  0  0  0
 12 24  2  0  0  0  0
  8  9  1  1  0  0  0
  8  7  1  6  0  0  0
M  END
>  <Mol_ID> (331)
1308

>  <Formula> (331)
C17H17ClO6

>  <MolWeight> (331)
352.76628

>  <Cat> (331)
S4071

>  <Name> (331)
Griseofulvin

>  <Synonyms> (331)
N/A

>  <Target> (331)
Microtubule Associated

>  <Form> (331)
Free Base

>  <CAS> (331)
126-07-8

>  <URL> (331)
http://www.selleckchem.com/products/griseofulvin.html

$$$$
Coumarin.cdx
csChFnd80/03032216422D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    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
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  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> (332)
1355

>  <Formula> (332)
C9H6O2

>  <MolWeight> (332)
146.14274

>  <Cat> (332)
S4170

>  <Name> (332)
Coumarin

>  <Synonyms> (332)
N/A

>  <Target> (332)
PARP

>  <Form> (332)
Free Base

>  <CAS> (332)
91-64-5

>  <URL> (332)
http://www.selleckchem.com/products/coumarin.html

$$$$
isovaleramide.cdx
csChFnd80/03032216422D

  7  6  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
    1.2167    2.1024    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (333)
1362

>  <Formula> (333)
C5H11NO

>  <MolWeight> (333)
101.14694

>  <Cat> (333)
S4116

>  <Name> (333)
Isovaleramide

>  <Synonyms> (333)
N/A

>  <Target> (333)
Dehydrogenase

>  <Form> (333)
Free Base

>  <CAS> (333)
541-46-8

>  <URL> (333)
http://www.selleckchem.com/products/isovaleramide.html

$$$$
nifuroxazide.cdx
csChFnd80/03032216422D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4032    3.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    1.3875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7430    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1382    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    4.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8382    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3333    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (334)
1364

>  <Formula> (334)
C12H9N3O5

>  <MolWeight> (334)
275.21696

>  <Cat> (334)
S4182

>  <Name> (334)
Nifuroxazide

>  <Synonyms> (334)
N/A

>  <Target> (334)
STAT

>  <Form> (334)
Free Base

>  <CAS> (334)
965-52-6

>  <URL> (334)
http://www.selleckchem.com/products/nifuroxazide.html

$$$$
tiratricol.cdx
csChFnd80/03032216422D

 21 22  0  0  0  0  0  0  0  0999 V2000
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   12.0991    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  1  8  1  0  0  0  0
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 11 12  1  0  0  0  0
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 15 10  1  0  0  0  0
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 11 17  1  0  0  0  0
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 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (335)
1370

>  <Formula> (335)
C14H9I3O4

>  <MolWeight> (335)
621.93227

>  <Cat> (335)
S4185

>  <Name> (335)
Tiratricol

>  <Synonyms> (335)
N/A

>  <Target> (335)
Others

>  <Form> (335)
Free Base

>  <CAS> (335)
51-24-1

>  <URL> (335)
http://www.selleckchem.com/products/tiratricol.html

$$$$
triclabendazole.cdx
csChFnd80/03032216422D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (336)
1371

>  <Formula> (336)
C14H9Cl3N2OS

>  <MolWeight> (336)
359.65806

>  <Cat> (336)
S4114

>  <Name> (336)
Triclabendazole

>  <Synonyms> (336)
N/A

>  <Target> (336)
Microtubule Associated

>  <Form> (336)
Free Base

>  <CAS> (336)
68786-66-3

>  <URL> (336)
http://www.selleckchem.com/products/triclabendazole.html

$$$$
Trometamol.cdx
csChFnd80/03032216422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <Mol_ID> (337)
1372

>  <Formula> (337)
C4H11NO3

>  <MolWeight> (337)
121.13504

>  <Cat> (337)
S4176

>  <Name> (337)
Trometamol

>  <Synonyms> (337)
N/A

>  <Target> (337)
COX

>  <Form> (337)
Free Base

>  <CAS> (337)
77-86-1

>  <URL> (337)
http://www.selleckchem.com/products/trometamol.html

$$$$
Cepharanthine.cdx
csChFnd80/03032216422D

 47 54  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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M  END
>  <Mol_ID> (338)
1381

>  <Formula> (338)
C37H38N2O6

>  <MolWeight> (338)
606.70742

>  <Cat> (338)
S4238

>  <Name> (338)
Cepharanthine

>  <Synonyms> (338)
N/A

>  <Target> (338)
TNF-alpha

>  <Form> (338)
Free Base

>  <CAS> (338)
481-49-2

>  <URL> (338)
http://www.selleckchem.com/products/cepharanthine.html

$$$$
teriflunomide.cdx
csChFnd80/03032216422D

 19 19  0  0  0  0  0  0  0  0999 V2000
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    1.2124    1.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
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  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
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 13 15  2  0  0  0  0
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 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  3  0  0  0  0
M  END
>  <Mol_ID> (339)
1393

>  <Formula> (339)
C12H9F3N2O2

>  <MolWeight> (339)
270.2072696

>  <Cat> (339)
S4169

>  <Name> (339)
Teriflunomide

>  <Synonyms> (339)
N/A

>  <Target> (339)
Dehydrogenase,Immunology & Inflammation

>  <Form> (339)
Free Base

>  <CAS> (339)
108605-62-5

>  <URL> (339)
http://www.selleckchem.com/products/teriflunomide.html

$$$$
b-AP15.cdx
csChFnd80/03032216422D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    8.4871    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  9  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16  8  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 13 24  1  0  0  0  0
 16 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  2  0  0  0  0
 21 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (340)
1395

>  <Formula> (340)
C22H17N3O6

>  <MolWeight> (340)
419.38688

>  <Cat> (340)
S4920

>  <Name> (340)
b-AP15

>  <Synonyms> (340)
N/A

>  <Target> (340)
DUB

>  <Form> (340)
Free Base

>  <CAS> (340)
1009817-63-3

>  <URL> (340)
http://www.selleckchem.com/products/b-ap15.html

$$$$
Cysteamine HCl.cdx
csChFnd80/03032216422D

  5  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143    0.6732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (341)
1424

>  <Formula> (341)
C2H8ClNS

>  <MolWeight> (341)
113.60962

>  <Cat> (341)
S4206

>  <Name> (341)
Cysteamine HCl

>  <Synonyms> (341)
N/A

>  <Target> (341)
Others

>  <Form> (341)
Hydrochloride

>  <CAS> (341)
156-57-0

>  <URL> (341)
http://www.selleckchem.com/products/cysteamine-hcl.html

$$$$
Liothyronine Sodium.cdx
csChFnd80/03032216422D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.0703    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    1.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    4.2003    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4259    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7090    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3981    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    2.0972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3475    3.5012    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  8 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
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  1  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (342)
1430

>  <Formula> (342)
C15H11I3NNaO4

>  <MolWeight> (342)
672.95532

>  <Cat> (342)
S4217

>  <Name> (342)
Liothyronine Sodium

>  <Synonyms> (342)
N/A

>  <Target> (342)
Others

>  <Form> (342)
Free Base

>  <CAS> (342)
20241

>  <URL> (342)
http://www.selleckchem.com/products/liothyronine-sodium.html

$$$$
Oxaprozin.cdx
csChFnd80/03032216422D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1722    5.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5961    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8044    5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  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
  7 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
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 15  7  1  0  0  0  0
  6 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
 20  6  1  0  0  0  0
 10 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (343)
1435

>  <Formula> (343)
C18H15NO3

>  <MolWeight> (343)
293.3166

>  <Cat> (343)
S4230

>  <Name> (343)
Oxaprozin

>  <Synonyms> (343)
N/A

>  <Target> (343)
COX

>  <Form> (343)
Free Base

>  <CAS> (343)
21256-18-8

>  <URL> (343)
http://www.selleckchem.com/products/oxaprozin.html

$$$$
Daidzin.cdx
csChFnd80/03032216422D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (344)
1454

>  <Formula> (344)
C21H20O9

>  <MolWeight> (344)
416.3781

>  <Cat> (344)
S2289

>  <Name> (344)
Daidzin

>  <Synonyms> (344)
N/A

>  <Target> (344)
Others

>  <Form> (344)
Free Base

>  <CAS> (344)
552-66-9

>  <URL> (344)
http://www.selleckchem.com/products/Daidzin.html

$$$$
VX-745.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (345)
1457

>  <Formula> (345)
C19H9Cl2F2N3OS

>  <MolWeight> (345)
436.2620664

>  <Cat> (345)
S1458

>  <Name> (345)
VX-745

>  <Synonyms> (345)
N/A

>  <Target> (345)
p38 MAPK 

>  <Form> (345)
Free Base

>  <CAS> (345)
209410-46-8

>  <URL> (345)
http://www.selleckchem.com/products/VX-745.html

$$$$
untitled.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (346)
1458

>  <Formula> (346)
C13H16N6O4

>  <MolWeight> (346)
320.30394

>  <Cat> (346)
S1117

>  <Name> (346)
Triciribine

>  <Synonyms> (346)
N/A

>  <Target> (346)
Akt

>  <Form> (346)
Free Base

>  <CAS> (346)
35943-35-2

>  <URL> (346)
http://www.selleckchem.com/products/Triciribine.html

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/03032216422D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (347)
1460

>  <Formula> (347)
C8H7NO2S

>  <MolWeight> (347)
181.21168

>  <Cat> (347)
S2930

>  <Name> (347)
Pifithrin-¦Ì

>  <Synonyms> (347)
NSC 303580, PFT¦Ì

>  <Target> (347)
p53

>  <Form> (347)
Free Base

>  <CAS> (347)
64984-31-2

>  <URL> (347)
http://www.selleckchem.com/products/pifithrin-u.html

$$$$
Efaproxiral sodium.cdx
csChFnd80/03032216422D

 26 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (348)
1482

>  <Formula> (348)
C20H22NNaO4

>  <MolWeight> (348)
363.38275

>  <Cat> (348)
S4263

>  <Name> (348)
Efaproxiral sodium

>  <Synonyms> (348)
N/A

>  <Target> (348)
Others

>  <Form> (348)
Sodium salt

>  <CAS> (348)
170787-99-2

>  <URL> (348)
http://www.selleckchem.com/products/efaproxiral-sodium.html

$$$$
Flufenamic acid.cdx
csChFnd80/03032216422D

 20 21  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 14 15  2  0  0  0  0
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 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
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 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (349)
1484

>  <Formula> (349)
C14H10F3NO2

>  <MolWeight> (349)
281.2299096

>  <Cat> (349)
S4268

>  <Name> (349)
Flufenamic acid

>  <Synonyms> (349)
N/A

>  <Target> (349)
COX

>  <Form> (349)
Free Base

>  <CAS> (349)
530-78-9

>  <URL> (349)
http://www.selleckchem.com/products/flufenamic-acid.html

$$$$
Vinorelbine tartrate.cdx
csChFnd80/03032216422D

 79 85  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (350)
1493

>  <Formula> (350)
C53H66N4O20

>  <MolWeight> (350)
1079.10594

>  <Cat> (350)
S4269

>  <Name> (350)
Vinorelbine Tartrate

>  <Synonyms> (350)
N/A

>  <Target> (350)
Microtubule Associated

>  <Form> (350)
Tartrate

>  <CAS> (350)
125317-39-7

>  <URL> (350)
http://www.selleckchem.com/products/vinorelbine-tartrate.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (351)
1494

>  <Formula> (351)
C25H35ClN4O2S

>  <MolWeight> (351)
491.089

>  <Cat> (351)
S4900

>  <Name> (351)
Tenovin-6

>  <Synonyms> (351)
N/A

>  <Target> (351)
p53,Sirtuin

>  <Form> (351)
Free Base

>  <CAS> (351)
1011557-82-6

>  <URL> (351)
http://www.selleckchem.com/products/tenovin-6.html

$$$$
Vincristine Sulfate.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (352)
1497

>  <Formula> (352)
C46H58N4O14S

>  <MolWeight> (352)
923.03612

>  <Cat> (352)
S1241

>  <Name> (352)
Vincristine Sulfate

>  <Synonyms> (352)
Leurocristine

>  <Target> (352)
Microtubule Associ

>  <Form> (352)
Free Base

>  <CAS> (352)
2068-78-2

>  <URL> (352)
http://www.selleckchem.com/products/Vincristine-Sulfate.html

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/03032216422D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (353)
1499

>  <Formula> (353)
C19H20F3IN2O5S

>  <MolWeight> (353)
572.3371796

>  <Cat> (353)
S1089

>  <Name> (353)
Refametinib (RDEA119, Bay 86-9766)

>  <Synonyms> (353)
BAY 869766

>  <Target> (353)
MEK

>  <Form> (353)
Free Base

>  <CAS> (353)
923032-37-5

>  <URL> (353)
http://www.selleckchem.com/products/refametinib-rdea119-bay86-9766.html

$$$$
Meclofenamate sodium.cdx
csChFnd80/03032216422D

 20 21  0  0  0  0  0  0  0  0999 V2000
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (354)
1517

>  <Formula> (354)
C14H10Cl2NNaO2

>  <MolWeight> (354)
318.13047

>  <Cat> (354)
S4295

>  <Name> (354)
Meclofenamate sodium

>  <Synonyms> (354)
N/A

>  <Target> (354)
COX

>  <Form> (354)
Sodium Salt

>  <CAS> (354)
6385-02-0

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

$$$$
BIBW2992 (Afatinib).cdx
csChFnd80/03032216422D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (355)
1521

>  <Formula> (355)
C24H25ClFN5O3

>  <MolWeight> (355)
485.9384032

>  <Cat> (355)
S1011

>  <Name> (355)
Afatinib (BIBW2992)

>  <Synonyms> (355)
N/A

>  <Target> (355)
EGFR

>  <Form> (355)
Free Base

>  <CAS> (355)
439081-18-2

>  <URL> (355)
http://www.selleckchem.com/products/BIBW2992.html

$$$$
R-Ruxolitinib.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (356)
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>  <Formula> (356)
C17H18N6

>  <MolWeight> (356)
306.36502

>  <Cat> (356)
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>  <Name> (356)
Ruxolitinib (INCB018424)

>  <Synonyms> (356)
N/A

>  <Target> (356)
JAK

>  <Form> (356)
Free Base

>  <CAS> (356)
941678-49-5

>  <URL> (356)
http://www.selleckchem.com/products/INCB18424.html

$$$$
Temsirolimus.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (357)
1530

>  <Formula> (357)
C56H87NO16

>  <MolWeight> (357)
1030.28708

>  <Cat> (357)
S1044

>  <Name> (357)
Temsirolimus (CCI-779, NSC 683864)

>  <Synonyms> (357)
N/A

>  <Target> (357)
mTOR

>  <Form> (357)
Free Base

>  <CAS> (357)
162635-04-3

>  <URL> (357)
http://www.selleckchem.com/products/Temsirolimus.html

$$$$
PF-2341066.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (358)
1542

>  <Formula> (358)
C21H22Cl2FN5O

>  <MolWeight> (358)
450.3366832

>  <Cat> (358)
S1068

>  <Name> (358)
Crizotinib (PF-02341066)

>  <Synonyms> (358)
N/A 

>  <Target> (358)
c-Met, ALK

>  <Form> (358)
Free Base

>  <CAS> (358)
877399-52-5, 877399-53-6 (acetate)

>  <URL> (358)
http://www.selleckchem.com/products/PF-2341066.html

$$$$
Gossypol-a ceticacid.cdx
csChFnd80/03032216422D

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C32H34O10

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>  <Cat> (359)
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>  <Name> (359)
gossypol-Acetic acid

>  <Synonyms> (359)
Pogosin, AT101

>  <Target> (359)
Dehydrogenase

>  <Form> (359)
Acetate

>  <CAS> (359)
12542-36-8

>  <URL> (359)
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AC480 (BMS-599626)

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N/A

>  <Target> (360)
HER2

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Free Base

>  <CAS> (360)
714971-09-2

>  <URL> (360)
http://www.selleckchem.com/products/BMS-599626.html

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N/A

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GSK-3

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Free Base

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252917-06-9

>  <URL> (361)
http://www.selleckchem.com/products/CHIR-99021.html

$$$$
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    5.0905    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 28 23  1  0  0  0  0
 29 32  1  0  0  0  0
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 29 30  2  0  0  0  0
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 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> (362)
1556

>  <Formula> (362)
C32H37NO8

>  <MolWeight> (362)
563.63808

>  <Cat> (362)
S1238

>  <Name> (362)
Tamoxifen

>  <Synonyms> (362)
10540-29-1

>  <Target> (362)
Estrogen/progestogen Receptor

>  <Form> (362)
Free Base

>  <CAS> (362)
ICI 46474

>  <URL> (362)
http://www.selleckchem.com/products/Nolvadex.html

$$$$
Vinblastine sulfate.cdx
csChFnd80/03032216422D

 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
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   10.3059    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7223    2.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3017    5.3853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9017    4.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6892    8.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2686    6.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564   11.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   13.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521   13.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832   14.8778    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    7.3479   15.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744   10.8014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6720   12.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671   12.0096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0570   12.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2814   14.1311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3776   14.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6237   14.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6337   13.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671   10.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957   14.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416    5.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540    6.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    5.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334    6.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472    1.3951    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
  2  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  3  1  0  0  0  0
  2 10  1  6  0  0  0
  6 12  1  6  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  6  1  0  0  0  0
 15 16  1  1  0  0  0
 14 20  1  1  0  0  0
 14 21  1  6  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
 26 27  1  0  0  0  0
 13 28  1  1  0  0  0
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 25 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 33 26  2  0  0  0  0
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 43 44  2  0  0  0  0
 44 40  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  1  0  0  0
 47 48  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 49 31  1  6  0  0  0
 48 53  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 56  1  6  0  0  0
 51 57  1  6  0  0  0
 47 58  1  0  0  0  0
 51 58  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 59 62  1  0  0  0  0
 49 60  1  1  0  0  0
 11 12  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 55 56  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  2  0  0  0  0
 63 66  1  0  0  0  0
 63 67  1  0  0  0  0
M  END
>  <Mol_ID> (363)
1557

>  <Formula> (363)
C46H60N4O13S

>  <MolWeight> (363)
909.0526

>  <Cat> (363)
S4505

>  <Name> (363)
Vinblastine sulfate

>  <Synonyms> (363)
NSC49842

>  <Target> (363)
Microtubule Associated

>  <Form> (363)
Free Base

>  <CAS> (363)
143-67-9

>  <URL> (363)
http://www.selleckchem.com/products/vinblastine-sulfate.html

$$$$
6-Benzylaminopurine.cdx
csChFnd80/03032216422D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
>  <Mol_ID> (364)
1563

>  <Formula> (364)
C12H11N5

>  <MolWeight> (364)
225.24924

>  <Cat> (364)
S4511

>  <Name> (364)
6-Benzylaminopurine

>  <Synonyms> (364)
N/A

>  <Target> (364)
Others

>  <Form> (364)
Free Base

>  <CAS> (364)
1214-39-7

>  <URL> (364)
http://www.selleckchem.com/products/6-benzylaminopurine.html

$$$$
i-Inositol.cdx
csChFnd80/03032216422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  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
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  2  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    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  6  8  1  1  0  0  0
  5  9  1  1  0  0  0
  3 10  1  1  0  0  0
  2 11  1  6  0  0  0
  4 12  1  6  0  0  0
M  END
>  <Mol_ID> (365)
1572

>  <Formula> (365)
C6H12O6

>  <MolWeight> (365)
180.15588

>  <Cat> (365)
S4530

>  <Name> (365)
i-Inositol

>  <Synonyms> (365)
myo-inositol

>  <Target> (365)
Others

>  <Form> (365)
Free Base

>  <CAS> (365)
87-89-8

>  <URL> (365)
http://www.selleckchem.com/products/i-inositol.html

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/03032216422D

  6  4  0  0  0  0  0  0  0  0999 V2000
    2.4247    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.5235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (366)
1584

>  <Formula> (366)
CH7ClN4

>  <MolWeight> (366)
110.54608

>  <Cat> (366)
S4548

>  <Name> (366)
Aminoguanidine (hydrochloride)

>  <Synonyms> (366)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (366)
Others

>  <Form> (366)
hydrochloride

>  <CAS> (366)
1937-19-5

>  <URL> (366)
http://www.selleckchem.com/products/aminoguanidine-hydrochloride.html

$$$$
Danthron.cdx
csChFnd80/03032216422D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4399    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (367)
1586

>  <Formula> (367)
C14H8O4

>  <MolWeight> (367)
240.21092

>  <Cat> (367)
S4561

>  <Name> (367)
Danthron

>  <Synonyms> (367)
chrysazin, Antrapurol

>  <Target> (367)
Others

>  <Form> (367)
Free Base

>  <CAS> (367)
117-10-2

>  <URL> (367)
http://www.selleckchem.com/products/danthron.html

$$$$
Salicylic acid.cdx
csChFnd80/03032216422D

 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> (368)
1590

>  <Formula> (368)
C7H6O3

>  <MolWeight> (368)
138.12074

>  <Cat> (368)
S4539

>  <Name> (368)
Salicylic acid

>  <Synonyms> (368)
2-Hydroxybenzoic acid

>  <Target> (368)
COX

>  <Form> (368)
Free Base

>  <CAS> (368)
69-72-7

>  <URL> (368)
http://www.selleckchem.com/products/salicylic-acid.html

$$$$
Methylene Blue.cdx
csChFnd80/03032216422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 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
    2.4249    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
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0477    3.0335    0.0000 Cl  0  5  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 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  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
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (369)
1591

>  <Formula> (369)
C16H18ClN3S

>  <MolWeight> (369)
319.85222

>  <Cat> (369)
S4535

>  <Name> (369)
Methylene Blue

>  <Synonyms> (369)
Basic Blue 9, Tetramethylthionine chloride, methylthioninium chloride, CI-52015

>  <Target> (369)
Others

>  <Form> (369)
Free Base

>  <CAS> (369)
61-73-4

>  <URL> (369)
http://www.selleckchem.com/products/methylene-blue.html

$$$$
S4603 Gallic acid.cdx
csChFnd80/03032216422D

 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> (370)
1633

>  <Formula> (370)
C7H6O5

>  <MolWeight> (370)
170.11954

>  <Cat> (370)
S4603

>  <Name> (370)
Gallic acid

>  <Synonyms> (370)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (370)
ROS

>  <Form> (370)
Free Base

>  <CAS> (370)
149-91-7

>  <URL> (370)
http://www.selleckchem.com/products/gallic-acid.html

$$$$
S4680 Protirelin.cdx
csChFnd80/03032216422D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.4578    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5904    1.3315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4578    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9219    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.2544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6703    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2843    3.1164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    0.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6042    7.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368    5.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    3.5544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8205    5.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9736    8.0378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6736    6.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    2.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    3.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2297    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  6  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  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7 13  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
 18 15  1  6  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 21  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (371)
1669

>  <Formula> (371)
C16H22N6O4

>  <MolWeight> (371)
362.38368

>  <Cat> (371)
S4680

>  <Name> (371)
Protirelin

>  <Synonyms> (371)
Thyroliberin, Lopremone, Synthetic TRH, Thyrotropin-releasing hormone, Rifathyroin

>  <Target> (371)
Others

>  <Form> (371)
Free Base

>  <CAS> (371)
24305-27-9

>  <URL> (371)
http://www.selleckchem.com/products/protirelin.html

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/03032216422D

 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> (372)
1677

>  <Formula> (372)
C14H23ClN2O

>  <MolWeight> (372)
270.79822

>  <Cat> (372)
S4667

>  <Name> (372)
Lidocaine hydrochloride

>  <Synonyms> (372)
	Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (372)
Others

>  <Form> (372)
hydrochloride

>  <CAS> (372)
73-78-9

>  <URL> (372)
http://www.selleckchem.com/products/lidocaine-hydrochloride.html

$$$$
S4686 Escin.cdx
csChFnd80/03032216422D

 79 86  0  0  0  0  0  0  0  0999 V2000
    3.4078    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4078    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6203    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8327    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8327    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6203    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0452    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6203    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0452    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0452    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2576    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2576    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0452    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8327    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8327    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6203    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4700    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0452    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3140   10.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9727   10.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225    8.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   10.0327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2000   11.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   12.4576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (373)
1686

>  <Formula> (373)
C55H86O24

>  <MolWeight> (373)
1131.25694

>  <Cat> (373)
S4690

>  <Name> (373)
Escin

>  <Synonyms> (373)
Aescin

>  <Target> (373)
Immunology & Inflammation related

>  <Form> (373)
Free Base

>  <CAS> (373)
6805-41-0

>  <URL> (373)
http://www.selleckchem.com/products/escin.html

$$$$
S4711 Esculetin.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (374)
1690

>  <Formula> (374)
C9H6O4

>  <MolWeight> (374)
178.14154

>  <Cat> (374)
S4711

>  <Name> (374)
Esculetin

>  <Synonyms> (374)
Cichorigenin|Aesculetin

>  <Target> (374)
Others

>  <Form> (374)
Free Base

>  <CAS> (374)
305-01-1

>  <URL> (374)
http://www.selleckchem.com/products/esculetin.html

$$$$
S4723 (-)Epicatechin.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (375)
1704

>  <Formula> (375)
C15H14O6

>  <MolWeight> (375)
290.26806

>  <Cat> (375)
S4723

>  <Name> (375)
(-)Epicatechin

>  <Synonyms> (375)
L-Epicatechin, (-)-Epicatechol

>  <Target> (375)
Others

>  <Form> (375)
Free Base

>  <CAS> (375)
490-46-0

>  <URL> (375)
http://www.selleckchem.com/products/-epicatechin.html

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/03032216422D

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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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  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  1  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  1  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 27  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  2  0  0  0  0
 32 25  1  0  0  0  0
 27 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  1  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 39 43  2  0  0  0  0
 40 45  2  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 45 48  1  0  0  0  0
 46 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
>  <Mol_ID> (376)
1709

>  <Formula> (376)
C36H30O16

>  <MolWeight> (376)
718.6138

>  <Cat> (376)
S4735

>  <Name> (376)
Salvianolic acid B

>  <Synonyms> (376)
Lithospermate B

>  <Target> (376)
Others

>  <Form> (376)
Free Base

>  <CAS> (376)
121521-90-2

>  <URL> (376)
http://www.selleckchem.com/products/salvianolic-acid-b.html

$$$$
S4743 Wogonin.cdx
csChFnd80/03032216422D

 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
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    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
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    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> (377)
1721

>  <Formula> (377)
C16H12O5

>  <MolWeight> (377)
284.26348

>  <Cat> (377)
S4743

>  <Name> (377)
Wogonin

>  <Synonyms> (377)
Vogonin

>  <Target> (377)
CDK

>  <Form> (377)
Free Base

>  <CAS> (377)
632-85-9

>  <URL> (377)
http://www.selleckchem.com/products/wogonin.html

$$$$
S4753  Ganoderic acid A.cdx
csChFnd80/03032216422D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.2939    3.5537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0590    2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    4.9232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6361    3.0990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    1.4253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6282    5.3390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1020    5.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4413    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    2.8132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0592    6.6709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6697    1.4162    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4310    3.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2118    2.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    4.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4204    6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3847    5.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7458    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9878    4.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    5.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591    1.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7098    5.2966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3130    3.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0705    5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4672    6.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0344    4.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 17 21  1  1  0  0  0
 17 22  1  6  0  0  0
 10 23  1  1  0  0  0
  1 24  1  6  0  0  0
  3 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 11 30  2  0  0  0  0
  4 31  1  6  0  0  0
  6 32  1  1  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (378)
1731

>  <Formula> (378)
C30H44O7

>  <MolWeight> (378)
516.66616

>  <Cat> (378)
S4753

>  <Name> (378)
Ganoderic acid A

>  <Synonyms> (378)
N/A

>  <Target> (378)
others

>  <Form> (378)
free base

>  <CAS> (378)
81907-62-2

>  <URL> (378)
http://www.selleckchem.com/products/ganoderic-acid-a.html

$$$$
NS-187.cdx
csChFnd80/03032216422D

 42 46  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7364    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0910    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4604    1.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1604    3.0217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2236    4.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5479    3.1676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4179    2.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0865    4.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.2854    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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
 32 34  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  2  0  0  0  0
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 39 40  2  0  0  0  0
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 41 42  2  0  0  0  0
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M  END
>  <Mol_ID> (379)
1733

>  <Formula> (379)
C30H31F3N8O

>  <MolWeight> (379)
576.6153496

>  <Cat> (379)
S1369

>  <Name> (379)
Bafetinib (INNO-406)

>  <Synonyms> (379)
NS-187

>  <Target> (379)
Abl,Lyn

>  <Form> (379)
Free Base

>  <CAS> (379)
859212-16-1

>  <URL> (379)
http://www.selleckchem.com/products/Bafetinib.html

$$$$
S3608 Demethylzeylasteral.cdx
csChFnd80/03032216422D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    8.4870    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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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
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  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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 12 33  1  6  0  0  0
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M  END
>  <Mol_ID> (380)
1734

>  <Formula> (380)
C29H36O6

>  <MolWeight> (380)
480.59254

>  <Cat> (380)
S3608

>  <Name> (380)
Demethylzeylasteral (T-96)

>  <Synonyms> (380)
N/A

>  <Target> (380)
UGT1A6,UGT2B7

>  <Form> (380)
free base

>  <CAS> (380)
107316-88-1

>  <URL> (380)
http://www.selleckchem.com/products/demethylzeylasteral-t-96.html

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/03032216422D

 47 51  0  0  0  0  0  0  0  0999 V2000
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    0.0000   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   22.0807   10.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (381)
1736

>  <Formula> (381)
C37H42Cl2N2O6

>  <MolWeight> (381)
681.64518

>  <Cat> (381)
S3609

>  <Name> (381)
Berbamine (dihydrochloride)

>  <Synonyms> (381)
N/A

>  <Target> (381)
NF-¦ÊB,bcr/abl

>  <Form> (381)
dihydrochloride

>  <CAS> (381)
6078-17-7

>  <URL> (381)
http://www.selleckchem.com/products/berbamine-dihydrochloride.html

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/03032216422D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.9118    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1346    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3366    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501    2.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 10  1  0  0  0  0
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M  END
>  <Mol_ID> (382)
1737

>  <Formula> (382)
C18H16O8

>  <MolWeight> (382)
360.31484

>  <Cat> (382)
S3612

>  <Name> (382)
Rosmarinic acid

>  <Synonyms> (382)
Rosemary acid

>  <Target> (382)
IKK ¦Â

>  <Form> (382)
free base

>  <CAS> (382)
20283-92-5

>  <URL> (382)
http://www.selleckchem.com/products/rosmarinic-acid.html

$$$$
S3606 Fangchinoline.cdx
csChFnd80/03032216422D

 45 51  0  0  0  0  0  0  0  0999 V2000
    2.4346    8.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 34  1  1  0  0  0
 29 35  1  0  0  0  0
 31 36  1  0  0  0  0
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M  END
>  <Mol_ID> (383)
1739

>  <Formula> (383)
C37H40N2O6

>  <MolWeight> (383)
608.7233

>  <Cat> (383)
S3606

>  <Name> (383)
Fangchinoline

>  <Synonyms> (383)
N/A

>  <Target> (383)
HIV-1

>  <Form> (383)
free base

>  <CAS> (383)
33889-68-8

>  <URL> (383)
http://www.selleckchem.com/products/fangchinoline.html

$$$$
S3692 N-Ethylmaleimide.cdx
csChFnd80/03032216422D

  9  9  0  0  0  0  0  0  0  0999 V2000
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    1.7616    4.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1690    4.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (384)
1741

>  <Formula> (384)
C6H7NO2

>  <MolWeight> (384)
125.12528

>  <Cat> (384)
S3692

>  <Name> (384)
N-Ethylmaleimide (NEM)

>  <Synonyms> (384)
N/A

>  <Target> (384)
cysteine peptidases

>  <Form> (384)
free base

>  <CAS> (384)
128-53-0

>  <URL> (384)
http://www.selleckchem.com/products/n-ethylmaleimide-nem.html

$$$$
S3699 2,3-Butanedione-2-monoxime.cdx
csChFnd80/03032216422D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    3.5111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177    4.2223    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
M  END
>  <Mol_ID> (385)
1748

>  <Formula> (385)
C4H7NO2

>  <MolWeight> (385)
101.10388

>  <Cat> (385)
S3699

>  <Name> (385)
2,3-Butanedione-2-monoxime

>  <Synonyms> (385)
Diacetyl monoxime, Diacetylmonoxime

>  <Target> (385)
skeletal muscle myosin-II

>  <Form> (385)
free base

>  <CAS> (385)
57-71-6

>  <URL> (385)
http://www.selleckchem.com/products/2-3-butanedione-2-monoxime.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/03032216422D

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   10.6611   15.0858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8879   13.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1895   13.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611   16.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   12.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3940   12.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2955   14.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   16.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2257   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879   17.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.9462    9.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5439    8.5975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 16  9  1  1  0  0  0
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 52 70  1  0  0  0  0
M  END
>  <Mol_ID> (386)
1750

>  <Formula> (386)
C48H78O19

>  <MolWeight> (386)
959.12152

>  <Cat> (386)
S3616

>  <Name> (386)
Asiaticoside

>  <Synonyms> (386)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (386)
Others

>  <Form> (386)
free base

>  <CAS> (386)
16830-15-2

>  <URL> (386)
http://www.selleckchem.com/products/asiaticoside.html

$$$$
S3633 Pyrrolidinedithiocarbamate (ammonium).cdx
csChFnd80/03032216422D

  9  8  0  0  0  0  0  0  0  0999 V2000
    1.1810    2.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012    2.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0362    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488    4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489    4.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (387)
1752

>  <Formula> (387)
C5H12N2S2

>  <MolWeight> (387)
164.29218

>  <Cat> (387)
S3633

>  <Name> (387)
Pyrrolidinedithiocarbamate ammonium

>  <Synonyms> (387)
APDC, PDTC

>  <Target> (387)
NF-¦ÊB

>  <Form> (387)
ammonium salt

>  <CAS> (387)
5108-96-3

>  <URL> (387)
http://www.selleckchem.com/products/pyrrolidinedithiocarbamate-ammoniumammonium.html

$$$$
S3622 Diammonium Glycyrrhizinate.cdx
csChFnd80/03032216422D

 65 69  0  0  0  0  0  0  0  0999 V2000
   13.3576    6.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    4.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3576    5.5532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8573    4.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4287    3.4637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8752    9.1247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9289    5.5710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.5720    7.6783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3216    9.0890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0894    5.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7863    9.8032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5720    9.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7863    6.9818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2143    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607    9.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    2.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1434    3.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2328   11.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5720    4.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9289    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7863    5.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0007    9.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0007    7.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0720   12.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5361    6.9639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    5.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    6.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1074   11.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5361    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7147    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3576    4.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    9.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8398   11.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9110    1.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9647    1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3756   11.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7863    8.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9289    4.1959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5542    6.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 13  1  2  0  0  0  0
 20  1  1  0  0  0  0
  2  3  1  0  0  0  0
 31  2  1  0  0  0  0
  2 49  1  1  0  0  0
  8  2  1  0  0  0  0
 34  3  1  0  0  0  0
  3 51  1  6  0  0  0
  4  8  1  0  0  0  0
 19  4  1  0  0  0  0
 33  4  1  0  0  0  0
  4 50  1  1  0  0  0
  5 10  1  0  0  0  0
 16  5  1  0  0  0  0
  5 22  1  1  0  0  0
  6 12  1  0  0  0  0
 17  6  1  0  0  0  0
  6 27  1  6  0  0  0
  7 11  1  0  0  0  0
  7 28  1  6  0  0  0
 18  7  1  0  0  0  0
  8 15  1  0  0  0  0
  8 59  1  6  0  0  0
  9 22  1  0  0  0  0
 11  9  1  0  0  0  0
 14  9  1  0  0  0  0
  9 62  1  1  0  0  0
 10 29  1  0  0  0  0
 12 10  1  0  0  0  0
 10 61  1  6  0  0  0
 15 13  1  0  0  0  0
 21 14  1  0  0  0  0
 14 44  1  1  0  0  0
 36 15  2  0  0  0  0
 16 46  1  6  0  0  0
 16 17  1  0  0  0  0
 17 45  1  1  0  0  0
 18 21  1  0  0  0  0
 18 47  1  1  0  0  0
 23 19  1  0  0  0  0
 19 63  1  6  0  0  0
 19 35  1  0  0  0  0
 25 20  1  0  0  0  0
 26 20  1  0  0  0  0
 20 60  1  6  0  0  0
 21 48  1  6  0  0  0
 55 23  1  0  0  0  0
 56 23  1  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  1  0  0  0
 24 57  1  6  0  0  0
 39 24  1  0  0  0  0
 37 26  1  0  0  0  0
 40 26  1  0  0  0  0
 26 58  1  1  0  0  0
 42 27  2  0  0  0  0
 52 27  1  0  0  0  0
 41 28  2  0  0  0  0
 53 28  1  0  0  0  0
 30 29  1  1  0  0  0
 30 38  1  0  0  0  0
 35 31  1  0  0  0  0
 43 32  2  0  0  0  0
 54 32  1  0  0  0  0
 38 33  1  0  0  0  0
 37 34  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (388)
1753

>  <Formula> (388)
C42H68N2O16

>  <MolWeight> (388)
856.99312

>  <Cat> (388)
S3622

>  <Name> (388)
Diammonium Glycyrrhizinate

>  <Synonyms> (388)
N/A

>  <Target> (388)
Others

>  <Form> (388)
ammonium salt 

>  <CAS> (388)
79165-06-3

>  <URL> (388)
http://www.selleckchem.com/products/diammonium-glycyrrhizinate.html

$$$$
S3613 Scoparone.cdx
csChFnd80/03032216422D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8555    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    0.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (389)
1755

>  <Formula> (389)
C11H10O4

>  <MolWeight> (389)
206.1947

>  <Cat> (389)
S3613

>  <Name> (389)
Scoparone

>  <Synonyms> (389)
6,7-dimethoxycoumarin, Aesculetin dimethyl ether, 6,7-Dimethylesculetin, Escoparone

>  <Target> (389)
Others

>  <Form> (389)
free base

>  <CAS> (389)
120-08-1

>  <URL> (389)
http://www.selleckchem.com/products/scoparone.html

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/03032216422D

 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> (390)
1756

>  <Formula> (390)
C15H18O2

>  <MolWeight> (390)
230.30222

>  <Cat> (390)
S3615

>  <Name> (390)
Dehydrocostus Lactone

>  <Synonyms> (390)
N/A

>  <Target> (390)
 IKK¦Â

>  <Form> (390)
free base

>  <CAS> (390)
477-43-0

>  <URL> (390)
http://www.selleckchem.com/products/dehydrocostus-lactone.html

$$$$
S3629 Syringic acid.cdx
csChFnd80/03032216422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8440    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    3.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    1.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (391)
1757

>  <Formula> (391)
C9H10O5

>  <MolWeight> (391)
198.1727

>  <Cat> (391)
S3629

>  <Name> (391)
Syringic acid

>  <Synonyms> (391)
3,5-dimethyl ether Gallic Acid, 3,5-dimethoxy-4-hydroxy Benzoic Acid, NSC 2129, SYRA

>  <Target> (391)
Others

>  <Form> (391)
free base

>  <CAS> (391)
530-57-4

>  <URL> (391)
http://www.selleckchem.com/products/syringic-acid.html

$$$$
S3630 Methyl Vanillate.cdx
csChFnd80/03032216422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6085    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    4.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326    4.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    6.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    0.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (392)
1758

>  <Formula> (392)
C9H10O4

>  <MolWeight> (392)
182.1733

>  <Cat> (392)
S3630

>  <Name> (392)
Methyl Vanillate

>  <Synonyms> (392)
N/A

>  <Target> (392)
Wnt/¦Â-Catenin

>  <Form> (392)
free base

>  <CAS> (392)
3943-74-6

>  <URL> (392)
http://www.selleckchem.com/products/methyl-vanillate.html

$$$$
S3626 Sesamol.cdx
csChFnd80/03032216422D

 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> (393)
1763

>  <Formula> (393)
C7H6O3

>  <MolWeight> (393)
138.12074

>  <Cat> (393)
S3626

>  <Name> (393)
Sesamol

>  <Synonyms> (393)
1,3-Benzodioxol-5-ol, 3,4-Methylenedioxyphenol

>  <Target> (393)
Others

>  <Form> (393)
free base

>  <CAS> (393)
533-31-3

>  <URL> (393)
http://www.selleckchem.com/products/sesamol.html

$$$$
S3661 2-Methoxy-1,4-naphthoquinone.cdx
csChFnd80/03032216422D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (394)
1773

>  <Formula> (394)
C11H8O3

>  <MolWeight> (394)
188.17942

>  <Cat> (394)
S3661

>  <Name> (394)
2-Methoxy-1,4-naphthoquinone

>  <Synonyms> (394)
N/A

>  <Target> (394)
PKC

>  <Form> (394)
free base

>  <CAS> (394)
2348-82-5

>  <URL> (394)
http://www.selleckchem.com/products/2-methoxy-1-4-naphthoquinone.html

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/03032216422D

  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> (395)
1774

>  <Formula> (395)
C3H5NO4

>  <MolWeight> (395)
119.0761

>  <Cat> (395)
S3652

>  <Name> (395)
3-Nitropropionic acid

>  <Synonyms> (395)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (395)
mitochondrial respiratory Complex II succin

>  <Form> (395)
free base

>  <CAS> (395)
504-88-1

>  <URL> (395)
http://www.selleckchem.com/products/3-nitropropionic-acid.html

$$$$
S3668 Thymopentin.cdx
csChFnd80/03032216422D

 48 48  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  2  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 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
    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
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    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 O   0  0  0  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
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  2  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
   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
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  2  0  0  0  0
 30 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
 32 36  1  1  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
 40 43  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 21 48  1  0  0  0  0
M  END
>  <Mol_ID> (396)
1775

>  <Formula> (396)
C30H49N9O9

>  <MolWeight> (396)
679.76496

>  <Cat> (396)
S3668

>  <Name> (396)
Thymopentin

>  <Synonyms> (396)
TP5

>  <Target> (396)
Immunology & Inflammation related

>  <Form> (396)
free base

>  <CAS> (396)
69558-55-0

>  <URL> (396)
http://www.selleckchem.com/products/thymopentin.html

$$$$
S3688 2,4-Diamino-6-hydroxypyrimidine.cdx
csChFnd80/03032216422D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (397)
1784

>  <Formula> (397)
C4H6N4O

>  <MolWeight> (397)
126.11664

>  <Cat> (397)
S3688

>  <Name> (397)
2,4-Diamino-6-hydroxypyrimidine

>  <Synonyms> (397)
DAHP

>  <Target> (397)
GTP cyclohydrolase I

>  <Form> (397)
free base

>  <CAS> (397)
20610

>  <URL> (397)
http://www.selleckchem.com/products/2-4-diamino-6-hydroxypyrimidine.html

$$$$
S3725 ELR-510444.cdx
csChFnd80/03032216422D

 25 27  0  0  0  0  0  0  0  0999 V2000
   12.3142    3.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3142    4.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5289    5.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7478    4.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7478    3.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5359    2.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0993    2.3676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3985    3.5815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7985    1.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8869    1.6676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9536    5.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6732    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6732    3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4596    4.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2490    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2490    2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4508    1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806    4.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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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M  END
>  <Mol_ID> (398)
1790

>  <Formula> (398)
C19H16N2O2S2

>  <MolWeight> (398)
368.47254

>  <Cat> (398)
S3725

>  <Name> (398)
ELR-510444

>  <Synonyms> (398)
N/A

>  <Target> (398)
microtubule

>  <Form> (398)
free base

>  <CAS> (398)
1233948-35-0

>  <URL> (398)
http://www.selleckchem.com/products/elr-510444.html

$$$$
S3714 Lifitegrast.cdx
csChFnd80/03032216422D

 41 45  0  0  0  0  0  0  0  0999 V2000
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   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    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 38 34  1  0  0  0  0
 26 39  2  0  0  0  0
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M  END
>  <Mol_ID> (399)
1817

>  <Formula> (399)
C29H24Cl2N2O7S

>  <MolWeight> (399)
615.48106

>  <Cat> (399)
S3714

>  <Name> (399)
Lifitegrast

>  <Synonyms> (399)
SAR1118

>  <Target> (399)
Integrin

>  <Form> (399)
free base

>  <CAS> (399)
1025967-78-5

>  <URL> (399)
http://www.selleckchem.com/products/lifitegrast.html

$$$$
S3745 Balsalazide disodium.cdx
csChFnd80/03032216422D

 30 27  0  0  0  0  0  0  0  0999 V2000
    2.4236    2.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
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 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (400)
1825

>  <Formula> (400)
C17H17N3Na2O8

>  <MolWeight> (400)
437.31172

>  <Cat> (400)
S3745

>  <Name> (400)
Balsalazide disodium

>  <Synonyms> (400)
N/A

>  <Target> (400)
Immunology & Inflammation related

>  <Form> (400)
disodium salt dihydrate

>  <CAS> (400)
150399-21-6

>  <URL> (400)
http://www.selleckchem.com/products/balsalazide-disodium.html

$$$$
S3679 Flavanone.cdx
csChFnd80/03032216422D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4279    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4760    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (401)
1839

>  <Formula> (401)
C15H12O2

>  <MolWeight> (401)
224.25458

>  <Cat> (401)
S3679

>  <Name> (401)
Flavanone

>  <Synonyms> (401)
2,3-Dihydroflavone, 4-Flavanone, 2-Phenyl-4-chromanone, 2-Phenylchroman-4-one

>  <Target> (401)
Others

>  <Form> (401)
free base

>  <CAS> (401)
487-26-3

>  <URL> (401)
http://www.selleckchem.com/products/flavanone.html

$$$$
S3747 Levothyroxine sodium.cdx
csChFnd80/03032216422D

 25 25  0  0  0  0  0  0  0  0999 V2000
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    4.8689    4.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (402)
1844

>  <Formula> (402)
C15H10I4NNaO4

>  <MolWeight> (402)
798.85185

>  <Cat> (402)
S3747

>  <Name> (402)
Levothyroxine sodium

>  <Synonyms> (402)
L-T4 sodium, L-Thyroxine sodium, LT4 sodium

>  <Target> (402)
Thyroid hormone receptor

>  <Form> (402)
sodium salt

>  <CAS> (402)
20156

>  <URL> (402)
http://www.selleckchem.com/products/levothyroxine-sodium.html

$$$$
Rotenone.cdx
csChFnd80/03032216422D

 31 35  0  0  0  0  0  0  0  0999 V2000
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 18  9  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
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  7 26  2  0  0  0  0
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 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> (403)
1846

>  <Formula> (403)
C23H22O6

>  <MolWeight> (403)
394.41718

>  <Cat> (403)
S2348

>  <Name> (403)
Rotenone (Barbasco)

>  <Synonyms> (403)
Barbasco, Dactinol, Paraderil, Rotenon, Rotocide

>  <Target> (403)
Antifection

>  <Form> (403)
free base

>  <CAS> (403)
83-79-4

>  <URL> (403)
http://www.selleckchem.com/products/rotenone-barbasco.html

$$$$
Colchicine.cdx
csChFnd80/03032216422D

 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
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   10.3289    4.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
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 11  2  1  0  0  0  0
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 16  8  2  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  6 24  1  0  0  0  0
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 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
M  END
>  <Mol_ID> (404)
1851

>  <Formula> (404)
C22H25NO6

>  <MolWeight> (404)
399.437

>  <Cat> (404)
S2284

>  <Name> (404)
Colchicine

>  <Synonyms> (404)
Colchineos, Colchisol, Colcin

>  <Target> (404)
Microtubule Associated inhibitor 

>  <Form> (404)
free base

>  <CAS> (404)
64-86-8

>  <URL> (404)
http://www.selleckchem.com/products/colchicine.html

$$$$
S4759 p-Coumaric Acid.cdx
csChFnd80/03032216422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (405)
1857

>  <Formula> (405)
C9H8O3

>  <MolWeight> (405)
164.15802

>  <Cat> (405)
S4759

>  <Name> (405)
p-Coumaric Acid

>  <Synonyms> (405)
4-Hydroxycinnamic acid, P-Hydroxycinnamic acid, 4-Coumaric acid, Trans-p-Coumaric acid

>  <Target> (405)
Antifection

>  <Form> (405)
free base

>  <CAS> (405)
501-98-4

>  <URL> (405)
http://www.selleckchem.com/products/p-coumaric-acid.html

$$$$
S4758 Crocin.cdx
csChFnd80/03032216422D

 68 71  0  0  0  0  0  0  0  0999 V2000
    7.2378   10.4814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2182    9.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4479   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027   11.1579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0413    8.4734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4433   12.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436   10.5636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0980   12.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    9.1160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0459    7.0734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8525   12.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5399    5.0016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.5673    6.3650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9899    4.8889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8658    6.9552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 11  6  1  1  0  0  0
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 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
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 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
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 17 22  2  0  0  0  0
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 41 68  1  0  0  0  0
M  END
>  <Mol_ID> (406)
1859

>  <Formula> (406)
C44H64O24

>  <MolWeight> (406)
976.96456

>  <Cat> (406)
S4758

>  <Name> (406)
Crocin

>  <Synonyms> (406)
Alpha-Crocin, Gardenia Yellow

>  <Target> (406)
Others

>  <Form> (406)
free base

>  <CAS> (406)
42553-65-1

>  <URL> (406)
http://www.selleckchem.com/products/crocin.html

$$$$
S3939 4'-Methoxyresveratrol.cdx
csChFnd80/03032216422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.2831    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (407)
1862

>  <Formula> (407)
C15H14O3

>  <MolWeight> (407)
242.26986

>  <Cat> (407)
S3939

>  <Name> (407)
4'-Methoxyresveratrol

>  <Synonyms> (407)
N/A

>  <Target> (407)
Others

>  <Form> (407)
free base

>  <CAS> (407)
33626-08-3

>  <URL> (407)
http://www.selleckchem.com/products/4-methoxyresveratrol.html

$$$$
S3940 3'-Hydroxypterostilbene.cdx
csChFnd80/03032216422D

 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> (408)
1863

>  <Formula> (408)
C16H16O4

>  <MolWeight> (408)
272.29584

>  <Cat> (408)
S3940

>  <Name> (408)
3'-Hydroxypterostilbene

>  <Synonyms> (408)
3'-HPT

>  <Target> (408)
Others

>  <Form> (408)
free base

>  <CAS> (408)
475231-21-1

>  <URL> (408)
http://www.selleckchem.com/products/3-hydroxypterostilbene.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/03032216422D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (409)
1864

>  <Formula> (409)
C15H12O4

>  <MolWeight> (409)
256.25338

>  <Cat> (409)
S3941

>  <Name> (409)
Pinocembrin

>  <Synonyms> (409)
Pinocembrin

>  <Target> (409)
Antifection

>  <Form> (409)
free base

>  <CAS> (409)
480-39-7

>  <URL> (409)
http://www.selleckchem.com/products/pinocembrin.html

$$$$
S3942 Cardamonin.cdx
csChFnd80/03032216422D

 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> (410)
1865

>  <Formula> (410)
C16H14O4

>  <MolWeight> (410)
270.27996

>  <Cat> (410)
S3867

>  <Name> (410)
Cardamoni

>  <Synonyms> (410)
Alpinetin chalcone, cardamomin

>  <Target> (410)
NF-¦ÊB,Calcium Channel

>  <Form> (410)
free base

>  <CAS> (410)
 19309-14-9

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/03032216422D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.5458    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    2.1429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1209    2.8429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9085    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    4.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9749    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9804    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3742    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4280    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  4  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 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> (411)
1868

>  <Formula> (411)
C18H22O4

>  <MolWeight> (411)
302.36488

>  <Cat> (411)
S3984

>  <Name> (411)
Nordihydroguaiaretic acid

>  <Synonyms> (411)
N/A

>  <Target> (411)
lipoxygenase

>  <Form> (411)
free base

>  <CAS> (411)
500-38-9

>  <URL> (411)
http://www.selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
S3956 Tetramethylpyrazine.cdx
csChFnd80/03032216422D

 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> (412)
1870

>  <Formula> (412)
C8H12N2

>  <MolWeight> (412)
136.19428

>  <Cat> (412)
S3956

>  <Name> (412)
Tetramethylpyrazine

>  <Synonyms> (412)
ligustrazine

>  <Target> (412)
PDE

>  <Form> (412)
free base

>  <CAS> (412)
1124-11-4

>  <URL> (412)
http://www.selleckchem.com/products/tetramethylpyrazine.html

$$$$
S3839 1-Deoxynojirimycin.cdx
csChFnd80/03032216422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1100    3.6488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4422    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5066    3.6392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.2240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    2.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3900    0.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7  9  1  0  0  0  0
  9 11  1  6  0  0  0
M  END
>  <Mol_ID> (413)
1873

>  <Formula> (413)
C6H13NO4

>  <MolWeight> (413)
163.17172

>  <Cat> (413)
S3839

>  <Name> (413)
1-Deoxynojirimycin

>  <Synonyms> (413)
duvoglustat, moranolin

>  <Target> (413)
¦Á-glucosidase

>  <Form> (413)
free base

>  <CAS> (413)
19130-96-2

>  <URL> (413)
http://www.selleckchem.com/products/1-deoxynojirimycin.html

$$$$
S3819 Decursinol angelate.cdx
csChFnd80/03032216422D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.2615    6.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559    2.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5088    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    6.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5088    4.8534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8657    6.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559    4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2615    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9663    2.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3728    2.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9663    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9660    7.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1018    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2136    2.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  2  0  0  0  0
  8 10  1  1  0  0  0
 11  4  2  0  0  0  0
 12  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15  3  1  0  0  0  0
 16  7  2  0  0  0  0
 17 13  2  0  0  0  0
 18  3  2  0  0  0  0
 19 12  2  0  0  0  0
 20 15  2  0  0  0  0
 21  5  1  0  0  0  0
 22  5  1  0  0  0  0
 23 15  1  0  0  0  0
 24 20  1  0  0  0  0
  7 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (414)
1877

>  <Formula> (414)
C19H20O5

>  <MolWeight> (414)
328.3591

>  <Cat> (414)
S3819

>  <Name> (414)
Decursinol angelate

>  <Synonyms> (414)
N/A

>  <Target> (414)
PKC

>  <Form> (414)
free base

>  <CAS> (414)
130848-06-5

>  <URL> (414)
http://www.selleckchem.com/products/decursinol-angelate.html

$$$$
S3822 Schisandrin A.cdx
csChFnd80/03032216422D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.9215    5.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    6.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700    4.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134    4.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655    6.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    7.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    3.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    5.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134    4.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    8.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    6.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    8.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063    7.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    2.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    2.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263    5.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013    5.0541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1881    9.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    8.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2984    6.4541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8430    0.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993    1.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   10.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820    9.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107   11.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5907    6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5959    4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 19  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 22 29  1  6  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (415)
1879

>  <Formula> (415)
C24H32O6

>  <MolWeight> (415)
416.50728

>  <Cat> (415)
S3822

>  <Name> (415)
Schisandrin A

>  <Synonyms> (415)
Deoxyschizandrin, Wuweizisu A

>  <Target> (415)
AdipoR2

>  <Form> (415)
free base

>  <CAS> (415)
61281-38-7

>  <URL> (415)
http://www.selleckchem.com/products/schisandrin-a.html

$$$$
S3824 Quercitrin.cdx
csChFnd80/03032216422D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    6.9967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    8.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    9.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2821    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9138    6.9902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9175    8.3902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7107   10.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1318    9.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  6  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  6  0  0  0
 26 31  1  6  0  0  0
 26 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (416)
1881

>  <Formula> (416)
C21H20O11

>  <MolWeight> (416)
448.3769

>  <Cat> (416)
S3824

>  <Name> (416)
Quercitrin

>  <Synonyms> (416)
3-rhamnosyl quercetin, Sophoretin, Meletin, Xanthaurine

>  <Target> (416)
Others

>  <Form> (416)
free base

>  <CAS> (416)
522-12-3

>  <URL> (416)
http://www.selleckchem.com/products/quercitrin.html

$$$$
S3826 Hydroxytyrosol.cdx
csChFnd80/03032216422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6525    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    3.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    4.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (417)
1883

>  <Formula> (417)
C8H10O3

>  <MolWeight> (417)
154.1632

>  <Cat> (417)
S3826

>  <Name> (417)
Hydroxytyrosol

>  <Synonyms> (417)
3-Hydroxytyrosol; 3,4-dihydroxyphenylethanol; Dihydroxyphenylethanol

>  <Target> (417)
Others

>  <Form> (417)
free base

>  <CAS> (417)
10597-60-1

>  <URL> (417)
http://www.selleckchem.com/products/hydroxytyrosol.html

$$$$
S3827 Royal jelly acid.cdx
csChFnd80/03032216422D

 13 12  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
    7.2746    2.1000    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    1.4000    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
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (418)
1884

>  <Formula> (418)
C10H18O3

>  <MolWeight> (418)
186.24812

>  <Cat> (418)
S3827

>  <Name> (418)
Royal jelly acid

>  <Synonyms> (418)
10-Hydroxy-trans-2-decenoic acid, 10H2DA|

>  <Target> (418)
Others

>  <Form> (418)
free base

>  <CAS> (418)
14113-05-4

>  <URL> (418)
http://www.selleckchem.com/products/royal-jelly-acid.html

$$$$
S3833 Amentoflavone.cdx
csChFnd80/03032216422D

 40 45  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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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    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
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 11 12  1  0  0  0  0
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 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  0  0  0  0
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 25 32  2  0  0  0  0
 32 33  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
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 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 34 40  2  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <Mol_ID> (419)
1887

>  <Formula> (419)
C30H18O10

>  <MolWeight> (419)
538.45792

>  <Cat> (419)
S3833

>  <Name> (419)
Amentoflavone

>  <Synonyms> (419)
Didemethyl Ginkgetin

>  <Target> (419)
Others

>  <Form> (419)
free base

>  <CAS> (419)
1617-53-4

>  <URL> (419)
http://www.selleckchem.com/products/amentoflavone.html

$$$$
S3834 Astaxanthin.cdx
csChFnd80/03032216422D

 44 45  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6114    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.6736    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.0985    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.0985    4.8156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.3109    2.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  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
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  8 12  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  6  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
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 19 20  2  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
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 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 42  1  0  0  0  0
 42 44  1  6  0  0  0
M  END
>  <Mol_ID> (420)
1888

>  <Formula> (420)
C40H52O4

>  <MolWeight> (420)
596.83848

>  <Cat> (420)
S3834

>  <Name> (420)
Astaxanthin

>  <Synonyms> (420)
¦Â-Carotene-4,4'-dione, trans-Astaxanthin

>  <Target> (420)
Others

>  <Form> (420)
free base

>  <CAS> (420)
472-61-7

>  <URL> (420)
http://www.selleckchem.com/products/astaxanthin.html

$$$$
S3836 6-Gingerol.cdx
csChFnd80/03032216422D

 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> (421)
1890

>  <Formula> (421)
C17H26O4

>  <MolWeight> (421)
294.38594

>  <Cat> (421)
S3836

>  <Name> (421)
6-Gingerol

>  <Synonyms> (421)
CI-1011

>  <Target> (421)
CYP2C9,ACAT,CYP1A2,CYP2C19

>  <Form> (421)
free base

>  <CAS> (421)
23513-14-6

>  <URL> (421)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
S3838 Carnosic acid.cdx
csChFnd80/03032216422D

 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
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    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
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    3.6367    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2176    1.3922    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> (422)
1891

>  <Formula> (422)
C20H28O4

>  <MolWeight> (422)
332.43392

>  <Cat> (422)
S3838

>  <Name> (422)
Carnosic acid

>  <Synonyms> (422)
salvin

>  <Target> (422)
Others

>  <Form> (422)
free base

>  <CAS> (422)
639426

>  <URL> (422)
http://www.selleckchem.com/products/carnosic-acid.html

$$$$
S3840 Baohuoside I.cdx
csChFnd80/03032216422D

 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
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    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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    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
  3 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 29 34  1  1  0  0  0
 32 35  1  1  0  0  0
 30 36  1  1  0  0  0
 31 37  1  6  0  0  0
M  END
>  <Mol_ID> (423)
1892

>  <Formula> (423)
C27H30O10

>  <MolWeight> (423)
514.5211

>  <Cat> (423)
S3840

>  <Name> (423)
Baohuoside I

>  <Synonyms> (423)
Icariside II

>  <Target> (423)
ROS

>  <CAS> (423)
113558-15-9

>  <URL> (423)
http://www.selleckchem.com/products/baohuoside-i.html

$$$$
S3841 Eleutheroside B.cdx
csChFnd80/03032216422D

 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
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   13.3352    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  6  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  6  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (424)
1893

>  <Formula> (424)
C17H24O9

>  <MolWeight> (424)
372.36706

>  <Cat> (424)
S3841

>  <Name> (424)
Eleutheroside B

>  <Synonyms> (424)
syringin, Syringoside, Lilacin

>  <Target> (424)
Others

>  <Form> (424)
free base

>  <CAS> (424)
118-34-3

>  <URL> (424)
http://www.selleckchem.com/products/eleutheroside-b.html

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/03032216422D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 14  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  6  0  0  0
 29 30  1  0  0  0  0
 26 31  1  1  0  0  0
 25 32  1  6  0  0  0
 24 33  1  1  0  0  0
M  END
>  <Mol_ID> (425)
1894

>  <Formula> (425)
C21H20O12

>  <MolWeight> (425)
464.3763

>  <Cat> (425)
S3842

>  <Name> (425)
Isoquercitrin

>  <Synonyms> (425)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (425)
Wnt/¦Â-catenin

>  <Form> (425)
free base

>  <CAS> (425)
482-35-9

>  <URL> (425)
http://www.selleckchem.com/products/isoquercitrin.html

$$$$
S3957 Gamma-Oryzanol.cdx
csChFnd80/03032216422D

 47 52  0  0  0  0  0  0  0  0999 V2000
   14.5413    4.9362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3308    4.2329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7557    4.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3271    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5376    6.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    2.8328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1165    4.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9662    4.9427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7595    2.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7481    7.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1239    2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9058    4.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9624    6.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2988    4.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1163    3.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9096    2.8262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0267    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2269    1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2926    6.7788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1050    7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1187    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6970    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7217    8.1114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4867    2.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0903    8.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7821    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    4.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5193    9.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8880   10.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3170   11.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    2.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6856   11.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3774   12.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    2.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    1.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7519    5.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6449    7.1411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
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  8 16  1  6  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  1  0  0  0
 15 22  1  0  0  0  0
 17 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 22  1  0  0  0  0
 23 25  1  0  0  0  0
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 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  2  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
  6 45  1  6  0  0  0
  3 46  1  1  0  0  0
 20 47  1  6  0  0  0
M  END
>  <Mol_ID> (426)
1895

>  <Formula> (426)
C40H58O4

>  <MolWeight> (426)
602.88612

>  <Cat> (426)
S3957

>  <Name> (426)
Gamma-Oryzanol

>  <Synonyms> (426)
N/A

>  <Target> (426)
Others

>  <Form> (426)
free base

>  <CAS> (426)
11042-64-1

>  <URL> (426)
http://www.selleckchem.com/products/gamma-oryzanol.html

$$$$
S3771 Stachydrine.cdx
csChFnd80/03032216422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.5939    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    2.1586    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2652    1.3430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8410    0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    3.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    0.8539    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1841    3.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (427)
1900

>  <Formula> (427)
C7H13NO2

>  <MolWeight> (427)
143.18362

>  <Cat> (427)
S3771

>  <Name> (427)
Stachydrine

>  <Synonyms> (427)
	Proline betaine, L-stachydrine, Methyl hygrate betaine

>  <Target> (427)
Others

>  <Form> (427)
inner salt

>  <CAS> (427)
471-87-4

>  <URL> (427)
http://www.selleckchem.com/products/stachydrine.html

$$$$
S3773 Tyrosol.cdx
csChFnd80/03032216422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (428)
1901

>  <Formula> (428)
C8H10O2

>  <MolWeight> (428)
138.1638

>  <Cat> (428)
S3773

>  <Name> (428)
Tyrosol

>  <Synonyms> (428)
4-Hydroxyphenylethanol, 4-Hydroxyphenethyl alcohol, 2-(4-Hydroxyphenyl)ethanol

>  <Target> (428)
Others

>  <Form> (428)
free base

>  <CAS> (428)
501-94-0

>  <URL> (428)
http://www.selleckchem.com/products/tyrosol.html

$$$$
S3774 Dehydroandrographolide Succinate Potasium Salt.cdx
csChFnd80/03032216422D

 40 41  0  0  0  0  0  0  0  0999 V2000
    8.4854    6.7480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4834    9.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    8.8433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6729    7.4369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8965    6.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1169    7.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    8.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    9.5392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9124   10.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277   11.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277   13.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2635   13.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8348   15.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4301   15.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9923   13.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5940   13.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9171    6.0585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922   10.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1853    5.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4936    5.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    4.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2209    4.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    7.4308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2709    8.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600    6.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    6.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    7.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    6.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    9.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5945    2.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9488    2.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3223    0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2108    5.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6736    0.6388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.9960    0.6495    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1 19  1  1  0  0  0
  1 20  1  6  0  0  0
 23  1  1  0  0  0  0
  1  4  1  0  0  0  0
 24  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3 18  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  2  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 15 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
 22 37  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 26 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (429)
1902

>  <Formula> (429)
C28H35KO10

>  <MolWeight> (429)
570.6698

>  <Cat> (429)
S3774

>  <Name> (429)
Dehydroandrographolide Succinate Potasium Sa

>  <Synonyms> (429)
N/A

>  <Target> (429)
Immunology & Inflammation

>  <Form> (429)
potassium salt

>  <CAS> (429)
76958-99-1

>  <URL> (429)
http://www.selleckchem.com/products/dehydroandrographolide-succinate-potasium-salt.html

$$$$
S3775 Ligustrazine hydrochloride.cdx
csChFnd80/03032216422D

 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> (430)
1903

>  <Formula> (430)
C8H13ClN2

>  <MolWeight> (430)
172.65522

>  <Cat> (430)
S3775

>  <Name> (430)
Ligustrazine hydrochloride

>  <Synonyms> (430)
Tetramethylpyrazine HCl, Tetrapyrazine HCl

>  <Target> (430)
Immunology & Inflammation

>  <Form> (430)
hydrochloride

>  <CAS> (430)
76494-51-4

>  <URL> (430)
http://www.selleckchem.com/products/ligustrazine-hydrochloride.html

$$$$
S3759 Norcantharidin.cdx
csChFnd80/03032216422D

 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> (431)
1905

>  <Formula> (431)
C8H8O4

>  <MolWeight> (431)
168.14672

>  <Cat> (431)
S3759

>  <Name> (431)
Norcantharidin

>  <Synonyms> (431)
Endothall anhydride

>  <Target> (431)
c-Met,EGFR

>  <Form> (431)
free base

>  <CAS> (431)
29745-04-8

>  <URL> (431)
http://www.selleckchem.com/products/norcantharidin.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/03032216422D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    5.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1024    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601    5.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0213    4.2644    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  2  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
 13 18  1  0  0  0  0
  8 19  1  6  0  0  0
  7 20  1  6  0  0  0
 21  9  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 21 25  1  6  0  0  0
 25 20  1  6  0  0  0
M  CFW  27 BOND_GSTEREO 4
M  END
>  <Mol_ID> (432)
1907

>  <Formula> (432)
C19H24ClNO4

>  <MolWeight> (432)
365.85116

>  <Cat> (432)
S3758

>  <Name> (432)
Sinomenine hydrochloride

>  <Synonyms> (432)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (432)
Immunology & Inflammation

>  <Form> (432)
hydrochloride

>  <CAS> (432)
6080-33-7

>  <URL> (432)
http://www.selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3760 Stachydrine hydrochloride.cdx
csChFnd80/03032216422D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.2655    1.6374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1321    2.4310    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5723    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474    0.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    3.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8391    3.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6199    1.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460    0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (433)
1908

>  <Formula> (433)
C7H14ClNO2

>  <MolWeight> (433)
179.64456

>  <Cat> (433)
S3760

>  <Name> (433)
Stachydrine hydrochloride

>  <Synonyms> (433)
N/A

>  <Target> (433)
Others

>  <Form> (433)
chloride

>  <CAS> (433)
4136-37-2

>  <URL> (433)
http://www.selleckchem.com/products/stachydrine-hydrochloride.html

$$$$
S3764 Isoferulic Acid.cdx
csChFnd80/03032216422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8451    3.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    4.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7407    3.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    5.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (434)
1909

>  <Formula> (434)
C10H10O4

>  <MolWeight> (434)
194.184

>  <Cat> (434)
S3764

>  <Name> (434)
Isoferulic Acid

>  <Synonyms> (434)
Hesperetic acid, Hesperetate, Isoferulate

>  <Target> (434)
Others

>  <Form> (434)
free base

>  <CAS> (434)
537-73-5

>  <URL> (434)
http://www.selleckchem.com/products/isoferulic-acid.html

$$$$
S3777 Gentiopicroside.cdx
csChFnd80/03032216422D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  1  0  0  0
 19 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
 15 26  1  6  0  0  0
M  END
>  <Mol_ID> (435)
1910

>  <Formula> (435)
C16H20O9

>  <MolWeight> (435)
356.3246

>  <Cat> (435)
S3777

>  <Name> (435)
Gentiopicroside

>  <Synonyms> (435)
Gentiopicrin

>  <Target> (435)
CYP2A6,CYP2E1

>  <Form> (435)
free base

>  <CAS> (435)
20831-76-9

>  <URL> (435)
http://www.selleckchem.com/products/gentiopicroside.html

$$$$
S3783 Echinacoside.cdx
csChFnd80/03032216422D

 55 59  0  0  0  0  0  0  0  0999 V2000
    9.7655    7.3069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4955    6.1066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4383    8.5218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3657    7.3085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8638    6.1068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7941    4.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8689    8.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7397    9.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6719    8.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5767    7.3146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5623    4.8935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4954    3.6771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4391   10.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2671    8.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709    9.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9767    7.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8070    2.4312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9113    3.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7314   12.1724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5697    9.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6781    8.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4788    1.2519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4070    2.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6101    2.4449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3857   13.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3366   12.1269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1686    9.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0781    8.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9140    1.2133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7774    0.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0101    2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6632   14.5702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6199   13.3015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6351   10.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783    8.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904   10.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7795    9.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2790   14.5334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3646   15.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2201   13.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    8.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639   10.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1807    9.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1055   10.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5804   15.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617   17.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    7.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8912   10.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7824   12.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1782   12.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2912   10.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8796   13.3704    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  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
 12  6  1  6  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 19 13  1  1  0  0  0
 14 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  1  0  0  0
 24 31  1  1  0  0  0
 24 29  1  0  0  0  0
 25 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  6  0  0  0
 27 35  1  0  0  0  0
 27 36  2  0  0  0  0
 28 37  1  0  0  0  0
 29 38  1  6  0  0  0
 32 39  1  0  0  0  0
 32 40  1  1  0  0  0
 33 41  1  1  0  0  0
 33 39  1  0  0  0  0
 35 42  2  0  0  0  0
 36 43  1  0  0  0  0
 37 44  2  0  0  0  0
 37 45  1  0  0  0  0
 39 46  1  6  0  0  0
 40 47  1  0  0  0  0
 42 48  1  0  0  0  0
 42 49  1  0  0  0  0
 43 48  2  0  0  0  0
 44 50  1  0  0  0  0
 45 51  2  0  0  0  0
 48 52  1  0  0  0  0
 50 53  2  0  0  0  0
 50 54  1  0  0  0  0
 51 53  1  0  0  0  0
 53 55  1  0  0  0  0
M  END
>  <Mol_ID> (436)
1912

>  <Formula> (436)
C35H46O20

>  <MolWeight> (436)
786.72774

>  <Cat> (436)
S3783

>  <Name> (436)
Echinacoside

>  <Synonyms> (436)
N/A

>  <Target> (436)
Others

>  <Form> (436)
free base

>  <CAS> (436)
82854-37-3

>  <URL> (436)
http://www.selleckchem.com/products/echinacoside.html

$$$$
S3784 Obacunone.cdx
csChFnd80/03032216422D

 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
    6.9215    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    6.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    3.4920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7113    5.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    1.3826    0.0000 C   0  0  0  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
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M  END
>  <Mol_ID> (437)
1913

>  <Formula> (437)
C26H30O7

>  <MolWeight> (437)
454.5122

>  <Cat> (437)
S3784

>  <Name> (437)
Obacunone

>  <Synonyms> (437)
N/A

>  <Target> (437)
Nrf2,Aromatase

>  <Form> (437)
free base

>  <CAS> (437)
751-03-1

>  <URL> (437)
http://www.selleckchem.com/products/obacunone.html

$$$$
S3787 Picroside I.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (438)
1915

>  <Formula> (438)
C24H28O11

>  <MolWeight> (438)
492.47252

>  <Cat> (438)
S3787

>  <Name> (438)
Picroside I

>  <Synonyms> (438)
6'-Cinnamoylcatalpol

>  <Target> (438)
Antifection

>  <Form> (438)
free base

>  <CAS> (438)
27409-30-9

>  <URL> (438)
http://www.selleckchem.com/products/picroside-i.html

$$$$
S3780 Secoisolariciresinol diglucoside.cdx
csChFnd80/03032216422D

 48 51  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (439)
1916

>  <Formula> (439)
C32H46O16

>  <MolWeight> (439)
686.69804

>  <Cat> (439)
S3780

>  <Name> (439)
Secoisolariciresinol diglucoside

>  <Synonyms> (439)
N/A

>  <Target> (439)
Others

>  <Form> (439)
free base

>  <CAS> (439)
148244-82-0

>  <URL> (439)
http://www.selleckchem.com/products/secoisolariciresinol-diglucoside.html

$$$$
S3932 Astilbin.cdx
csChFnd80/03032216422D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (440)
1922

>  <Formula> (440)
C21H22O11

>  <MolWeight> (440)
450.39278

>  <Cat> (440)
S3932

>  <Name> (440)
Astilbin

>  <Synonyms> (440)
Isoastilbin, Neoastilbin, Neoisoastilbin, Taxifolin 3-O-rhamnoside, Taxifolin 3-rhamnoside

>  <Target> (440)
Immunology & Inflammation related

>  <Form> (440)
free base

>  <CAS> (440)
29838-67-3

>  <URL> (440)
http://www.selleckchem.com/products/astilbin.html

$$$$
S3933 10-deacetyl-paclitaxel,10-DAT.cdx
csChFnd80/03032216422D

 61 67  0  0  0  0  0  0  0  0999 V2000
   16.6230    5.4612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7876    6.5983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0308    5.6314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8706    4.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8806    4.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4572    6.0801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3291    7.8902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3480    4.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5879    6.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7545    3.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1807    6.7916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3643    4.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7291    8.0447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8030    9.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9402    9.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1393    3.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2517    1.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7807    6.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1366    5.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2862    9.3522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7778   10.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8828    8.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7898    7.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0692    8.0061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0339    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8968    4.9894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1015   11.0693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7807    9.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6844    8.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8348    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2483    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0692   10.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4699    8.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8194    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2483    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557    8.0061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4699   10.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0339    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412    8.6946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2557    6.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412   10.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    8.0061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267   10.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557   10.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278    8.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267   12.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557   12.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    8.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278   10.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412   12.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    8.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    6.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    5.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3700    5.2523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3923    5.3297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 60  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 61  1  6  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  1  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  1  0  0  0
 12 21  1  0  0  0  0
 13 22  1  1  0  0  0
 14 23  1  0  0  0  0
 14 24  2  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 21 29  1  0  0  0  0
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 25 32  2  0  0  0  0
 28 33  1  6  0  0  0
 28 32  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  2  0  0  0  0
 38 42  1  0  0  0  0
 39 42  2  0  0  0  0
 40 43  1  0  0  0  0
 40 44  1  6  0  0  0
 43 45  1  0  0  0  0
 43 46  1  1  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 46 49  1  0  0  0  0
 47 50  1  0  0  0  0
 48 51  2  0  0  0  0
 49 52  1  0  0  0  0
 49 53  2  0  0  0  0
 50 54  2  0  0  0  0
 51 54  1  0  0  0  0
 52 55  2  0  0  0  0
 52 56  1  0  0  0  0
 55 57  1  0  0  0  0
 56 58  2  0  0  0  0
 57 59  2  0  0  0  0
 58 59  1  0  0  0  0
M  END
>  <Mol_ID> (441)
1923

>  <Formula> (441)
C45H49NO13

>  <MolWeight> (441)
811.86946

>  <Cat> (441)
S3933

>  <Name> (441)
10-deacetyl-paclitaxel

>  <Synonyms> (441)
10-DAT, Deacetyl Paclitaxel

>  <Target> (441)
Others

>  <Form> (441)
free base

>  <CAS> (441)
78432-77-6

>  <URL> (441)
http://www.selleckchem.com/products/10-deacetyl-paclitaxel.html

$$$$
S3755 Betaine.cdx
csChFnd80/03032216422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 N   0  3  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
    0.5124    2.6124    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
    1.9124    0.1876    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (442)
1925

>  <Formula> (442)
C5H11NO2

>  <MolWeight> (442)
117.14634

>  <Cat> (442)
S3755

>  <Name> (442)
Betaine

>  <Synonyms> (442)
trimethylglycine, glycine betaine, lycine, oxyneurine

>  <Target> (442)
Others

>  <Form> (442)
inner salt

>  <CAS> (442)
107-43-7

>  <URL> (442)
http://www.selleckchem.com/products/betaine.html

$$$$
S3837 Echinocystic acid.cdx
csChFnd80/03032216422D

 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
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    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
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    6.1059    2.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  1  0  0  0
  1  2  1  0  0  0  0
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  3 34  1  6  0  0  0
  4  9  1  0  0  0  0
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  5 11  2  0  0  0  0
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  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> (443)
1927

>  <Formula> (443)
C30H48O4

>  <MolWeight> (443)
472.69972

>  <Cat> (443)
S3837

>  <Name> (443)
Echinocystic acid

>  <Synonyms> (443)
N/A

>  <Target> (443)
Immunology & Inflammation

>  <Form> (443)
free base

>  <CAS> (443)
510-30-5

>  <URL> (443)
http://www.selleckchem.com/products/echinocystic-acid.html

$$$$
S3848 Hydroxytyrosol Acetate.cdx
csChFnd80/03032216422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (444)
1930

>  <Formula> (444)
C10H12O4

>  <MolWeight> (444)
196.19988

>  <Cat> (444)
S3848

>  <Name> (444)
Hydroxytyrosol Acetate

>  <Synonyms> (444)
HTy-Ac

>  <Target> (444)
Others

>  <Form> (444)
free base

>  <CAS> (444)
69039-02-7

>  <URL> (444)
http://www.selleckchem.com/products/hydroxytyrosol-acetate.html

$$$$
S3811 Ginsenoside Re.cdx
csChFnd80/03032216422D

 72 78  0  0  0  0  0  0  0  0999 V2000
    6.0656    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6408    3.4994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (445)
1937

>  <Formula> (445)
C48H82O18

>  <MolWeight> (445)
947.15388

>  <Cat> (445)
S3811

>  <Name> (445)
Ginsenoside Re

>  <Synonyms> (445)
 Panaxoside Re, Sanchinoside Re, Chikusetsusaponin Ivc

>  <Target> (445)
Others

>  <Form> (445)
free base

>  <CAS> (445)
52286-59-6

>  <URL> (445)
http://www.selleckchem.com/products/ginsenoside-re.html

$$$$
S3885 Pyrogallol.cdx
csChFnd80/03032216422D

  9  9  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (446)
1939

>  <Formula> (446)
C6H6O3

>  <MolWeight> (446)
126.11004

>  <Cat> (446)
S3885

>  <Name> (446)
Pyrogallol

>  <Synonyms> (446)
1,2,3-trihydroxybenzene

>  <Target> (446)
ROS

>  <Form> (446)
free base

>  <CAS> (446)
87-66-1

>  <URL> (446)
http://www.selleckchem.com/products/pyrogallol.html

$$$$
S3892 Isopsoralen.cdx
csChFnd80/03032216422D

 14 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (447)
1945

>  <Formula> (447)
C11H6O3

>  <MolWeight> (447)
186.16354

>  <Cat> (447)
S3892

>  <Name> (447)
Isopsoralen

>  <Synonyms> (447)
angelicin

>  <Target> (447)
Immunology & Inflammation related

>  <Form> (447)
free base

>  <CAS> (447)
523-50-2

>  <URL> (447)
http://www.selleckchem.com/products/isopsoralen.html

$$$$
S3874 Curcumenol.cdx
csChFnd80/03032216422D

 18 20  0  0  0  0  0  0  0  0999 V2000
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  1  4  1  0  0  0  0
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  2  7  1  0  0  0  0
  2 18  1  1  0  0  0
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  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
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M  END
>  <Mol_ID> (448)
1947

>  <Formula> (448)
C15H22O2

>  <MolWeight> (448)
234.33398

>  <Cat> (448)
S3874

>  <Name> (448)
Curcumenol

>  <Synonyms> (448)
N/A

>  <Target> (448)
NF-¦ÊB

>  <Form> (448)
free base

>  <CAS> (448)
19431-84-6

>  <URL> (448)
http://www.selleckchem.com/products/curcumenol.html

$$$$
S3877 Lysionotin.cdx
csChFnd80/03032216422D

 25 27  0  0  0  0  0  0  0  0999 V2000
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    9.6987    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1225    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  2  0  0  0  0
  9  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 14  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
 10  7  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 14 15  2  0  0  0  0
 19 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
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (449)
1949

>  <Formula> (449)
C18H16O7

>  <MolWeight> (449)
344.31544

>  <Cat> (449)
S3877

>  <Name> (449)
Lysionotin

>  <Synonyms> (449)
N/A

>  <Target> (449)
Immunology & Inflammation related

>  <Form> (449)
free base

>  <CAS> (449)
152743-19-6

>  <URL> (449)
http://www.selleckchem.com/products/lysionotin.html

$$$$
S3881 Scopoletin.cdx
csChFnd80/03032216422D

 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> (450)
1951

>  <Formula> (450)
C10H8O4

>  <MolWeight> (450)
192.16812

>  <Cat> (450)
S3881

>  <Name> (450)
Scopoletin

>  <Synonyms> (450)
Esculetin 6-methyl ether, Gelseminic acid, 6-Methylesculetin, Chrysatropic acid

>  <Target> (450)
Immunology & Inflammation related

>  <Form> (450)
free base

>  <CAS> (450)
92-61-5

>  <URL> (450)
http://www.selleckchem.com/products/scopoletin.html

$$$$
S3884 Jatrorrhizine.cdx
csChFnd80/03032216422D

 25 28  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (451)
1953

>  <Formula> (451)
C20H20NO4+

>  <MolWeight> (451)
338.3771

>  <Cat> (451)
S3884

>  <Name> (451)
Jatrorrhizine

>  <Synonyms> (451)
neprotin, Yatrorizine

>  <Target> (451)
AChE

>  <Form> (451)
free base

>  <CAS> (451)
3621-38-3

>  <URL> (451)
http://www.selleckchem.com/products/jatrorrhizine.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/03032216422D

 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> (452)
1957

>  <Formula> (452)
C24H26O6

>  <MolWeight> (452)
410.45964

>  <Cat> (452)
S3804

>  <Name> (452)
Alpha-Mangostin

>  <Synonyms> (452)
N/A

>  <Target> (452)
Others

>  <Form> (452)
free base

>  <CAS> (452)
1551491

>  <URL> (452)
http://www.selleckchem.com/products/alpha-mangostin.html

$$$$
S3808 Mangiferin.cdx
csChFnd80/03032216422D

 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> (453)
1959

>  <Formula> (453)
C19H18O11

>  <MolWeight> (453)
422.33962

>  <Cat> (453)
S3808

>  <Name> (453)
Mangiferin

>  <Synonyms> (453)
Alpizarin, Chinomin, Hedysarid

>  <Target> (453)
Others

>  <Form> (453)
free base

>  <CAS> (453)
4773-96-0

>  <URL> (453)
http://www.selleckchem.com/products/mangiferin.html

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/03032216422D

 58 65  0  0  0  0  0  0  0  0999 V2000
    9.6984    9.2105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4740    8.5036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9007    8.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4602    9.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984   10.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    7.0593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2549    9.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480    9.2364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9007    7.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090   11.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7465    6.3343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2584    6.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158    8.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480   10.6287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4779    8.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6659    7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7465    4.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0509    7.0503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1859    5.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9584    5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4140   11.1992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9684   12.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3011    9.9945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9715    4.2274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8384    6.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6264   11.8992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7011    9.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9756    2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2132    4.9492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6317    7.0470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9079   12.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7459   13.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2364   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2474    2.0903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4215    4.2517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    6.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6298    8.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9085   13.8162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5399   14.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4317    2.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2474    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6339    4.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    4.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    9.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0266   14.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6441    2.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0507    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    6.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1841   15.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1448   15.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8692   13.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9732    7.6164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    5.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   12.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2132    6.3492    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
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 55  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 56  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  1  0  0  0
 15 23  1  0  0  0  0
 24 17  1  1  0  0  0
 18 25  1  1  0  0  0
 21 26  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  6  0  0  0
 23 27  1  1  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 30 25  1  1  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  1  0  0  0
 35 42  1  1  0  0  0
 35 40  1  0  0  0  0
 36 43  1  0  0  0  0
 36 44  1  6  0  0  0
 37 45  1  0  0  0  0
 38 46  1  1  0  0  0
 38 39  1  0  0  0  0
 40 47  1  6  0  0  0
 41 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 50  1  1  0  0  0
 45 49  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 46 53  1  0  0  0  0
 49 54  1  6  0  0  0
 29 58  1  6  0  0  0
M  END
>  <Mol_ID> (454)
1965

>  <Formula> (454)
C41H68O14

>  <MolWeight> (454)
784.97022

>  <Cat> (454)
S3901

>  <Name> (454)
Astragaloside IV

>  <Synonyms> (454)
AST-IV, AS-IV

>  <Target> (454)
Others

>  <Form> (454)
free base

>  <CAS> (454)
84687-43-4

>  <URL> (454)
http://www.selleckchem.com/products/sastragaloside-iv.html

$$$$
S3778 Patchouli alcohol.cdx
csChFnd80/03032216422D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.8974    2.2469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7063    4.1351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2171    1.6063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2324    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400    3.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368    4.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    4.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    0.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    2.5051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8667    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647    1.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3043    3.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101    4.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822    2.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    1.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  1  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  1  0  0  0
  1 17  1  6  0  0  0
  3 18  1  6  0  0  0
M  END
>  <Mol_ID> (455)
1966

>  <Formula> (455)
C15H26O

>  <MolWeight> (455)
222.36634

>  <Cat> (455)
S3778

>  <Name> (455)
Patchouli alcohol

>  <Synonyms> (455)
(-)-Patchouli Alcohol, Patchoulol, Patchouli camphor

>  <Target> (455)
Immunology & Inflammation related

>  <Form> (455)
free base

>  <CAS> (455)
5986-55-0

>  <URL> (455)
http://www.selleckchem.com/products/patchouli-alcohol.html

$$$$
S3781 Ginkgolide C.cdx
csChFnd80/03032216422D

 32 37  0  0  0  0  0  0  0  0999 V2000
    6.0576    3.5342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2155    4.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    3.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    5.6360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6325    4.9289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6263    3.5288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8359    2.8234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0574    4.9185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2654    5.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683    4.8968    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4490    3.5006    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8595    3.4670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8789    4.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795    5.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.1356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4354    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2162    1.4191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7242    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7242    3.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    7.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    6.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6128    2.1356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    5.5434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    1.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8357    2.4633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6422    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849    4.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2050    0.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6306    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6277    0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0379    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
 11  1  1  0  0  0  0
  1  7  1  6  0  0  0
  1 15  1  0  0  0  0
  4  2  1  0  0  0  0
  2 23  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  4 20  1  1  0  0  0
  5  4  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  1  0  0  0
  5  6  1  0  0  0  0
  6 22  1  1  0  0  0
  6  7  1  0  0  0  0
  7 25  1  1  0  0  0
  8 18  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14 10  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 26  1  6  0  0  0
 12 13  1  0  0  0  0
 13 24  2  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  1  0  0  0
 16 17  1  0  0  0  0
 16 27  1  6  0  0  0
 17 29  1  6  0  0  0
 18 19  1  0  0  0  0
 18 28  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (456)
1967

>  <Formula> (456)
C20H24O11

>  <MolWeight> (456)
440.39796

>  <Cat> (456)
S3781

>  <Name> (456)
Ginkgolide C

>  <Synonyms> (456)
BN-52022

>  <Target> (456)
Others

>  <Form> (456)
free base

>  <CAS> (456)
15291-76-6

>  <URL> (456)
http://www.selleckchem.com/products/ginkgolide-c.html

$$$$
S3790 Methyl gallate.cdx
csChFnd80/03032216422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (457)
1969

>  <Formula> (457)
C8H8O5

>  <MolWeight> (457)
184.14612

>  <Cat> (457)
S3790

>  <Name> (457)
Methyl gallate

>  <Synonyms> (457)
Methylgallate, Gallic acid methyl ester, Gallicin

>  <Target> (457)
Immunology & Inflammation related

>  <Form> (457)
free base

>  <CAS> (457)
99-24-1

>  <URL> (457)
http://www.selleckchem.com/products/methyl-gallate.html

$$$$
S3794 Palmitic acid.cdx
csChFnd80/03032216422D

 18 17  0  0  0  0  0  0  0  0999 V2000
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (458)
1971

>  <Formula> (458)
C16H32O2

>  <MolWeight> (458)
256.42408

>  <Cat> (458)
S3794

>  <Name> (458)
Palmitic acid

>  <Synonyms> (458)
hexadecanoic acid, Cetylic acid

>  <Target> (458)
Others

>  <Form> (458)
free base

>  <CAS> (458)
21096

>  <URL> (458)
http://www.selleckchem.com/products/palmitic-acid.html

$$$$
S3799 Gentisic acid.cdx
csChFnd80/03032216422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (459)
1975

>  <Formula> (459)
C7H6O4

>  <MolWeight> (459)
154.12014

>  <Cat> (459)
S3799

>  <Name> (459)
Gentisic acid

>  <Synonyms> (459)
 DHB; 2,5-dihydroxybenzoic acid; 5-Hydroxysalicylic acid; Gentianic acid; Carboxyhydroquinone

>  <Target> (459)
Immunology & Inflammation related

>  <Form> (459)
free base

>  <CAS> (459)
490-79-9

>  <URL> (459)
http://www.selleckchem.com/products/gentisic-acid.html

$$$$
S3931 Ginsenoside Rd.cdx
csChFnd80/03032216422D

 69 75  0  0  0  0  0  0  0  0999 V2000
   13.4161    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1667    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4161    9.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    6.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923    8.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    6.2925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9275    8.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    9.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923   10.6190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8733    9.8628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2069    8.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    7.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4161    5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9275    5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    7.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923   11.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2069   10.3669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0472    9.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    6.2925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5156    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6164   11.6691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2819    6.3058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6796   13.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9818   11.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3984   12.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    5.6032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2819    7.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8896   13.7749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9793   10.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    4.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    6.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0598    8.4162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0995   13.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8896   15.1720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2815   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515    3.5016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8490    7.7050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6349    5.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3095   13.7749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0995   15.8706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6796   15.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2792   10.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    4.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515    2.1016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6313    8.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402   10.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3095   15.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5194   13.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0995   17.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6758   10.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9010    9.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    3.5013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6389    1.4015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0649    1.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5194   15.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7294   13.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.1009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2142    4.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    1.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4161    7.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    4.9484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733   11.3015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 67  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 68  1  6  0  0  0
  9 17  1  0  0  0  0
 11 18  1  1  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 69  1  1  0  0  0
 13 20  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 22  1  0  0  0  0
 19 25  1  0  0  0  0
 19 20  1  1  0  0  0
 26 21  1  1  0  0  0
 25 27  1  1  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 32 27  1  1  0  0  0
 28 33  1  0  0  0  0
 30 34  1  6  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 40 34  1  1  0  0  0
 35 41  1  0  0  0  0
 35 42  1  1  0  0  0
 36 43  1  1  0  0  0
 36 41  1  0  0  0  0
 37 44  1  0  0  0  0
 38 45  1  0  0  0  0
 38 46  1  6  0  0  0
 39 47  2  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  0  0  0  0
 41 50  1  6  0  0  0
 43 51  1  0  0  0  0
 44 52  1  0  0  0  0
 44 53  1  1  0  0  0
 45 54  1  1  0  0  0
 45 52  1  0  0  0  0
 47 55  1  0  0  0  0
 47 56  1  0  0  0  0
 48 57  1  0  0  0  0
 49 58  1  0  0  0  0
 49 59  1  6  0  0  0
 52 60  1  6  0  0  0
 53 61  1  0  0  0  0
 57 62  1  0  0  0  0
 57 63  1  1  0  0  0
 58 64  1  1  0  0  0
 58 62  1  0  0  0  0
 62 65  1  6  0  0  0
 63 66  1  0  0  0  0
 22 21  1  1  0  0  0
M  END
>  <Mol_ID> (460)
1978

>  <Formula> (460)
C48H82O18

>  <MolWeight> (460)
947.15388

>  <Cat> (460)
S3931

>  <Name> (460)
Ginsenoside Rd

>  <Synonyms> (460)
Panaxoside Rd, Sanchinoside Rd

>  <Target> (460)
Others

>  <Form> (460)
free base

>  <CAS> (460)
52705-93-8

>  <URL> (460)
http://www.selleckchem.com/products/ginsenoside-rd.html

$$$$
S3765 Picroside II.cdx
csChFnd80/03032216422D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.4409    5.8897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2212    7.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0611    6.2926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8450    5.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992    4.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    8.1650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0601    7.6958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8484    5.5912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2705    3.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7435    9.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    6.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931    9.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    7.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    3.4960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0934    8.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4244   11.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    4.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.0847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4342    9.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7564    7.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4198    1.3893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8409    1.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4377    8.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7665    6.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0012    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1114    6.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7874    8.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    5.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1165    5.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1142   10.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286    4.9051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821    9.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  4  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  6  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 16 12  1  1  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 24 30  1  1  0  0  0
 24 28  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 31  2  0  0  0  0
 28 33  1  6  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
  3 37  1  6  0  0  0
  7 38  1  6  0  0  0
M  END
>  <Mol_ID> (461)
1979

>  <Formula> (461)
C23H28O13

>  <MolWeight> (461)
512.46062

>  <Cat> (461)
S3765

>  <Name> (461)
Picroside II

>  <Synonyms> (461)
6-Vanilloylcatalpol, Vanilloyl catalpol

>  <Target> (461)
Immunology & Inflammation related

>  <Form> (461)
free base

>  <CAS> (461)
39012-20-9

>  <URL> (461)
http://www.selleckchem.com/products/picroside-ii.html

$$$$
S3926 Forsythin.cdx
csChFnd80/03032216422D

 40 44  0  0  0  0  0  0  0  0999 V2000
    8.2797    4.3286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3422    5.3682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5584    4.8989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5807    3.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    4.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0413    6.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7713    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (462)
1982

>  <Formula> (462)
C27H34O11

>  <MolWeight> (462)
534.55226

>  <Cat> (462)
S3926

>  <Name> (462)
Forsythin

>  <Synonyms> (462)
Phillyrin

>  <Target> (462)
Others

>  <Form> (462)
free base

>  <CAS> (462)
487-41-2

>  <URL> (462)
http://www.selleckchem.com/products/forsythin.html

$$$$
INCB28060.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (463)
1988

>  <Formula> (463)
C23H17FN6O

>  <MolWeight> (463)
412.4190832

>  <Cat> (463)
S2788

>  <Name> (463)
Capmatinib (INCB28060)

>  <Synonyms> (463)
N/A

>  <Target> (463)
c-Met 

>  <Form> (463)
Free Base

>  <CAS> (463)
1029712-80-8

>  <URL> (463)
http://www.selleckchem.com/products/incb28060.html

$$$$
LY364947.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (464)
1991

>  <Formula> (464)
C17H12N4

>  <MolWeight> (464)
272.30398

>  <Cat> (464)
S2805

>  <Name> (464)
LY364947

>  <Synonyms> (464)
N/A

>  <Target> (464)
TGF-beta/Smad

>  <Form> (464)
Free Base

>  <CAS> (464)
396129-53-6

>  <URL> (464)
http://www.selleckchem.com/products/ly364947.html

$$$$
Torin 1.cdx
csChFnd80/03032216422D

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 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
 39 42  1  0  0  0  0
 29 36  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
>  <Mol_ID> (465)
1993

>  <Formula> (465)
C35H28F3N5O2

>  <MolWeight> (465)
607.6243296

>  <Cat> (465)
S2827

>  <Name> (465)
Torin 1

>  <Synonyms> (465)
N/A 

>  <Target> (465)
mTOR

>  <Form> (465)
Free Base

>  <CAS> (465)
1222998-36-8

>  <URL> (465)
http://www.selleckchem.com/products/torin-1.html

$$$$
L-Arginine hydrochloride.cdx
csChFnd80/03032216422D

 13 11  0  0  0  0  0  0  0  0999 V2000
    8.4871    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.7342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (466)
1995

>  <Formula> (466)
C6H15ClN4O2

>  <MolWeight> (466)
210.6619

>  <Cat> (466)
S3174

>  <Name> (466)
L-Arginine HCl

>  <Synonyms> (466)
N/A 

>  <Target> (466)
NOS

>  <Form> (466)
HCl

>  <CAS> (466)
1119-34-2

>  <URL> (466)
http://www.selleckchem.com/products/l-Arginine-hydrochloride.html

$$$$
TG 100713.cdx
csChFnd80/03032216422D

 19 21  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   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
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7 16  2  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
  8 18  1  0  0  0  0
  3 13  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
>  <Mol_ID> (467)
1998

>  <Formula> (467)
C12H10N6O

>  <MolWeight> (467)
254.2474

>  <Cat> (467)
S2870

>  <Name> (467)
TG 100713

>  <Synonyms> (467)
N/A

>  <Target> (467)
PI3K

>  <Form> (467)
Free Base

>  <CAS> (467)
925705-73-3

>  <URL> (467)
http://www.selleckchem.com/products/tg-100713.html

$$$$
KY02111.cdx
csChFnd80/03032216422D

 25 27  0  0  0  0  0  0  0  0999 V2000
   11.7779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2028    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2028    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4152    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6277    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4152    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6277    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368    2.2306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  1  9  1  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  0  0  0  0
 14 15  1  0  0  0  0
  3 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  2  0  0  0  0
 19 21  2  0  0  0  0
 23 25  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
>  <Mol_ID> (468)
2001

>  <Formula> (468)
C18H17ClN2O3S

>  <MolWeight> (468)
376.85718

>  <Cat> (468)
S7096

>  <Name> (468)
KY02111

>  <Synonyms> (468)
N/A

>  <Target> (468)
Wnt/beta-catenin

>  <Form> (468)
Free Base

>  <CAS> (468)
1118807-13-8

>  <URL> (468)
https://www.selleckchem.com/products/ky02111.html

$$$$
IPA-3.cdx
csChFnd80/03032216422D

 24 27  0  0  0  0  0  0  0  0999 V2000
    6.0623    2.1001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4873    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8001    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
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
  3 12  2  0  0  0  0
  7 12  1  0  0  0  0
  4 13  1  0  0  0  0
  1  3  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 14 23  2  0  0  0  0
 18 23  1  0  0  0  0
 15 24  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (469)
2002

>  <Formula> (469)
C20H14O2S2

>  <MolWeight> (469)
350.45396

>  <Cat> (469)
S7093

>  <Name> (469)
IPA-3

>  <Synonyms> (469)
N/A

>  <Target> (469)
PAK

>  <Form> (469)
Free Base

>  <CAS> (469)
42521-82-4

>  <URL> (469)
https://www.selleckchem.com/products/ipa-3.html

$$$$
PD168393.cdx
csChFnd80/03032216422D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8329    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.7976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (470)
2005

>  <Formula> (470)
C17H13BrN4O

>  <MolWeight> (470)
369.21532

>  <Cat> (470)
S7039

>  <Name> (470)
PD168393

>  <Synonyms> (470)
N/A

>  <Target> (470)
EGFR

>  <Form> (470)
Free Base

>  <CAS> (470)
194423-15-9

>  <URL> (470)
https://www.selleckchem.com/products/pd168393.html

$$$$
P505-15.cdx
csChFnd80/03032216422D

 30 32  0  0  0  0  0  0  0  0999 V2000
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    7.2746    8.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (471)
2007

>  <Formula> (471)
C19H24ClN9O

>  <MolWeight> (471)
429.90656

>  <Cat> (471)
S8032

>  <Name> (471)
PRT062607 (P505-15, PRT2607, BIIB057) HCl

>  <Synonyms> (471)
N/A

>  <Target> (471)
Syk

>  <Form> (471)
Hydrochloride

>  <CAS> (471)
1370261-97-4,1370261-96-3(free base)

>  <URL> (471)
https://www.selleckchem.com/products/prt062607-p505-15-hcl.html

$$$$
XL888.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (472)
2012

>  <Formula> (472)
C29H37N5O3

>  <MolWeight> (472)
503.63578

>  <Cat> (472)
S7122

>  <Name> (472)
XL888

>  <Synonyms> (472)
N/A

>  <Target> (472)
HSP (e.g. HSP90)

>  <Form> (472)
Free Base

>  <CAS> (472)
1149705-71-4

>  <URL> (472)
https://www.selleckchem.com/products/xl888.html

$$$$
CGK 733.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (473)
2015

>  <Formula> (473)
C23H18Cl3FN4O3S

>  <MolWeight> (473)
555.8364232

>  <Cat> (473)
S7136

>  <Name> (473)
CGK 733

>  <Synonyms> (473)
N/A

>  <Target> (473)
ATM/ATR

>  <Form> (473)
Free Base

>  <CAS> (473)
905973-89-9

>  <URL> (473)
http://www.selleckchem.com/products/cgk-733.html

$$$$
TCID.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (474)
2020

>  <Formula> (474)
C9H2Cl4O2

>  <MolWeight> (474)
283.92298

>  <Cat> (474)
S7140

>  <Name> (474)
TCID

>  <Synonyms> (474)
UCH-L3 Inhibitor

>  <Target> (474)
DUB

>  <Form> (474)
Free Base

>  <CAS> (474)
30675-13-9

>  <URL> (474)
http://www.selleckchem.com/products/tcid.html

$$$$
IU1.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (475)
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C18H21FN2O

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IU1

>  <Synonyms> (475)
N/A

>  <Target> (475)
Proteasome

>  <Form> (475)
Free Base

>  <CAS> (475)
314245-33-5

>  <URL> (475)
http://www.selleckchem.com/products/iu1.html

$$$$
CNX-2006.cdx
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>  <Mol_ID> (476)
2030

>  <Formula> (476)
C26H27F4N7O2

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>  <Cat> (476)
S7206

>  <Name> (476)
CNX-2006

>  <Synonyms> (476)
N/A

>  <Target> (476)
EGFR

>  <Form> (476)
Free Base

>  <CAS> (476)
1375465-09-0

>  <URL> (476)
http://www.selleckchem.com/products/cnx-2006.html

$$$$
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M  END
>  <Mol_ID> (477)
2031

>  <Formula> (477)
C31H35F3N6O7S2

>  <MolWeight> (477)
724.7708096

>  <Cat> (477)
S7194

>  <Name> (477)
GZD824 Dimesylate 

>  <Synonyms> (477)
N/A

>  <Target> (477)
Bcr-Abl

>  <Form> (477)
Mesylate

>  <CAS> (477)
1421783-64-3

>  <URL> (477)
http://www.selleckchem.com/products/gzd824.html

$$$$
LDN-57444.cdx
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>  <Mol_ID> (478)
2032

>  <Formula> (478)
C17H11Cl3N2O3

>  <MolWeight> (478)
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>  <Cat> (478)
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>  <Name> (478)
LDN-57444

>  <Synonyms> (478)
N/A

>  <Target> (478)
Proteasome

>  <Form> (478)
Free Base

>  <CAS> (478)
668467-91-2

>  <URL> (478)
http://www.selleckchem.com/products/ldn-57444.html

$$$$
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M  END
>  <Mol_ID> (479)
2033

>  <Formula> (479)
C16H14N4O2S

>  <MolWeight> (479)
326.37296

>  <Cat> (479)
S7195

>  <Name> (479)
RKI-1447

>  <Synonyms> (479)
N/A

>  <Target> (479)
ROCK

>  <Form> (479)
Free Base

>  <CAS> (479)
1342278-01-6

>  <URL> (479)
http://www.selleckchem.com/products/rki-1447.html

$$$$
AGI5198.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (480)
2034

>  <Formula> (480)
C27H31FN4O2

>  <MolWeight> (480)
462.5590432

>  <Cat> (480)
S7185

>  <Name> (480)
AGI-5198

>  <Synonyms> (480)
IDH-C35

>  <Target> (480)
Dehydrogenase

>  <Form> (480)
Free Base

>  <CAS> (480)
1355326-35-0

>  <URL> (480)
http://www.selleckchem.com/products/agi-5198.html

$$$$
P005091(P5091) .cdx
csChFnd80/03032216422D

 20 21  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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M  END
>  <Mol_ID> (481)
2036

>  <Formula> (481)
C12H7Cl2NO3S2

>  <MolWeight> (481)
348.22488

>  <Cat> (481)
S7132

>  <Name> (481)
P5091 (P005091)

>  <Synonyms> (481)
N/A

>  <Target> (481)
DUB

>  <Form> (481)
Free Base

>  <CAS> (481)
882257-11-6

>  <URL> (481)
http://www.selleckchem.com/products/p5091-p005091.html

$$$$
S3982 Batyl alcohol.cdx
csChFnd80/03032216422D

 24 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (482)
2038

>  <Formula> (482)
C21H44O3

>  <MolWeight> (482)
344.57226

>  <Cat> (482)
S3982

>  <Name> (482)
Batyl alcohol

>  <Synonyms> (482)
Batilol, Stearyl monoglyceride, 1-O-Octadecylglycerol, Batilolum

>  <Target> (482)
Immunology & Inflammation related

>  <Form> (482)
free base

>  <CAS> (482)
544-62-7

>  <URL> (482)
http://www.selleckchem.com/products/batyl-alcohol.html

$$$$
S3872 Guaiacol.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (483)
2039

>  <Formula> (483)
C7H8O2

>  <MolWeight> (483)
124.13722

>  <Cat> (483)
S3872

>  <Name> (483)
Guaiacol

>  <Synonyms> (483)
o-methoxyphenol, 2-hydroxyanisole, O-methylcatechol

>  <Target> (483)
Others

>  <Form> (483)
free base

>  <CAS> (483)
32994

>  <URL> (483)
http://www.selleckchem.com/products/guaiacol.html

$$$$
S3906 2,3,5,4-tetrahydroxyl diphenylethylene-2-o-glucoside.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (484)
2040

>  <Formula> (484)
C20H22O9

>  <MolWeight> (484)
406.38328

>  <Cat> (484)
S3906

>  <Name> (484)
Astragalus polyphenols

>  <Synonyms> (484)
N/A

>  <Target> (484)
Immunology & Inflammation related

>  <Form> (484)
free base

>  <CAS> (484)
82373-94-2

>  <URL> (484)
http://www.selleckchem.com/products/astragalus-polyphenols.html

$$$$
S3923 Ginsenoside Rg1.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (485)
2046

>  <Formula> (485)
C42H72O14

>  <MolWeight> (485)
801.01268

>  <Cat> (485)
S3923

>  <Name> (485)
Ginsenoside Rg1

>  <Synonyms> (485)
Ginsenoside A2, Panaxoside A, Panaxoside Rg1, Sanchinoside C1, Sanchinoside Rg1

>  <Target> (485)
Others

>  <Form> (485)
free base

>  <CAS> (485)
22427-39-0

>  <URL> (485)
http://www.selleckchem.com/products/ginsenoside-rg1.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/03032216422D

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 40 49  1  1  0  0  0
 41 50  1  1  0  0  0
 41 48  1  0  0  0  0
 43 51  1  0  0  0  0
 43 52  1  0  0  0  0
 44 53  1  0  0  0  0
 44 54  1  0  0  0  0
 45 55  1  6  0  0  0
 47 56  1  0  0  0  0
 48 57  1  6  0  0  0
 49 58  1  0  0  0  0
 53 59  1  0  0  0  0
 54 60  1  0  0  0  0
 54 61  1  6  0  0  0
 62 58  1  1  0  0  0
 59 63  1  0  0  0  0
 59 64  1  1  0  0  0
 60 65  1  1  0  0  0
 60 63  1  0  0  0  0
 62 66  1  0  0  0  0
 62 67  1  0  0  0  0
 63 68  1  6  0  0  0
 64 69  1  0  0  0  0
 66 70  1  0  0  0  0
 67 71  1  0  0  0  0
 67 72  1  6  0  0  0
 70 73  1  0  0  0  0
 70 74  1  1  0  0  0
 71 75  1  1  0  0  0
 71 73  1  0  0  0  0
 73 76  1  6  0  0  0
 74 77  1  0  0  0  0
M  END
>  <Mol_ID> (486)
2047

>  <Formula> (486)
C54H92O23

>  <MolWeight> (486)
1109.29448

>  <Cat> (486)
S3924

>  <Name> (486)
Ginsenoside Rb1

>  <Synonyms> (486)
Gypenoside ¢ó

>  <Target> (486)
Others

>  <Form> (486)
free base

>  <CAS> (486)
41753-43-9

>  <URL> (486)
http://www.selleckchem.com/products/ginsenoside-rb1.html

$$$$
4'-Demethylepipodophyllotoxin.cdx
csChFnd80/03032216422D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.5927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    7.6927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    8.3927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3356    5.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3356    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    9.0927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667    4.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9 14  1  6  0  0  0
  7 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 26  2  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  2  1  0  0  0  0
 10 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
>  <Mol_ID> (487)
2048

>  <Formula> (487)
C21H20O8

>  <MolWeight> (487)
400.3787

>  <Cat> (487)
S2254

>  <Name> (487)
4'-Demethylepipodophyllotoxin

>  <Synonyms> (487)
DMEP

>  <Target> (487)
Microtubule Associated

>  <Form> (487)
free base

>  <CAS> (487)
6559-91-7

>  <URL> (487)
http://www.selleckchem.com/products/4-Demethylepipodophyllotoxin.html

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/03032216422D

 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> (488)
2055

>  <Formula> (488)
C8H8O4

>  <MolWeight> (488)
168.14672

>  <Cat> (488)
S3869

>  <Name> (488)
Methyl protocatechuate

>  <Synonyms> (488)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester

>  <Target> (488)
Others

>  <Form> (488)
free base

>  <CAS> (488)
2150-43-8

>  <URL> (488)
http://www.selleckchem.com/products/methyl-protocatechuate.html

$$$$
S3870 D-Pinitol.cdx
csChFnd80/03032216422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4229    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390    2.8002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4229    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    4.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8514    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0019    4.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  7 12  1  6  0  0  0
  7 10  1  0  0  0  0
 10 13  1  1  0  0  0
M  END
>  <Mol_ID> (489)
2056

>  <Formula> (489)
C7H14O6

>  <MolWeight> (489)
194.18246

>  <Cat> (489)
S3870

>  <Name> (489)
D-Pinitol

>  <Synonyms> (489)
Methylinositol, Pinitol, 3-O-Methyl-D-chiro-inositol, D-(+)-Pinitol, Inzitol

>  <Target> (489)
Others

>  <Form> (489)
free base

>  <CAS> (489)
10284-63-6

>  <URL> (489)
http://www.selleckchem.com/products/d-pinitol.html

$$$$
S3899 Hederagenin.cdx
csChFnd80/03032216422D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2610    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2610    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    4.3763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765    3.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    7.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0731    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0731    2.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    6.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    4.3763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8698    2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8762    5.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    2.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4272    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    5.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8453    4.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1771    6.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9889   10.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4031   10.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    2.2730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2239    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    2.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7277    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5004    5.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    3.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    1.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 35  1  1  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 36  1  6  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  1  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 23  1  0  0  0  0
 20 28  1  0  0  0  0
 20 37  1  6  0  0  0
 21 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  6  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (490)
2071

>  <Formula> (490)
C30H48O4

>  <MolWeight> (490)
472.69972

>  <Cat> (490)
S3899

>  <Name> (490)
Hederagenin

>  <Synonyms> (490)
Caulosapogenin, Hederagenol, Hederagenic acid, Astrantiagenin E

>  <Target> (490)
Others

>  <Form> (490)
free base

>  <CAS> (490)
465-99-6

>  <URL> (490)
http://www.selleckchem.com/products/hederagenin.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/03032216422D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.3124    5.1121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5002    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1010    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3124    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    4.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    3.0031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8896    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    5.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    7.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    6.4922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3124    2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    2.3013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6782    4.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    7.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3500    7.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    1.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    3.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  1  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  6  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
  1 25  1  1  0  0  0
M  END
>  <Mol_ID> (491)
2076

>  <Formula> (491)
C20H30O3

>  <MolWeight> (491)
318.4504

>  <Cat> (491)
S3905

>  <Name> (491)
Iso-Steviol

>  <Synonyms> (491)
N/A

>  <Target> (491)
Others

>  <Form> (491)
free base

>  <CAS> (491)
27975-19-5

>  <URL> (491)
http://www.selleckchem.com/products/iso-steviol.html

$$$$
S3816 Dehydroevodiamine.cdx
csChFnd80/03032216422D

 23 27  0  0  0  0  0  0  0  0999 V2000
    8.8273    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    1.3845    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.4116    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    3.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    3.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0273    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9273    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8273    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (492)
2079

>  <Formula> (492)
C19H15N3O

>  <MolWeight> (492)
301.3419

>  <Cat> (492)
S3816

>  <Name> (492)
Dehydroevodiamine

>  <Synonyms> (492)
DHED

>  <Target> (492)
Others

>  <Form> (492)
inner salt

>  <CAS> (492)
67909-49-3

>  <URL> (492)
http://www.selleckchem.com/products/dehydroevodiamine.html

$$$$
S3818 Tectoridin.cdx
csChFnd80/03032216422D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.4232    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4232    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    1.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8441    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8441    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    5.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    5.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    1.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0610    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    4.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873    2.0471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0610    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2715    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    3.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705    1.3880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2715    6.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4947    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    4.1641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1853    2.0978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3261    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4947    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    3.4732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4338    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6928    6.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    4.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 16 13  1  1  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  6  0  0  0
 22 27  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  6  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (493)
2080

>  <Formula> (493)
C22H22O11

>  <MolWeight> (493)
462.40348

>  <Cat> (493)
S3818

>  <Name> (493)
Tectoridin

>  <Synonyms> (493)
Shekanin

>  <Target> (493)
Others

>  <Form> (493)
free base

>  <CAS> (493)
611-40-5

>  <URL> (493)
http://www.selleckchem.com/products/tectoridin.html

$$$$
S4789 5-Acetylsalicylic acid.cdx
csChFnd80/03032216422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4273    4.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    3.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    5.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    6.2824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    6.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    1.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    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
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (494)
2081

>  <Formula> (494)
C9H8O4

>  <MolWeight> (494)
180.15742

>  <Cat> (494)
S4789

>  <Name> (494)
5-Acetylsalicylic acid

>  <Synonyms> (494)
5-acetyl-2-hydroxybenzoic acid, Mesalamine, Mesalazine

>  <Target> (494)
Immunology & Inflammation related

>  <Form> (494)
free base

>  <CAS> (494)
13110-96-8

>  <URL> (494)
http://www.selleckchem.com/products/5-acetylsalicylic-acid.html

$$$$
S4809 3-Indolepropionic acid.cdx
csChFnd80/03032216422D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4280    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    2.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    0.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7533    0.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508    4.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783    5.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466    5.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0376    6.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (495)
2085

>  <Formula> (495)
C11H11NO2

>  <MolWeight> (495)
189.21054

>  <Cat> (495)
S4809

>  <Name> (495)
3-Indolepropionic acid

>  <Synonyms> (495)
 indole-3-propionic acid, Indolepropionic acid

>  <Target> (495)
Others

>  <Form> (495)
free base

>  <CAS> (495)
830-96-6

>  <URL> (495)
http://www.selleckchem.com/products/3-indolepropionic-acid.html

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/03032216422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5490    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    4.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    5.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    6.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (496)
2095

>  <Formula> (496)
C10H12O2

>  <MolWeight> (496)
164.20108

>  <Cat> (496)
S4771

>  <Name> (496)
¦Â-thujaplicin

>  <Synonyms> (496)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (496)
Others

>  <Form> (496)
free base

>  <CAS> (496)
499-44-5

>  <URL> (496)
http://www.selleckchem.com/products/beta-thujaplicin.html

$$$$
S4805 Carboxine.cdx
csChFnd80/03032216422D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4383    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    2.0918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    2.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    0.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    4.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    4.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2906    2.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2893    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5026    0.7005    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
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (497)
2111

>  <Formula> (497)
C12H13NO2S

>  <MolWeight> (497)
235.30212

>  <Cat> (497)
S4805

>  <Name> (497)
Carboxine

>  <Synonyms> (497)
Carbathiin, Vitavax, Kisvax, Carboxin

>  <Target> (497)
Others

>  <Form> (497)
free base

>  <CAS> (497)
5234-68-4

>  <URL> (497)
http://www.selleckchem.com/products/carboxine.html

$$$$
S4763 4-Hydroxychalcone.cdx
csChFnd80/03032216422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.4996    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7138    1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5040    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9397    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7259    4.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9354    3.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    3.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    4.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (498)
2113

>  <Formula> (498)
C15H12O2

>  <MolWeight> (498)
224.25458

>  <Cat> (498)
S4763

>  <Name> (498)
4-Hydroxychalcone

>  <Synonyms> (498)
P-Cinnamoylphenol

>  <Target> (498)
Others

>  <Form> (498)
free base

>  <CAS> (498)
20426-12-4

>  <URL> (498)
http://www.selleckchem.com/products/4-hydroxychalcone.html

$$$$
S3967 Flavone.cdx
csChFnd80/03032216422D

 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> (499)
2122

>  <Formula> (499)
C15H10O2

>  <MolWeight> (499)
222.2387

>  <Cat> (499)
S3967

>  <Name> (499)
Flavone

>  <Synonyms> (499)
 2-Phenylchromone, 2-Phenyl-4-chromone, 2-Phenyl-4-benzopyron

>  <Target> (499)
Others

>  <Form> (499)
free base

>  <CAS> (499)
525-82-6

>  <URL> (499)
http://www.selleckchem.com/products/flavone.html

$$$$
S3975 Protocatechuic acid.cdx
csChFnd80/03032216422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6385    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    3.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    5.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (500)
2123

>  <Formula> (500)
C7H6O4

>  <MolWeight> (500)
154.12014

>  <Cat> (500)
S3975

>  <Name> (500)
Protocatechuic acid

>  <Synonyms> (500)
3,4-Dihydroxybenzoic acid, Protocatechuate

>  <Target> (500)
Others

>  <Form> (500)
free base

>  <CAS> (500)
99-50-3

>  <URL> (500)
http://www.selleckchem.com/products/protocatechuic-acid.html

$$$$
S3977 (-)-Borneol.cdx
csChFnd80/03032216422D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7041    1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.2429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7020    2.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.6063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3545    3.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    3.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960    3.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  6  0  0  0
  4 11  1  6  0  0  0
  2 12  1  1  0  0  0
M  END
>  <Mol_ID> (501)
2125

>  <Formula> (501)
C10H18O

>  <MolWeight> (501)
154.24932

>  <Cat> (501)
S3977

>  <Name> (501)
(-)-Borneol

>  <Synonyms> (501)
L-Borneol

>  <Target> (501)
Others

>  <Form> (501)
free base

>  <CAS> (501)
464-45-9

>  <URL> (501)
http://www.selleckchem.com/products/l-borneol.html

$$$$
S3980 Pyridoxine.cdx
csChFnd80/03032216422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6436    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0317    2.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    4.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
>  <Mol_ID> (502)
2127

>  <Formula> (502)
C8H11NO3

>  <MolWeight> (502)
169.17784

>  <Cat> (502)
S3980

>  <Name> (502)
Pyridoxine

>  <Synonyms> (502)
Pyridoxol, Vitamin B6, Gravidox

>  <Target> (502)
Others

>  <Form> (502)
free base

>  <CAS> (502)
65-23-6

>  <URL> (502)
http://www.selleckchem.com/products/pyridoxine.html

$$$$
S3993 Ethyl Vanillate.cdx
csChFnd80/03032216422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    4.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631    4.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    6.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    2.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2733    4.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    4.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (503)
2140

>  <Formula> (503)
C10H12O4

>  <MolWeight> (503)
196.19988

>  <Cat> (503)
S3993

>  <Name> (503)
Ethyl Vanillate

>  <Synonyms> (503)
Bourbonal, Ethylprotal

>  <Target> (503)
Others

>  <Form> (503)
free base

>  <CAS> (503)
617-05-0

>  <URL> (503)
http://www.selleckchem.com/products/ethylvanillate.html

$$$$
S3996 Thioctic acid.cdx
csChFnd80/03032216422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.2085    1.6794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9567    2.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    0.2839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206    2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374    1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472    2.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0605    1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    2.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4839    1.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    3.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (504)
2143

>  <Formula> (504)
C8H14O2S2

>  <MolWeight> (504)
206.32556

>  <Cat> (504)
S3996

>  <Name> (504)
Thioctic acid

>  <Synonyms> (504)
DL-¦Á-Lipoic Acid

>  <Target> (504)
Others

>  <Form> (504)
free base

>  <CAS> (504)
1077-28-7

>  <URL> (504)
http://www.selleckchem.com/products/thioctic-acid.html

$$$$
S3997 Oxaceprol.cdx
csChFnd80/03032216422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.6218    2.9090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4980    2.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2046    4.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496    2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    2.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    4.2467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9939    3.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261    1.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    0.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3840    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  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  6  0  0  0
M  END
>  <Mol_ID> (505)
2144

>  <Formula> (505)
C7H11NO4

>  <MolWeight> (505)
173.16654

>  <Cat> (505)
S3997

>  <Name> (505)
Oxaceprol

>  <Synonyms> (505)
N-acetyl-L-hydroxyproline

>  <Target> (505)
Others

>  <Form> (505)
free base

>  <CAS> (505)
33996-33-7

>  <URL> (505)
http://www.selleckchem.com/products/oxaceprol.html

$$$$
S3998 Lipoic acid.cdx
csChFnd80/03032216422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    1.5306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0694    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4902    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  3 10  1  1  0  0  0
M  END
>  <Mol_ID> (506)
2145

>  <Formula> (506)
C8H14O2S2

>  <MolWeight> (506)
206.32556

>  <Cat> (506)
S3998

>  <Name> (506)
(+)-¦Á-Lipoic acid

>  <Synonyms> (506)
(R)-(+)-¦Á-Lipoic acid, ¦Á-Lipoic acid, Alpha-Lipoic acid

>  <Target> (506)
Others

>  <Form> (506)
free base

>  <CAS> (506)
1200-22-2

>  <URL> (506)
http://www.selleckchem.com/products/alpha-lipoic-acid.html

$$$$
S4990 TBHQ.cdx
csChFnd80/03032216422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8386    1.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261    1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1423    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    3.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    3.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    3.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (507)
2166

>  <Formula> (507)
C10H14O2

>  <MolWeight> (507)
166.21696

>  <Cat> (507)
S4990

>  <Name> (507)
TBHQ

>  <Synonyms> (507)
Tert-butylhydroquinone

>  <Target> (507)
Nrf2

>  <Form> (507)
free base

>  <CAS> (507)
1948-33-0

>  <URL> (507)
http://selleckchem.com/products/tbhq.html

$$$$
S3776 Sophoricoside.cdx
csChFnd80/03032216422D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6274    2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    4.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    0.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2487    2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543    2.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2510    0.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6657    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    0.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    0.7203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3279    0.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0972    2.1350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5054    0.7321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3496    2.8089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8848    2.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5170    2.1165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7177    0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3496    4.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7294    2.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9350    0.7350    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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  1  0  0  0
 24 27  1  0  0  0  0
 24 28  1  6  0  0  0
 25 29  1  6  0  0  0
 25 27  1  0  0  0  0
 27 30  1  1  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (508)
2168

>  <Formula> (508)
C21H20O10

>  <MolWeight> (508)
432.3775

>  <Cat> (508)
S3776

>  <Name> (508)
Sophoricoside

>  <Synonyms> (508)
N/A

>  <Target> (508)
Immunology & Inflammation related

>  <CAS> (508)
152-95-4

>  <URL> (508)
http://selleckchem.com/products/sophoricoside.html

$$$$
S5006 Teprenone.cdx
csChFnd80/03032216422D

 24 23  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
M  END
>  <Mol_ID> (509)
2181

>  <Formula> (509)
C23H38O

>  <MolWeight> (509)
330.54722

>  <Cat> (509)
S5006

>  <Name> (509)
Teprenone

>  <Synonyms> (509)
geranylgeranylacetone, Tetraprenylacetone

>  <Target> (509)
Others

>  <CAS> (509)
6809-52-5

>  <URL> (509)
http://selleckchem.com/products/teprenone.html

$$$$
S4863 4-Hydroxyphenylacetic acid.cdx
csChFnd80/03032216422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6234    2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513    0.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317    2.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    2.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    2.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2595    2.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    0.6846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (510)
2188

>  <Formula> (510)
C8H8O3

>  <MolWeight> (510)
152.14732

>  <Cat> (510)
S4863

>  <Name> (510)
4-Hydroxyphenylacetic acid

>  <Synonyms> (510)
p-Hydroxyphenylacetic acid, parahydroxy phenylacetate

>  <Target> (510)
Others

>  <Form> (510)
free base

>  <CAS> (510)
156-38-7

>  <URL> (510)
http://selleckchem.com/products/4-hydroxyphenylacetic-acid.html

$$$$
S4953 Usnic acid.cdx
csChFnd80/03032216422D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0222    2.1098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6216    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6633    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    2.1163    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2721    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    5.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6395    4.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    0.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    6.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
M  END
>  <Mol_ID> (511)
2198

>  <Formula> (511)
C18H16O7

>  <MolWeight> (511)
344.31544

>  <Cat> (511)
S4953

>  <Name> (511)
Usnic acid

>  <Synonyms> (511)
Usniacin

>  <Target> (511)
Others

>  <Form> (511)
free base

>  <CAS> (511)
125-46-2

>  <URL> (511)
http://selleckchem.com/products/usnic-acid.html

$$$$
S4831 Piperonyl butoxide.cdx
csChFnd80/03032216422D

 24 25  0  0  0  0  0  0  0  0999 V2000
   16.9679    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9679    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7533    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (512)
2206

>  <Formula> (512)
C19H30O5

>  <MolWeight> (512)
338.4385

>  <Cat> (512)
S4831

>  <Name> (512)
Piperonyl butoxide

>  <Synonyms> (512)
Butacide, Ethanol butoxide, Pyrenone 606

>  <Target> (512)
Others

>  <CAS> (512)
18693

>  <URL> (512)
http://selleckchem.com/products/piperonyl-butoxide.html

$$$$
S4884 Trans-Zeatin.cdx
csChFnd80/03032216422D

 16 17  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (513)
2216

>  <Formula> (513)
C10H13N5O

>  <MolWeight> (513)
219.24312

>  <Cat> (513)
S4884

>  <Name> (513)
Trans-Zeatin

>  <Synonyms> (513)
(E)-Zeatin

>  <Target> (513)
Others

>  <CAS> (513)
1637-39-4

>  <URL> (513)
http://selleckchem.com/products/trans-zeatin.html

$$$$
S4938 Cedrol.cdx
csChFnd80/03032216422D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4888    2.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6422    1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (514)
2226

>  <Formula> (514)
C15H26O

>  <MolWeight> (514)
222.36634

>  <Cat> (514)
S4938

>  <Name> (514)
Cedrol

>  <Synonyms> (514)
N/A

>  <Target> (514)
P450 (e.g. CYP17)

>  <Form> (514)
free base

>  <CAS> (514)
77-53-2

>  <URL> (514)
http://selleckchem.com/products/cedrol.html

$$$$
S4959 Skatole.cdx
csChFnd80/03032216422D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4298    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0049    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  2  0  0  0  0
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  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (515)
2231

>  <Formula> (515)
C9H9N

>  <MolWeight> (515)
131.17446

>  <Cat> (515)
S4959

>  <Name> (515)
Skatole

>  <Synonyms> (515)
3-methylindole, Scatole

>  <Target> (515)
Anti-infection

>  <CAS> (515)
83-34-1

>  <URL> (515)
http://selleckchem.com/products/skatole.html

$$$$
S4966 4-Methylesculetin.cdx
csChFnd80/03032216422D

 14 15  0  0  0  0  0  0  0  0999 V2000
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    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (516)
2236

>  <Formula> (516)
C10H8O4

>  <MolWeight> (516)
192.16812

>  <Cat> (516)
S4966

>  <Name> (516)
4-Methylesculetin

>  <Synonyms> (516)
N/A

>  <Target> (516)
Immunology & Inflammation related

>  <Form> (516)
free base

>  <CAS> (516)
529-84-0

>  <URL> (516)
http://selleckchem.com/products/methylesculetin.html

$$$$
S4937 4'-Hydroxychalcone.cdx
csChFnd80/03032216422D

 17 18  0  0  0  0  0  0  0  0999 V2000
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  4  8  1  0  0  0  0
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 13 15  1  0  0  0  0
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 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (517)
2248

>  <Formula> (517)
C15H12O2

>  <MolWeight> (517)
224.25458

>  <Cat> (517)
S4937

>  <Name> (517)
4'-Hydroxychalcone

>  <Synonyms> (517)
P-Cinnamoylphenol

>  <Target> (517)
Others

>  <Form> (517)
free base

>  <CAS> (517)
2657-25-2

>  <URL> (517)
http://selleckchem.com/products/hydroxychalcone.html

$$$$
S3785 Notoginsenoside R1.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (518)
2256

>  <Formula> (518)
C47H80O18

>  <MolWeight> (518)
933.1273

>  <Cat> (518)
S3785

>  <Name> (518)
Notoginsenoside R1

>  <Synonyms> (518)
Sanchinoside R1

>  <Target> (518)
Others

>  <Form> (518)
free base

>  <CAS> (518)
80418-24-2

>  <URL> (518)
http://selleckchem.com/products/notoginsenoside-r1.html

$$$$
S3969 Veratric acid.cdx
csChFnd80/03032216422D

 13 13  0  0  0  0  0  0  0  0999 V2000
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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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M  END
>  <Mol_ID> (519)
2259

>  <Formula> (519)
C9H10O4

>  <MolWeight> (519)
182.1733

>  <Cat> (519)
S3969

>  <Name> (519)
Veratric acid

>  <Synonyms> (519)
3,4-Dimethoxybenzoic acid

>  <Target> (519)
Immunology & Inflammation related

>  <Form> (519)
free base

>  <CAS> (519)
34152

>  <URL> (519)
http://selleckchem.com/products/veratric-acid.html

$$$$
S3970 Vindoline.cdx
csChFnd80/03032216422D

 35 39  0  0  0  0  0  0  0  0999 V2000
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    5.8131    3.8164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 27 30  1  0  0  0  0
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 28 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (520)
2260

>  <Formula> (520)
C25H32N2O6

>  <MolWeight> (520)
456.53138

>  <Cat> (520)
S3970

>  <Name> (520)
Vindoline

>  <Synonyms> (520)
N/A

>  <Target> (520)
Microtubule Associated

>  <Form> (520)
free base

>  <CAS> (520)
2182-14-1

>  <URL> (520)
http://selleckchem.com/products/vindoline.html

$$$$
GW 5074.cdx
csChFnd80/03032216422D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  2  7  1  0  0  0  0
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  6 11  1  0  0  0  0
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 18 13  1  0  0  0  0
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 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (521)
2265

>  <Formula> (521)
C15H8Br2INO2

>  <MolWeight> (521)
520.94199

>  <Cat> (521)
S2872

>  <Name> (521)
GW5074

>  <Synonyms> (521)
N/A

>  <Target> (521)
Raf

>  <Form> (521)
free base

>  <CAS> (521)
220904-83-6

>  <URL> (521)
http://selleckchem.com/products/gw5074.html

$$$$
Methyl-Hesperidin.cdx
csChFnd80/03032216422D

 44 48  0  0  0  0  0  0  0  0999 V2000
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    0.0000    6.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    0.0000    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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 10  8  1  1  0  0  0
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 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
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  6 33  1  6  0  0  0
  2 34  1  6  0  0  0
  3 35  1  6  0  0  0
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 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
M  END
>  <Mol_ID> (522)
2269

>  <Formula> (522)
C29H36O15

>  <MolWeight> (522)
624.58714

>  <Cat> (522)
S2323

>  <Name> (522)
Methyl-Hesperidin

>  <Form> (522)
free base

>  <CAS> (522)
 11013-97-1

$$$$
SNS-314 Mesylate.cdx
csChFnd80/03032216422D

 33 35  0  0  0  0  0  0  0  0999 V2000
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    2.1148    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5397    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1283    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1283    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5283    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (523)
2270

>  <Formula> (523)
C19H19ClN6O4S3

>  <MolWeight> (523)
527.03996

>  <Cat> (523)
S1154

>  <Name> (523)
SNS-314 Mesylate

>  <Synonyms> (523)
N/A

>  <Target> (523)
Aurora Kinase

>  <Form> (523)
Mesylate

>  <CAS> (523)
1146618-41-8

>  <URL> (523)
http://www.selleckchem.com/products/SNS-314.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/03032216422D

 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
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (524)
2273

>  <Formula> (524)
C15H14O6

>  <MolWeight> (524)
290.26806

>  <Cat> (524)
S4722

>  <Name> (524)
(+)-Catechin

>  <Synonyms> (524)
Cianidanol, Catechinic acid, Catechuic acid

>  <Target> (524)
Others

>  <Form> (524)
Free Base

>  <CAS> (524)
154-23-4

>  <URL> (524)
http://www.selleckchem.com/products/catechin.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/03032216422D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.5054    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5054    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    2.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    6.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    6.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    2.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4211    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    2.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    7.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    7.0273    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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  1  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (525)
2274

>  <Formula> (525)
C21H18O12

>  <MolWeight> (525)
462.36042

>  <Cat> (525)
S3810

>  <Name> (525)
Scutellarin

>  <Synonyms> (525)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (525)
Others

>  <Form> (525)
free base

>  <CAS> (525)
27740-01-8

>  <URL> (525)
http://www.selleckchem.com/products/scutellarin.html

$$$$
untitled.cdx
csChFnd80/03032216422D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (526)
2275

>  <Formula> (526)
C24H25ClFN5O3

>  <MolWeight> (526)
485.9384032

>  <Cat> (526)
S1019

>  <Name> (526)
CI-1033 (Canertinib)

>  <Synonyms> (526)
PD-183805 

>  <Target> (526)
EGFR, HER2

>  <Form> (526)
Free Base

>  <CAS> (526)
267243-28-7

>  <URL> (526)
http://www.selleckchem.com/products/CI-1033(Canertinib).html

$$$$
S7448.cdx
csChFnd80/03032216422D

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;
M  END
>  <Mol_ID> (527)
2276

>  <Formula> (527)
C5H6ClNO5RRu

>  <MolWeight> (527)
296.62784

>  <Cat> (527)
S7448

>  <Name> (527)
CORM-3

>  <Synonyms> (527)
N/A

>  <Target> (527)
Immunology & Inflammation related

>  <Form> (527)
Complex

>  <CAS> (527)
475473-26-8

>  <URL> (527)
http://www.selleckchem.com/products/corm-3.html

$$$$
untitled.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (528)
2278

>  <Formula> (528)
C22H24BrFN4O2

>  <MolWeight> (528)
475.3539632

>  <Cat> (528)
S1046

>  <Name> (528)
Vandetanib (ZD6474)

>  <Synonyms> (528)
N/A

>  <Target> (528)
VEGFR

>  <Form> (528)
Free Base

>  <CAS> (528)
443913-73-3

>  <URL> (528)
http://www.selleckchem.com/products/Vandetanib.html

$$$$
untitled.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (529)
2282

>  <Formula> (529)
C21H46NO4P

>  <MolWeight> (529)
407.568001

>  <Cat> (529)
S3056

>  <Name> (529)
Miltefosine (Hexadecylphosphocholine)

>  <Synonyms> (529)
N/A

>  <Target> (529)
Akt

>  <Form> (529)
Free Base

>  <CAS> (529)
58066-85-6

>  <URL> (529)
http://www.selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
L-NAME HCl.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (530)
2283

>  <Formula> (530)
C7H16ClN5O4

>  <MolWeight> (530)
269.68604

>  <Cat> (530)
S2877

>  <Name> (530)
L-NAME HCl

>  <Synonyms> (530)
N/A

>  <Target> (530)
NOS

>  <Form> (530)
Hydrochloride

>  <CAS> (530)
51298-62-5

>  <URL> (530)
http://www.selleckchem.com/products/l-name-hcl.html

$$$$
NU7026.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (531)
2287

>  <Formula> (531)
C17H15NO3

>  <MolWeight> (531)
281.3059

>  <Cat> (531)
S2893

>  <Name> (531)
NU7026

>  <Synonyms> (531)
N/A

>  <Target> (531)
DNA-PK

>  <Form> (531)
Free Base

>  <CAS> (531)
154447-35-5

>  <URL> (531)
http://www.selleckchem.com/products/nu7026.html

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (532)
2302

>  <Formula> (532)
C11H6F3NO2S

>  <MolWeight> (532)
273.2310496

>  <Cat> (532)
S8005

>  <Name> (532)
SMI-4a

>  <Synonyms> (532)
N/A

>  <Target> (532)
Pim

>  <Form> (532)
Free Base

>  <CAS> (532)
438190-29-5

>  <URL> (532)
http://www.selleckchem.com/products/smi-4a.html

$$$$
VE-821.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (533)
2303

>  <Formula> (533)
C18H16N4O3S

>  <MolWeight> (533)
368.40964

>  <Cat> (533)
S8007

>  <Name> (533)
VE-821

>  <Synonyms> (533)
N/A

>  <Target> (533)
ATM/ATR

>  <Form> (533)
Free Base

>  <CAS> (533)
1232410-49-9

>  <URL> (533)
http://www.selleckchem.com/products/ve-821.html

$$$$
RGD peptide.cdx
csChFnd80/03032216422D

 24 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (534)
2305

>  <Formula> (534)
C12H22N6O6

>  <MolWeight> (534)
346.33968

>  <Cat> (534)
S8008

>  <Name> (534)
RGD (Arg-Gly-Asp) Peptides

>  <Synonyms> (534)
Arginine-Glycine-Aspartic Acid

>  <Target> (534)
Integrase

>  <Form> (534)
Free Base

>  <CAS> (534)
99896-85-2

>  <URL> (534)
http://www.selleckchem.com/products/rgd-arg-gly-asp-peptides.html

$$$$
GSK2636771.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (535)
2306

>  <Formula> (535)
C22H22F3N3O3

>  <MolWeight> (535)
433.4235896

>  <Cat> (535)
S8002

>  <Name> (535)
GSK2636771

>  <Synonyms> (535)
N/A

>  <Target> (535)
PI3K

>  <Form> (535)
Free Base

>  <CAS> (535)
1372540-25-4

>  <URL> (535)
http://www.selleckchem.com/products/gsk2636771.html

$$$$
Tenovin-1.cdx
csChFnd80/03032216422D

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Akt

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Free Base

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1143532-39-1

>  <URL> (540)
http://www.selleckchem.com/products/azd5363.html

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IPI-145.cdx
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N/A

>  <Target> (541)
PI3K

>  <Form> (541)
Free Base

>  <CAS> (541)
1201438-56-3

>  <URL> (541)
http://www.selleckchem.com/products/ipi-145-ink1197.html

$$$$
IWR-1(endo-IWR 1).cdx
csChFnd80/03032216422D

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2334

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C26H21N3O3

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>  <Name> (542)
IWR-1-endo

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IWR-1

>  <Target> (542)
Wnt/beta-catenin

>  <Form> (542)
Free Base

>  <CAS> (542)
1127442-82-3

>  <URL> (542)
http://www.selleckchem.com/products/iwr-1-endo.html

$$$$
STATTIC.cdx
csChFnd80/03032216422D

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2340

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C8H5NO4S

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211.1946

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Stattic

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N/A

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STAT

>  <Form> (543)
Free Base

>  <CAS> (543)
19983-44-9

>  <URL> (543)
http://www.selleckchem.com/products/stattic.html

$$$$
Butein.cdx
csChFnd80/03032216422D

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Butein

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N/A

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EGFR

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>  <CAS> (544)
487-52-5

>  <URL> (544)
https://www.selleckchem.com/products/butein.html

$$$$
(-)-Blebbistatin.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (545)
2354

>  <Formula> (545)
C18H16N2O2

>  <MolWeight> (545)
292.33184

>  <Cat> (545)
S7099

>  <Name> (545)
(-)-Blebbistatin

>  <Synonyms> (545)
N/A

>  <Target> (545)
ATPase

>  <Form> (545)
Free Base

>  <CAS> (545)
856925-71-8

>  <URL> (545)
https://www.selleckchem.com/products/blebbistatin.html

$$$$
GDC-0349.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (546)
2355

>  <Formula> (546)
C24H32N6O3

>  <MolWeight> (546)
452.54928

>  <Cat> (546)
S8040

>  <Name> (546)
GDC-0349

>  <Synonyms> (546)
RG7603

>  <Target> (546)
mTOR

>  <Form> (546)
Free Base

>  <CAS> (546)
1207360-89-1

>  <URL> (546)
https://www.selleckchem.com/products/gdc-0349.html

$$$$
Embelin.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (547)
2357

>  <Formula> (547)
C17H26O4

>  <MolWeight> (547)
294.38594

>  <Cat> (547)
S7025

>  <Name> (547)
Embelin

>  <Synonyms> (547)
Embelic Acid

>  <Target> (547)
IAP

>  <Form> (547)
Free Base

>  <CAS> (547)
550-24-3

>  <URL> (547)
https://www.selleckchem.com/products/embelin.html

$$$$
untitled.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (548)
2361

>  <Formula> (548)
C21H16N6O2S2

>  <MolWeight> (548)
448.52074

>  <Cat> (548)
S1118

>  <Name> (548)
XL147 analogue

>  <Synonyms> (548)
SAR245408

>  <Target> (548)
PI3K 

>  <Form> (548)
Free Base

>  <CAS> (548)
956958-53-5

>  <URL> (548)
http://www.selleckchem.com/products/XL147.html

$$$$
s1023.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (549)
2362

>  <Formula> (549)
C22H24ClN3O4

>  <MolWeight> (549)
429.89666

>  <Cat> (549)
S1023

>  <Name> (549)
Erlotinib(OSI-744)

>  <Synonyms> (549)
(CP358774, NSC 718781) HCl

>  <Target> (549)
EGFR

>  <Form> (549)
Hydrochloride

>  <CAS> (549)
183319-69-9

>  <URL> (549)
http://www.selleckchem.com/products/Erlotinib-Hydrochloride.

$$$$
S1037.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (550)
2370

>  <Formula> (550)
C25H52NO4P

>  <MolWeight> (550)
461.658441

>  <Cat> (550)
S1037

>  <Name> (550)
Perifosine (KRX-0401)

>  <Synonyms> (550)
NSC639966

>  <Target> (550)
Akt

>  <Form> (550)
Free Base

>  <CAS> (550)
157716-52-4

>  <URL> (550)
http://www.selleckchem.com/products/Perifosine.html

$$$$
Ellagic acid.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (551)
2377

>  <Formula> (551)
C14H6O8

>  <MolWeight> (551)
302.19264

>  <Cat> (551)
S1327

>  <Name> (551)
Ellagic acid

>  <Synonyms> (551)
N/A

>  <Target> (551)
Topoisomerases

>  <Form> (551)
Free Base

>  <CAS> (551)
476-66-4

>  <URL> (551)
http://www.selleckchem.com/products/Ellagic-acid.html

$$$$
bms-707035.cdx
csChFnd80/03032216422D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (552)
2382

>  <Formula> (552)
C18H11N3O2S

>  <MolWeight> (552)
333.36384

>  <Cat> (552)
S1360

>  <Name> (552)
GSK1059615

>  <Synonyms> (552)
N/A

>  <Target> (552)
PI3K, mTOR

>  <Form> (552)
Free Base

>  <CAS> (552)
958852-01-2

>  <URL> (552)
http://www.selleckchem.com/products/GSK1059615.html

$$$$
LY2228820.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (553)
2390

>  <Formula> (553)
C26H37FN6O6S2

>  <MolWeight> (553)
612.7369832

>  <Cat> (553)
S1494

>  <Name> (553)
LY2228820

>  <Synonyms> (553)
N/A

>  <Target> (553)
p38 MAPK

>  <Form> (553)
Dimesylate

>  <CAS> (553)
862507-23-1

>  <URL> (553)
http://www.selleckchem.com/products/LY2228820.html

$$$$
NEOPROFEN (ibuprofen lysine).cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (554)
2395

>  <Formula> (554)
C19H32N2O4

>  <MolWeight> (554)
352.46838

>  <Cat> (554)
S1518

>  <Name> (554)
Ibuprofen Lysine (NeoProfen)

>  <Synonyms> (554)
NeoProfen

>  <Target> (554)
COX

>  <Form> (554)
Lysine

>  <CAS> (554)
57469-77-9

>  <URL> (554)
http://www.selleckchem.com/products/Ibuprofen-Lysine(Motrin).html

$$$$
CCT129202.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (555)
2396

>  <Formula> (555)
C23H25ClN8OS

>  <MolWeight> (555)
497.0156

>  <Cat> (555)
S1519

>  <Name> (555)
CCT129202

>  <Synonyms> (555)
N/A

>  <Target> (555)
Aurora Kinase

>  <Form> (555)
Free Base

>  <CAS> (555)
942947-93-5

>  <URL> (555)
http://www.selleckchem.com/products/CCT129202.html

$$$$
Neratinib.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (556)
2418

>  <Formula> (556)
C30H29ClN6O3

>  <MolWeight> (556)
557.04266

>  <Cat> (556)
S2150

>  <Name> (556)
Neratinib (HKI-272)

>  <Synonyms> (556)
N/A 

>  <Target> (556)
HER2, EGFR

>  <Form> (556)
Free Base

>  <CAS> (556)
698387-09-6

>  <URL> (556)
http://www.selleckchem.com/products/Neratinib(HKI-272).html

$$$$
Itraconazole.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (557)
2423

>  <Formula> (557)
C35H38Cl2N8O4

>  <MolWeight> (557)
705.63342

>  <Cat> (557)
S2476

>  <Name> (557)
Itraconazole (Sporanox)

>  <Synonyms> (557)
Sporanox

>  <Target> (557)
P450 (e.g. CYP17)

>  <Form> (557)
Free Base

>  <CAS> (557)
84625-61-6

>  <URL> (557)
http://www.selleckchem.com/products/Itraconazole(Sporanox).html

$$$$
untitled.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (558)
2431

>  <Formula> (558)
C19H12F4N4O2

>  <MolWeight> (558)
404.3177928

>  <Cat> (558)
S6005

>  <Name> (558)
VX-702

>  <Synonyms> (558)
N/A

>  <Target> (558)
p38 MAPK 

>  <Form> (558)
Free Base

>  <CAS> (558)
745833-23-2

>  <URL> (558)
http://www.selleckchem.com/products/VX-702.html

$$$$
PK-1587.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (559)
2436

>  <Formula> (559)
C32H41N9O4

>  <MolWeight> (559)
615.72584

>  <Cat> (559)
S2628

>  <Name> (559)
PF-05212384 (PKI-587)

>  <Synonyms> (559)
N/A 

>  <Target> (559)
mTOR, PI3K

>  <Form> (559)
Free Base

>  <CAS> (559)
1197160-78-3

>  <URL> (559)
http://www.selleckchem.com/products/pki587.html

$$$$
NU-7441(KU-57788).cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (560)
2440

>  <Formula> (560)
C25H19NO3S

>  <MolWeight> (560)
413.48826

>  <Cat> (560)
S2638

>  <Name> (560)
NU7441(KU-57788)

>  <Synonyms> (560)
N/A 

>  <Target> (560)
DNA-PK, PI3K

>  <Form> (560)
Free Base

>  <CAS> (560)
503468-95-9 

>  <URL> (560)
http://www.selleckchem.com/products/nu7441.html

$$$$
Disodium Cromoglycate.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (561)
2448

>  <Formula> (561)
C23H14Na2O11

>  <MolWeight> (561)
512.3302

>  <Cat> (561)
S1911

>  <Name> (561)
Disodium Cromoglycate

>  <Synonyms> (561)
Gynazole

>  <Target> (561)
Calcium Channel

>  <Form> (561)
Disodium Salt

>  <CAS> (561)
15826-37-6

>  <URL> (561)
http://www.selleckchem.com/products/disodium-Cromoglycate.html

$$$$
Flubendazole.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (562)
2451

>  <Formula> (562)
C16H12FN3O3

>  <MolWeight> (562)
313.2831832

>  <Cat> (562)
S1837

>  <Name> (562)
Flubendazole (Flutelmium)

>  <Synonyms> (562)
N/A 

>  <Target> (562)
Others

>  <Form> (562)
Free Base

>  <CAS> (562)
31430-15-6

>  <URL> (562)
http://www.selleckchem.com/products/flubendazole-flutelmium.html

$$$$
CCT137690.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (563)
2458

>  <Formula> (563)
C26H31BrN8O

>  <MolWeight> (563)
551.48134

>  <Cat> (563)
S2744

>  <Name> (563)
CCT137690

>  <Synonyms> (563)
N/A

>  <Target> (563)
Aurora Kinase

>  <Form> (563)
Free Base

>  <CAS> (563)
1095382-05-0

>  <URL> (563)
http://www.selleckchem.com/products/cct137690.html

$$$$
P22077.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (564)
2459

>  <Formula> (564)
C12H7F2NO3S2

>  <MolWeight> (564)
315.3156864

>  <Cat> (564)
S7133

>  <Name> (564)
P22077

>  <Synonyms> (564)
N/A

>  <Target> (564)
DUB

>  <Form> (564)
Free Base

>  <CAS> (564)
1247819-59-5

>  <URL> (564)
http://www.selleckchem.com/products/p22077.html

$$$$
PR-619.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (565)
2460

>  <Formula> (565)
C7H5N5S2

>  <MolWeight> (565)
223.2781

>  <Cat> (565)
S7130

>  <Name> (565)
PR-619

>  <Synonyms> (565)
N/A

>  <Target> (565)
DUB

>  <Form> (565)
Free Base

>  <CAS> (565)
2645-32-1

>  <URL> (565)
http://www.selleckchem.com/products/pr-619.html

$$$$
Wnt-C59 (C59).cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (566)
2461

>  <Formula> (566)
C25H21N3O

>  <MolWeight> (566)
379.45374

>  <Cat> (566)
S7037

>  <Name> (566)
Wnt-C59 (C59)

>  <Synonyms> (566)
N/A

>  <Target> (566)
Wnt/beta-catenin

>  <Form> (566)
Free Base

>  <CAS> (566)
1243243-89-1

>  <URL> (566)
http://www.selleckchem.com/products/wnt-c59-c59.html

$$$$
Nefopam HCl.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (567)
2464

>  <Formula> (567)
C17H20ClNO

>  <MolWeight> (567)
289.7998

>  <Cat> (567)
S4180

>  <Name> (567)
Nefopam HCl

>  <Synonyms> (567)
N/A

>  <Target> (567)
Others

>  <Form> (567)
Hydrochloride

>  <CAS> (567)
23327-57-3

>  <URL> (567)
http://www.selleckchem.com/products/nefopam-hcl.html

$$$$
E-64.cdx
csChFnd80/03032216422D

 25 25  0  0  0  0  0  0  0  0999 V2000
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 10  6  1  1  0  0  0
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M  END
>  <Mol_ID> (568)
2474

>  <Formula> (568)
C15H27N5O5

>  <MolWeight> (568)
357.40538

>  <Cat> (568)
S7379

>  <Name> (568)
E-64

>  <Synonyms> (568)
N/A

>  <Target> (568)
Cysteine Protease

>  <Form> (568)
Free Base

>  <CAS> (568)
66701-25-5

>  <URL> (568)
http://www.selleckchem.com/products/e-64.html

$$$$
SC79.cdx
csChFnd80/03032216422D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (569)
2477

>  <Formula> (569)
C17H17ClN2O5

>  <MolWeight> (569)
364.78028

>  <Cat> (569)
S7863

>  <Name> (569)
SC79

>  <Synonyms> (569)
N/A

>  <Target> (569)
Akt

>  <Form> (569)
Free Base

>  <CAS> (569)
305834-79-1

>  <URL> (569)
http://www.selleckchem.com/products/sc79.html

$$$$
BI-847325.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (570)
2478

>  <Formula> (570)
C29H28N4O2

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EGFR

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Free Base

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1421373-98-9

>  <URL> (571)
http://www.selleckchem.com/products/az5104.html

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ditrifluoroacetic acid

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250612-42-1

>  <URL> (572)
http://www.selleckchem.com/products/cyclo-rgdyk.html

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1256493-34-1

>  <URL> (573)
http://www.selleckchem.com/products/dyngo-4a.html

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Oltipraz

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N/A

>  <Target> (578)
Nrf2

>  <Form> (578)
Free Base

>  <CAS> (578)
64224-21-1

>  <URL> (578)
http://www.selleckchem.com/products/oltipraz.html

$$$$
FLLL32.cdx
csChFnd80/03032216422D

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2509

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>  <Name> (579)
FLLL32

>  <Synonyms> (579)
N/A

>  <Target> (579)
JAK

>  <Form> (579)
Free Base

>  <CAS> (579)
1226895-15-3

>  <URL> (579)
http://www.selleckchem.com/products/flll32.html

$$$$
(R)-2-Hydroxyglutarate .cdx
csChFnd80/03032216422D

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C5H6Na2O5

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Disodium (R)-2-Hydroxyglutarate

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N/A

>  <Target> (580)
Others

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disodium salt

>  <CAS> (580)
103404-90-6

>  <URL> (580)
http://www.selleckchem.com/products/disodium-r-2-hydroxyglutarate.html

$$$$
GDC-0032 (RG-7604).cdx
csChFnd80/03032216422D

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2513

>  <Formula> (581)
C24H28N8O2

>  <MolWeight> (581)
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>  <Cat> (581)
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GDC-0032

>  <Synonyms> (581)
RG7604

>  <Target> (581)
PI3K

>  <Form> (581)
Free Base

>  <CAS> (581)
1282512-48-4

>  <URL> (581)
http://www.selleckchem.com/products/gdc-0032.html

$$$$
Isoxazole 9 (ISX-9).cdx
csChFnd80/03032216422D

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>  <Name> (582)
Isoxazole 9 (ISX-9)

>  <Synonyms> (582)
N/A

>  <Target> (582)
Others

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Free Base

>  <CAS> (582)
832115-62-5

>  <URL> (582)
http://www.selleckchem.com/products/isoxazole-9-isx-9.html

$$$$
Oleuropein.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (583)
2517

>  <Formula> (583)
C25H32O13

>  <MolWeight> (583)
540.51378

>  <Cat> (583)
S7867

>  <Name> (583)
Oleuropein

>  <Synonyms> (583)
N/A

>  <Target> (583)
ROS

>  <Form> (583)
Free Base

>  <CAS> (583)
32619-42-4

>  <URL> (583)
http://www.selleckchem.com/products/oleuropein.html

$$$$
MMAE.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (584)
2518

>  <Formula> (584)
C39H67N5O7

>  <MolWeight> (584)
717.97858

>  <Cat> (584)
S7721

>  <Name> (584)
Monomethyl auristatin E (MMAE)

>  <Synonyms> (584)
N/A

>  <Target> (584)
Microtubule Associated

>  <Form> (584)
Free Base

>  <CAS> (584)
474645-27-7

>  <URL> (584)
http://www.selleckchem.com/products/monomethyl-auristatin-e-mmae.html

$$$$
Vidofludimus .cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (585)
2520

>  <Formula> (585)
C20H18FNO4

>  <MolWeight> (585)
355.3596232

>  <Cat> (585)
S7262

>  <Name> (585)
Vidofludimus

>  <Synonyms> (585)
SC12267, 4SC-101

>  <Target> (585)
Dehydrogenase

>  <Form> (585)
Free Base

>  <CAS> (585)
717824-30-1

>  <URL> (585)
http://www.selleckchem.com/products/vidofludimus.html

$$$$
SB239063.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (586)
2527

>  <Formula> (586)
C20H21FN4O2

>  <MolWeight> (586)
368.4047432

>  <Cat> (586)
S7741

>  <Name> (586)
SB239063

>  <Synonyms> (586)
N/A

>  <Target> (586)
p38 MAPK

>  <Form> (586)
Free Base

>  <CAS> (586)
193551-21-2

>  <URL> (586)
http://www.selleckchem.com/products/sb239063.html

$$$$
AZD6738.cdx
csChFnd80/03032216422D

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http://www.selleck.cn/products/tic-10.html

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 10  5  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 15  1  0  0  0  0
 16 21  1  0  0  0  0
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 23 17  1  0  0  0  0
  8 24  1  0  0  0  0
 11  2  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 11  1  0  0  0  0
M  END
>  <Mol_ID> (591)
2540

>  <Formula> (591)
C21H16FN7

>  <MolWeight> (591)
385.3970432

>  <Cat> (591)
S7813

>  <Name> (591)
AMG319

>  <Synonyms> (591)
N/A

>  <Target> (591)
PI3K

>  <Form> (591)
Free Base

>  <CAS> (591)
1608125-21-8

>  <URL> (591)
http://www.selleckchem.com/products/amg319.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/03032216422D

 26 27  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  5  1  2  0  0  0  0
  2  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  3  1  0  0  0  0
  5 10  1  0  0  0  0
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 13  1  1  0  0  0  0
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  4 20  1  0  0  0  0
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 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (592)
2546

>  <Formula> (592)
C21H25ClN2O2

>  <MolWeight> (592)
372.8884

>  <Cat> (592)
S8483

>  <Name> (592)
CBL0137(CBL-0137)

>  <Synonyms> (592)
CBLC137, Curaxin 137

>  <Target> (592)
FACT,p53,NF-¦ÊB 

>  <Form> (592)
hydrochloride

>  <CAS> (592)
1197397-89-9

>  <URL> (592)
http://www.selleckchem.com/products/cbl0137-cbl-0137.html

$$$$

csChFnd80/03032216422D

  1  0  0  0  0  0  0  0  0  0999 V2000
   15.0250  -12.2750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (593)
2547

>  <Formula> (593)
R

>  <Cat> (593)
S5104

>  <Name> (593)
Tea polyphenol

>  <Synonyms> (593)
N/A

>  <Target> (593)
Others

>  <CAS> (593)
84650-60-2

>  <URL> (593)
http://www.selleckchem.com/products/tea-polyphenol.html

$$$$
S5121 Phytol.cdx
csChFnd80/03032216422D

 21 20  0  0  0  0  0  0  0  0999 V2000
   10.9119    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 10 13  2  0  0  0  0
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 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (594)
2549

>  <Formula> (594)
C20H40O

>  <MolWeight> (594)
296.531

>  <Cat> (594)
S5121

>  <Name> (594)
Phytol

>  <Synonyms> (594)
trans-Phytol

>  <Target> (594)
PPAR¦Á

>  <Form> (594)
free base

>  <CAS> (594)
150-86-7

>  <URL> (594)
http://www.selleckchem.com/products/phytol.html

$$$$
S5103 lutein.cdx
csChFnd80/03032216422D

 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
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   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
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   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
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  2  6  1  0  0  0  0
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 29 30  1  0  0  0  0
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  8  3  1  0  0  0  0
M  END
>  <Mol_ID> (595)
2555

>  <Formula> (595)
C40H56O2

>  <MolWeight> (595)
568.87144

>  <Cat> (595)
S5103

>  <Name> (595)
lutein

>  <Synonyms> (595)
Xanthophyll, Xantofyl

>  <Target> (595)
Others

>  <Form> (595)
free base

>  <CAS> (595)
127-40-2

>  <URL> (595)
http://www.selleckchem.com/products/iutein.html

$$$$
S3973 L-SelenoMethionine.cdx
csChFnd80/03032216422D

  9  8  0  0  0  0  0  0  0  0999 V2000
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    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
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    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
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  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
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  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> (596)
2561

>  <Formula> (596)
C5H11NO2Se

>  <MolWeight> (596)
196.10634

>  <Cat> (596)
S3973

>  <Name> (596)
L-SelenoMethionine

>  <Synonyms> (596)
N/A

>  <Target> (596)
ROS

>  <Form> (596)
free base

>  <CAS> (596)
3211-76-5

>  <URL> (596)
http://www.selleckchem.com/products/l-selenomethionine.html

$$$$
S3770 Sodium Aescinate.cdx
csChFnd80/03032216422D

 81 89  0  0  0  0  0  0  0  0999 V2000
    1.2124   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3889   13.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    7.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.2487    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.8238    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4612    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  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 11  1  1  0  0  0
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 13 11  1  6  0  0  0
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 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (597)
2563

>  <Formula> (597)
C54H83NaO23

>  <MolWeight> (597)
1123.21279

>  <Cat> (597)
S3770

>  <Name> (597)
Sodium Aescinate

>  <Synonyms> (597)
Escin sodium salt

>  <Target> (597)
Others

>  <Form> (597)
sodium salt

>  <CAS> (597)
20977-05-3

>  <URL> (597)
http://www.selleckchem.com/products/sodium-aescinate.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/03032216422D

 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
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    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
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  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
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  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> (598)
2565

>  <Formula> (598)
C10H14O

>  <MolWeight> (598)
150.21756

>  <Cat> (598)
S3788

>  <Name> (598)
Carvacrol

>  <Synonyms> (598)
cymophenol

>  <Target> (598)
Others

>  <Form> (598)
free base

>  <CAS> (598)
499-75-2

>  <URL> (598)
http://www.selleckchem.com/products/carvacrol.html

$$$$
S3753 L-Leucine.cdx
csChFnd80/03032216422D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6380    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4243    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8484    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (599)
2568

>  <Formula> (599)
C6H13NO2

>  <MolWeight> (599)
131.17292

>  <Cat> (599)
S3753

>  <Name> (599)
L-Leucine

>  <Synonyms> (599)
(S)-Leucine, Leu

>  <Target> (599)
Others

>  <Form> (599)
free base

>  <CAS> (599)
61-90-5

>  <URL> (599)
http://www.selleckchem.com/products/l-leucine.html

$$$$
S3871 Muscone.cdx
csChFnd80/03032216422D

 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
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    0.5951    3.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (600)
2571

>  <Formula> (600)
C16H30O

>  <MolWeight> (600)
238.4088

>  <Cat> (600)
S3871

>  <Name> (600)
Muscone

>  <Synonyms> (600)
3-Methylcyclopentadecanone, Methylexaltone

>  <Target> (600)
Immunology & Inflammation

>  <Form> (600)
free base

>  <CAS> (600)
541-91-3

>  <URL> (600)
http://www.selleckchem.com/products/muscone.html

$$$$
S5105 Proanthocyanidins.cdx
csChFnd80/03032216422D

 43 48  0  0  0  0  0  0  0  0999 V2000
    6.0914    6.7401    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4396    7.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    5.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    6.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0914    8.1290    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4455    6.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (601)
2573

>  <Formula> (601)
C30H26O13

>  <MolWeight> (601)
594.51964

>  <Cat> (601)
S5105

>  <Name> (601)
Proanthocyanidins

>  <Synonyms> (601)
condensed tannins

>  <Target> (601)
others

>  <Form> (601)
free base

>  <CAS> (601)
20347-71-1

>  <URL> (601)
http://www.selleckchem.com/products/proanthocyanidins.html

$$$$
S3893 Bornyl acetate.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (602)
2574

>  <Formula> (602)
C12H20O2

>  <MolWeight> (602)
196.286

>  <Cat> (602)
S3893

>  <Name> (602)
Bornyl acetate

>  <Synonyms> (602)
 Isobornyl acetate, Bornyl acetic ether, 2-Camphanol acetate

>  <Target> (602)
Immunology & Inflammation

>  <Form> (602)
free base

>  <CAS> (602)
76-49-3

>  <URL> (602)
http://www.selleckchem.com/products/bornyl-acetate.html

$$$$
S3813 Bakuchiol.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (603)
2579

>  <Formula> (603)
C18H24O

>  <MolWeight> (603)
256.38256

>  <Cat> (603)
S3813

>  <Name> (603)
Bakuchiol

>  <Synonyms> (603)
(S)-(+)-Bakuchiol

>  <Target> (603)
Immunology & Inflammation related

>  <Form> (603)
free base

>  <CAS> (603)
10309-37-2

>  <URL> (603)
http://www.selleckchem.com/products/bakuchiol.html

$$$$
AZD1080.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (604)
2590

>  <Formula> (604)
C19H18N4O2

>  <MolWeight> (604)
334.37182

>  <Cat> (604)
S7145

>  <Name> (604)
AZD1080

>  <Synonyms> (604)
N/A

>  <Target> (604)
GSK-3

>  <Form> (604)
Free Base

>  <CAS> (604)
612487-72-6

>  <URL> (604)
http://www.selleckchem.com/products/azd1080.html

$$$$
NSC319726.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (605)
2592

>  <Formula> (605)
C11H14N4S

>  <MolWeight> (605)
234.32066

>  <Cat> (605)
S7149

>  <Name> (605)
NSC319726

>  <Synonyms> (605)
N/A

>  <Target> (605)
p53

>  <Form> (605)
Free Base

>  <CAS> (605)
71555-25-4

>  <URL> (605)
http://www.selleckchem.com/products/nsc319726.html

$$$$
SKI II (SphK-I2).cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (606)
2597

>  <Formula> (606)
C15H11ClN2OS

>  <MolWeight> (606)
302.77864

>  <Cat> (606)
S7176

>  <Name> (606)
SKI II

>  <Synonyms> (606)
SphK-I2, Sphingosine Kinase Inhibitor 2

>  <Target> (606)
S1P Receptor

>  <Form> (606)
Free Base

>  <CAS> (606)
312636-16-1

>  <URL> (606)
http://www.selleckchem.com/products/ski-ii.html

$$$$
MEK162 (ARRY-438162).cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (607)
2601

>  <Formula> (607)
C17H15BrF2N4O3

>  <MolWeight> (607)
441.2268064

>  <Cat> (607)
S7007

>  <Name> (607)
Binimetinib (MEK162, ARRY-162, ARRY-438162)

>  <Synonyms> (607)
N/A

>  <Target> (607)
MEK

>  <Form> (607)
Free Base

>  <CAS> (607)
606143-89-9

>  <URL> (607)
http://www.selleckchem.com/products/mek162.html

$$$$
GSK2334470.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (608)
2604

>  <Formula> (608)
C25H34N8O

>  <MolWeight> (608)
462.59046

>  <Cat> (608)
S7087

>  <Name> (608)
GSK2334470

>  <Synonyms> (608)
N/A

>  <Target> (608)
PDK-1

>  <Form> (608)
Free Base

>  <CAS> (608)
1227911-45-6

>  <URL> (608)
http://www.selleckchem.com/products/gsk2334470.html

$$$$
TIC10.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (609)
2606

>  <Formula> (609)
C24H26N4O

>  <MolWeight> (609)
386.48944

>  <Cat> (609)
S7127

>  <Name> (609)
TIC10 analogue

>  <Synonyms> (609)
TRAIL-inducing Compound 10

>  <Target> (609)
Akt

>  <Form> (609)
Free Base

>  <CAS> (609)
41276-02-2

>  <URL> (609)
http://www.selleckchem.com/products/tic10.html

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (610)
2608

>  <Formula> (610)
C16H10BrN3O2

>  <MolWeight> (610)
356.1735

>  <Cat> (610)
S7198

>  <Name> (610)
BIO

>  <Synonyms> (610)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime

>  <Target> (610)
GSK-3

>  <Form> (610)
Free Base

>  <CAS> (610)
667463-62-9

>  <URL> (610)
http://www.selleckchem.com/products/bio.html

$$$$

csChFnd80/03032216422D

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M  END
>  <Mol_ID> (611)
2609

>  <Formula> (611)
C18H19Na2O8P

>  <MolWeight> (611)
440.291961

>  <Cat> (611)
S7204

>  <Name> (611)
Fosbretabulin (Combretastatin A4 Phosphate, 

>  <Synonyms> (611)
N/A

>  <Target> (611)
Microtubule Associated

>  <Form> (611)
Disodium salt

>  <CAS> (611)
168555-66-6

>  <URL> (611)
http://www.selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-dis

$$$$
AZD2858.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (612)
2615

>  <Formula> (612)
C21H23N7O3S

>  <MolWeight> (612)
453.51742

>  <Cat> (612)
S7253

>  <Name> (612)
AZD2858

>  <Synonyms> (612)
N/A

>  <Target> (612)
GSK-3

>  <Form> (612)
Free Base

>  <CAS> (612)
486424-20-8

>  <URL> (612)
http://www.selleckchem.com/products/azd2858.html

$$$$
ZM39923 HCl.cdx
csChFnd80/03032216422D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (613)
2617

>  <Formula> (613)
C23H26ClNO

>  <MolWeight> (613)
367.91164

>  <Cat> (613)
S8004

>  <Name> (613)
ZM 39923 HCl

>  <Synonyms> (613)
N/A

>  <Target> (613)
JAK

>  <Form> (613)
HCl

>  <CAS> (613)
1021868-92-7

>  <URL> (613)
http://www.selleckchem.com/products/zm-39923-hcl.html

$$$$
dynasore .cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (614)
2618

>  <Formula> (614)
C18H14N2O4

>  <MolWeight> (614)
322.31476

>  <Cat> (614)
S8047

>  <Name> (614)
Dynasore

>  <Synonyms> (614)
N/A

>  <Target> (614)
Dynamin

>  <Form> (614)
Free Base

>  <CAS> (614)
304448-55-3

>  <URL> (614)
http://www.selleckchem.com/products/dynasore.html

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (615)
2623

>  <Formula> (615)
C26H27N5O5S2

>  <MolWeight> (615)
553.65308

>  <Cat> (615)
S7207

>  <Name> (615)
Ro 31-8220 Mesylate

>  <Synonyms> (615)
Bisindolylmaleimide IX Mesylate

>  <Target> (615)
PKC

>  <Form> (615)
Mesylate

>  <CAS> (615)
138489-18-6

>  <URL> (615)
http://www.selleckchem.com/products/ro-31-8220-mesylate.html

$$$$
Bardoxolone Methyl.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (616)
2625

>  <Formula> (616)
C32H43NO4

>  <MolWeight> (616)
505.68812

>  <Cat> (616)
S8078

>  <Name> (616)
Bardoxolone Methyl

>  <Synonyms> (616)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester

>  <Target> (616)
I¦ÊB/IKK

>  <Form> (616)
Free Base

>  <CAS> (616)
218600-53-4

>  <URL> (616)
http://www.selleckchem.com/products/bardoxolone-methyl.html

$$$$
CZC24832.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (617)
2626

>  <Formula> (617)
C15H17FN6O2S

>  <MolWeight> (617)
364.3978832

>  <Cat> (617)
S7018

>  <Name> (617)
CZC24832

>  <Synonyms> (617)
N/A

>  <Target> (617)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (617)
Free Base

>  <CAS> (617)
1159824-67-5

>  <URL> (617)
http://www.selleckchem.com/products/czc24832.html

$$$$
ETP-46464.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (618)
2629

>  <Formula> (618)
C30H22N4O2

>  <MolWeight> (618)
470.52128

>  <Cat> (618)
S8050

>  <Name> (618)
ETP-46464

>  <Synonyms> (618)
N/A

>  <Target> (618)
mTOR

>  <Form> (618)
Free Base

>  <CAS> (618)
1345675-02-6

>  <URL> (618)
http://www.selleckchem.com/products/etp-46464.html

$$$$
XL388.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (619)
2631

>  <Formula> (619)
C23H22FN3O4S

>  <MolWeight> (619)
455.5018832

>  <Cat> (619)
S7035

>  <Name> (619)
XL388

>  <Synonyms> (619)
N/A

>  <Target> (619)
mTOR

>  <Form> (619)
Free Base

>  <CAS> (619)
1251156-08-7

>  <URL> (619)
http://www.selleckchem.com/products/xl388.html

$$$$
CO-1686(AVL-301).cdx
csChFnd80/03032216422D

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>  <Mol_ID> (620)
2632

>  <Formula> (620)
C27H28F3N7O3

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555.5515296

>  <Cat> (620)
S7284

>  <Name> (620)
Rociletinib (CO-1686, AVL-301)

>  <Synonyms> (620)
CNX-419, AVL-301

>  <Target> (620)
EGFR

>  <Form> (620)
Free Base

>  <CAS> (620)
1374640-70-6

>  <URL> (620)
http://www.selleckchem.com/products/co-1686.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/03032216422D

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>  <Mol_ID> (621)
2633

>  <Formula> (621)
C24H27Cl2N5O

>  <MolWeight> (621)
472.41008

>  <Cat> (621)
S7306

>  <Name> (621)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (621)
BML-275,Compound C

>  <Target> (621)
AMPK

>  <Form> (621)
Dihydrochloride

>  <CAS> (621)
1219168-18-9

>  <URL> (621)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
Skepinone-L.cdx
csChFnd80/03032216422D

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p38 MAPK

>  <Form> (622)
Free Base

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1221485-83-1

>  <URL> (622)
http://www.selleckchem.com/products/skepinone-l.html

$$$$
Carbenoxolone disodiuM.cdx
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>  <Name> (623)
Carbenoxolone disodiuM

>  <Synonyms> (623)
N/A

>  <Target> (623)
Others

>  <Form> (623)
disodiuM

>  <CAS> (623)
7421-40-1

>  <URL> (623)
http://www.selleckchem.com/products/carbenoxolone-sodium.html

$$$$
pimozide.cdx
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C28H29F2N3O

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pimozide

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>  <Target> (624)
Others

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Free Base

>  <CAS> (624)
2062-78-4

>  <URL> (624)
http://www.selleckchem.com/products/pimozide.html

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JAK

>  <Form> (625)
Free Base

>  <CAS> (625)
945755-56-6

>  <URL> (625)
http://www.selleckchem.com/products/xl019.html

$$$$
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Raf

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1228591-30-7

>  <URL> (626)
http://www.selleckchem.com/products/tak-632.html

$$$$
Mdivi-1.cdx
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338967-87-6

>  <URL> (627)
http://www.selleckchem.com/products/mdivi-1.html

$$$$
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csChFnd80/03032216422D

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JAK

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Free Base

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937272-79-2

>  <URL> (628)
http://www.selleckchem.com/products/pacritinib-sb1518.html

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JSH-23.cdx
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749886-87-1

>  <URL> (629)
http://www.selleckchem.com/products/jsh-23.html

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Sorafenib.cdx
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M  END
>  <Mol_ID> (630)
2711

>  <Formula> (630)
C21H16ClF3N4O3

>  <MolWeight> (630)
464.8249496

>  <Cat> (630)
S7397

>  <Name> (630)
Sorafenib

>  <Synonyms> (630)
BAY 43-9006

>  <Target> (630)
Raf

>  <Form> (630)
Free Base

>  <CAS> (630)
284461-73-0

>  <URL> (630)
http://www.selleckchem.com/products/sorafenib.html

$$$$
PF-562271.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (631)
2713

>  <Formula> (631)
C21H21ClF3N7O3S

>  <MolWeight> (631)
543.9497496

>  <Cat> (631)
S7357

>  <Name> (631)
PF-562271 HCl

>  <Synonyms> (631)
N/A

>  <Target> (631)
FAK

>  <Form> (631)
Hydrochloride

>  <URL> (631)
http://www.selleckchem.com/products/pf-562271-hcl.html

$$$$
WZ4003.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (632)
2716

>  <Formula> (632)
C25H29ClN6O3

>  <MolWeight> (632)
496.98916

>  <Cat> (632)
S7317

>  <Name> (632)
WZ4003

>  <Synonyms> (632)
N/A

>  <Target> (632)
AMPK

>  <Form> (632)
Free Base

>  <CAS> (632)
1214265-58-3

>  <URL> (632)
http://www.selleckchem.com/products/wz4003.html

$$$$
Caffeic acid phenethyl ester(CAPE).cdx
csChFnd80/03032216422D

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>  <Mol_ID> (633)
2720

>  <Formula> (633)
C17H16O4

>  <MolWeight> (633)
284.30654

>  <Cat> (633)
S7414

>  <Name> (633)
Caffeic acid phenethyl ester(CAPE)

>  <Synonyms> (633)
CAPE, Phenylethyl Caffeate

>  <Target> (633)
NF-¦ÊB

>  <Form> (633)
Free Base

>  <CAS> (633)
104594-70-9

>  <URL> (633)
http://www.selleckchem.com/products/caffeic-acid-phenethyl-ester.html

$$$$
LGK-974.cdx
csChFnd80/03032216422D

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Wnt/beta-catenin

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1243244-14-5

>  <URL> (634)
http://www.selleckchem.com/products/lgk-974.html

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ATM/ATR

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Free Base

>  <CAS> (635)
1233339-22-4

>  <URL> (635)
http://www.selleckchem.com/products/az20.html

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IWP L6

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Porcn Inhibitor III

>  <Target> (636)
Wnt/beta-catenin

>  <Form> (636)
Free Base

>  <CAS> (636)
1427782-89-5

>  <URL> (636)
http://www.selleckchem.com/products/iwp-l6.html

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C12H12N4O4S

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>  <Form> (637)
Free Base

>  <CAS> (637)
487021-52-3

>  <URL> (637)
http://www.selleckchem.com/products/ar-a014418.html

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885325-71-3

>  <URL> (638)
http://www.selleckchem.com/products/mk-8745.html

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Dehydrogenase

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Free Base 

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1432660-47-3

>  <URL> (643)
http://www.selleckchem.com/products/agi-6780.html

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HSP

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Free Base

>  <CAS> (644)
940289-57-6

>  <URL> (644)
http://www.selleckchem.com/products/ver-49009.html

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K-Ras(G12C) inhibitor 6.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (645)
2771

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C17H22Cl2N2O3S

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>  <Cat> (645)
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>  <Name> (645)
K-Ras(G12C) inhibitor 6

>  <Synonyms> (645)
N/A

>  <Target> (645)
Rho

>  <Form> (645)
Free Base

>  <CAS> (645)
No

>  <URL> (645)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-6.html

$$$$
CGP 57380.cdx
csChFnd80/03032216422D

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C11H9FN6

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N/A

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MNK

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Free Base

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522629-08-9

>  <URL> (646)
http://www.selleckchem.com/products/cgp57380.html

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PU-H71.cdx
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2779

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C18H21IN6O2S

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PU-H71

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HSP 

>  <Form> (647)
Free Base

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873436-91-0

>  <URL> (647)
http://www.selleckchem.com/products/pu-h71.html

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>  <Mol_ID> (656)
2797

>  <Formula> (656)
C22H26FN3O2

>  <MolWeight> (656)
383.4591432

>  <Cat> (656)
S7215

>  <Name> (656)
Losmapimod

>  <Synonyms> (656)
GW856553X, GW856553, GSK-AHAB

>  <Target> (656)
p38 MAPK

>  <Form> (656)
Free Base

>  <CAS> (656)
585543-15-3

>  <URL> (656)
http://www.selleckchem.com/products/losmapimod.html

$$$$
YH239-EE.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (657)
2798

>  <Formula> (657)
C25H27Cl2N3O4

>  <MolWeight> (657)
504.40558

>  <Cat> (657)
S7489

>  <Name> (657)
YH239-EE

>  <Synonyms> (657)
N/A

>  <Target> (657)
Mdm2

>  <Form> (657)
Free Base

>  <CAS> (657)
1364488-67-4

>  <URL> (657)
http://www.selleckchem.com/products/yh239-ee.html

$$$$
ML323.cdx
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>  <Formula> (658)
C23H24N6

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>  <Cat> (658)
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>  <Name> (658)
ML323

>  <Synonyms> (658)
N/A

>  <Target> (658)
DUB

>  <Form> (658)
Free Base

>  <CAS> (658)
1572414-83-5

>  <URL> (658)
http://www.selleckchem.com/products/ml323.html

$$$$
IOX1.cdx
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>  <Formula> (659)
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>  <MolWeight> (659)
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>  <Cat> (659)
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>  <Name> (659)
IOX1

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N/A

>  <Target> (659)
Histone demethylases

>  <Form> (659)
Free Base

>  <CAS> (659)
5852-78-8

>  <URL> (659)
http://www.selleckchem.com/products/iox1.html

$$$$
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Free Base

>  <CAS> (660)
913822-46-5

>  <URL> (660)
http://www.selleckchem.com/products/sc75741.html

$$$$
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csChFnd80/03032216422D

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C19H17ClN2O5

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VER-50589

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N/A

>  <Target> (661)
HSP (e.g. HSP90)

>  <Form> (661)
Free Base

>  <CAS> (661)
747413-08-7

>  <URL> (661)
http://www.selleckchem.com/products/ver-50589.html

$$$$
AZD1208.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (662)
2808

>  <Formula> (662)
C21H21N3O2S

>  <MolWeight> (662)
379.47534

>  <Cat> (662)
S7104

>  <Name> (662)
AZD1208

>  <Synonyms> (662)
N/A

>  <Target> (662)
Pim

>  <Form> (662)
Free Base

>  <CAS> (662)
1204144-28-4

>  <URL> (662)
http://www.selleckchem.com/products/azd-1208.html

$$$$
INH1.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (663)
2809

>  <Formula> (663)
C18H16N2OS

>  <MolWeight> (663)
308.39744

>  <Cat> (663)
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>  <Name> (663)
INH1

>  <Synonyms> (663)
N/A

>  <Target> (663)
Microtubule Associated

>  <Form> (663)
Free Base

>  <CAS> (663)
313553-47-8

>  <URL> (663)
http://www.selleckchem.com/products/inh1.html

$$$$
CX-6258 HCl .cdx
csChFnd80/03032216422D

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>  <Mol_ID> (664)
2811

>  <Formula> (664)
C26H25Cl2N3O3

>  <MolWeight> (664)
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>  <Cat> (664)
S7041

>  <Name> (664)
CX-6258 HCl

>  <Synonyms> (664)
N/A

>  <Target> (664)
Pim

>  <Form> (664)
Hydrochloride

>  <CAS> (664)
1353859-00-3

>  <URL> (664)
http://www.selleckchem.com/products/CX-6258.html

$$$$
XMD8-92.cdx
csChFnd80/03032216422D

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686770-61-6

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http://www.selleckchem.com/products/iwp-2.html

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Free Base

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1001753-24-7

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http://www.selleckchem.com/products/inh6.html

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865362-74-9

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http://www.selleckchem.com/products/ho-3867.html

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M  END
>  <Mol_ID> (673)
2842

>  <Formula> (673)
C26H26F3N7O2

>  <MolWeight> (673)
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>  <Cat> (673)
S7309

>  <Name> (673)
BAY 87-2243

>  <Synonyms> (673)
N/A

>  <Target> (673)
HIF

>  <Form> (673)
Free Base

>  <CAS> (673)
1227158-85-1

>  <URL> (673)
http://www.selleckchem.com/products/bay-87-2243.html

$$$$
K-Ras(G12C) inhibitor 9.cdx
csChFnd80/03032216422D

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>  <Formula> (674)
C16H21ClIN3O4S

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513.77811

>  <Cat> (674)
S7332

>  <Name> (674)
K-Ras(G12C) inhibitor 9

>  <Synonyms> (674)
N/A

>  <Target> (674)
Rho

>  <Form> (674)
Free Base

>  <CAS> (674)
1469337-91-4

>  <URL> (674)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor9.html

$$$$
SH-4-54.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (675)
2845

>  <Formula> (675)
C29H27F5N2O5S

>  <MolWeight> (675)
610.592096

>  <Cat> (675)
S7337

>  <Name> (675)
SH-4-54

>  <Synonyms> (675)
N/A

>  <Target> (675)
STAT

>  <Form> (675)
Free Base

>  <CAS> (675)
1456632-40-8

>  <URL> (675)
http://www.selleckchem.com/products/sh-4-54.html

$$$$
Zotarolimus.cdx
csChFnd80/03032216422D

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mTOR

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Free Base

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221877-54-9

>  <URL> (676)
http://www.selleckchem.com/products/zotarolimus-abt-578.html

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PKC

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Free Base

>  <CAS> (677)
136194-77-9

>  <URL> (677)
http://www.selleckchem.com/products/go6976.html

$$$$
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PTEN

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Free Base

>  <CAS> (678)
345630-40-2

>  <URL> (678)
http://www.selleckchem.com/products/sf1670.html

$$$$
IM-12.cdx
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>  <Mol_ID> (679)
2854

>  <Formula> (679)
C22H20FN3O2

>  <MolWeight> (679)
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>  <Cat> (679)
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>  <Name> (679)
IM-12

>  <Synonyms> (679)
N/A

>  <Target> (679)
GSK-3

>  <Form> (679)
Free Base

>  <CAS> (679)
1129669-05-1

>  <URL> (679)
http://www.selleckchem.com/products/im-12.html

$$$$
deltarasin.cdx
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   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
    3.7538    6.7693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
 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
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 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
 24 25  1  0  0  0  0
 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> (680)
2855

>  <Formula> (680)
C40H37N5O

>  <MolWeight> (680)
603.75468

>  <Cat> (680)
S7224

>  <Name> (680)
Deltarasin

>  <Synonyms> (680)
N/A

>  <Target> (680)
PDE

>  <Form> (680)
Free Base

>  <CAS> (680)
1440898-61-2

>  <URL> (680)
http://www.selleckchem.com/products/deltarasin.html

$$$$
Amifostine .cdx
csChFnd80/03032216422D

 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> (681)
2857

>  <Formula> (681)
C5H21N2O6PS

>  <MolWeight> (681)
268.268801

>  <Cat> (681)
S4298

>  <Name> (681)
Amifostine

>  <Synonyms> (681)
N/A

>  <Target> (681)
Others

>  <Form> (681)
Trihydrate

>  <CAS> (681)
112901-68-5

>  <URL> (681)
http://www.selleckchem.com/products/amifostine.html

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/03032216422D

 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
    1.2124    7.0000    0.0000 F   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
    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
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   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
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 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
 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> (682)
2858

>  <Formula> (682)
C20H18FN5O2

>  <MolWeight> (682)
379.3876232

>  <Cat> (682)
S7097

>  <Name> (682)
HSP990 (NVP-HSP990)

>  <Synonyms> (682)
N/A

>  <Target> (682)
HSP (e.g. HSP90)

>  <Form> (682)
Free Base

>  <CAS> (682)
934343-74-5

>  <URL> (682)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

$$$$
6H05.cdx
csChFnd80/03032216422D

 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
    2.4249    5.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3193    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.5193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.6193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.3193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.6193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   23.0363    4.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    6.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0907    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6907    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4907    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0907    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0907    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8782    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3031    3.5000    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
  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 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  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
 20 21  1  0  0  0  0
 10 22  2  0  0  0  0
 17 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  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
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (683)
2864

>  <Formula> (683)
C22H31ClF3N3O4S3

>  <MolWeight> (683)
590.1424496

>  <Cat> (683)
S7330

>  <Name> (683)
6H05

>  <Synonyms> (683)
N/A

>  <Target> (683)
Rho

>  <Form> (683)
Free Base

>  <CAS> (683)
No

>  <URL> (683)
http://www.selleckchem.com/products/6h05.html

$$$$
ARQ 621.cdx
csChFnd80/03032216422D

 38 41  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
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    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    0.0000    4.2000    0.0000 Cl  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
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746   11.2000    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
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 20  4  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  3  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  2  0  0  0  0
 25 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
M  END
>  <Mol_ID> (684)
2866

>  <Formula> (684)
C28H24Cl2FN5O2

>  <MolWeight> (684)
552.4268632

>  <Cat> (684)
S7355

>  <Name> (684)
ARQ 621

>  <Synonyms> (684)
N/A

>  <Target> (684)
Kinesin

>  <Form> (684)
Free Base

>  <CAS> (684)
1095253-39-6

>  <URL> (684)
http://www.selleckchem.com/products/arq-621.html

$$$$
filgotinib.cdx
csChFnd80/03032216422D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    3.3124    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
    2.4249    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  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
  4 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  5  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 10 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
 26 29  2  0  0  0  0
 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (685)
2872

>  <Formula> (685)
C21H23N5O3S

>  <MolWeight> (685)
425.50402

>  <Cat> (685)
S7605

>  <Name> (685)
Filgotinib£¨GLPG0643)

>  <Synonyms> (685)
N/A

>  <Target> (685)
JAK

>  <Form> (685)
Free Base

>  <CAS> (685)
1206161-97-8

>  <URL> (685)
http://www.selleckchem.com/products/filgotinib.html

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/03032216422D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (686)
2878

>  <Formula> (686)
C15H17ClIN3O3

>  <MolWeight> (686)
449.67125

>  <Cat> (686)
S7331

>  <Name> (686)
K-Ras(G12C) inhibitor 12

>  <Synonyms> (686)
N/A

>  <Target> (686)
Rho

>  <Form> (686)
Free Base

>  <CAS> (686)
1469337-95-8

>  <URL> (686)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-12.html

$$$$
AGK 2.cdx
csChFnd80/03032216422D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.8229    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    3.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5828    1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3426    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8451    3.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6965    4.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5427    4.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9382    4.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6294    6.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9205    7.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    7.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8294    6.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6471    3.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0470    3.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7382    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0297    6.1029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4297    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6699    3.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1903    4.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1150    5.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214    5.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921    6.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814    7.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2293    4.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    4.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685    3.0479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8529    8.5627    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  3  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
  1 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (687)
2880

>  <Formula> (687)
C23H13Cl2N3O2

>  <MolWeight> (687)
434.27422

>  <Cat> (687)
S7577

>  <Name> (687)
AGK2

>  <Synonyms> (687)
N/A

>  <Target> (687)
Sirtuin

>  <Form> (687)
Free Base

>  <CAS> (687)
304896-28-4

>  <URL> (687)
http://www.selleckchem.com/products/agk2.html

$$$$
Abscisic acid.cdx
csChFnd80/03032216422D

 19 19  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  1  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
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    1.1101    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
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  2  0  0  0  0
  5 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
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (688)
2882

>  <Formula> (688)
C15H20O4

>  <MolWeight> (688)
264.3169

>  <Cat> (688)
S7594

>  <Name> (688)
Abscisic Acid (Dormin)

>  <Synonyms> (688)
Abscisin II

>  <Target> (688)
Others

>  <Form> (688)
Free Base

>  <CAS> (688)
21293-29-8

>  <URL> (688)
http://www.selleckchem.com/products/abscisic-acid-dormin.html

$$$$
URMC-099.cdx
csChFnd80/03032216422D

 32 37  0  0  0  0  0  0  0  0999 V2000
    3.6873    8.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778    7.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4850    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6989    5.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084    6.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Name> (693)
JNK inhibitor IX

>  <Synonyms> (693)
TCS JNK 5a

>  <Target> (693)
JNK

>  <Form> (693)
Free Base

>  <CAS> (693)
312917-14-9

>  <URL> (693)
http://www.selleckchem.com/products/jnk-inhibitor-ix.html

$$$$
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C30H30Cl2N4O4

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>  <Name> (694)
Nutlin-3b

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(+)-Nutlin-3

>  <Target> (694)
Mdm2

>  <Form> (694)
Free Base

>  <CAS> (694)
675576-97-3

>  <URL> (694)
http://www.selleckchem.com/products/nutlin-3b.html

$$$$
Cerdulatinib (PRT-062070).cdx
csChFnd80/03032216422D

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2910

>  <Formula> (695)
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>  <Cat> (695)
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>  <Name> (695)
Cerdulatinib (PRT062070, PRT2070)

>  <Synonyms> (695)
N/A

>  <Target> (695)
JAK

>  <Form> (695)
Hydrochloride

>  <CAS> (695)
1369761-01-2

>  <URL> (695)
http://www.selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

$$$$
RG7388.cdx
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Idasanutlin (RG-7388)

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Mdm2

>  <Form> (696)
Free Base

>  <CAS> (696)
1229705-06-9

>  <URL> (696)
http://www.selleckchem.com/products/idasanutlin-rg-7388.html

$$$$
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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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ML141.cdx
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71203-35-5

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http://www.selleckchem.com/products/ml141.html

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656820-32-5

>  <URL> (700)
http://www.selleckchem.com/products/reversine.html

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1056901-62-2

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717906-29-1

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http://www.selleckchem.com/products/pf-431396.html

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M  END
>  <Mol_ID> (705)
2942

>  <Formula> (705)
C20H21F3N8O3S

>  <MolWeight> (705)
510.4927496

>  <Cat> (705)
S7654

>  <Name> (705)
Defactinib (VS-6063, PF-04554878)

>  <Synonyms> (705)
VS-6063, PF-04554878

>  <Target> (705)
FAK

>  <Form> (705)
Free Base

>  <CAS> (705)
1073154-85-4

>  <URL> (705)
http://www.selleckchem.com/products/defactinib.html

$$$$
TAI-1.cdx
csChFnd80/03032216422D

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M  END
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2943

>  <Formula> (706)
C24H21N3O3S

>  <MolWeight> (706)
431.50684

>  <Cat> (706)
S7495

>  <Name> (706)
TAI-1

>  <Synonyms> (706)
N/A

>  <Target> (706)
Microtubule Associated

>  <Form> (706)
Free Base

>  <CAS> (706)
1334921-03-7

>  <URL> (706)
http://www.selleckchem.com/products/tai-1.html

$$$$
Poziotinib (HM781-36B, NOV120101).cdx
csChFnd80/03032216422D

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>  <Mol_ID> (707)
2947

>  <Formula> (707)
C23H21Cl2FN4O3

>  <MolWeight> (707)
491.3422432

>  <Cat> (707)
S7358

>  <Name> (707)
Poziotinib (HM781-36B)

>  <Synonyms> (707)
NOV120101

>  <Target> (707)
EGFR

>  <Form> (707)
Free Base

>  <CAS> (707)
1092364-38-9

>  <URL> (707)
http://www.selleckchem.com/products/poziotinib-hm781-36b.html

$$$$
LY2584702.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (708)
2948

>  <Formula> (708)
C21H19F4N7

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LY2584702

>  <Synonyms> (708)
N/A

>  <Target> (708)
S6 Kinase

>  <Form> (708)
Free Base

>  <CAS> (708)
1082949-67-4

>  <URL> (708)
http://www.selleckchem.com/products/ly2584702.html

$$$$
PI-3065.cdx
csChFnd80/03032216422D

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PI3K

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Free Base

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955977-50-1

>  <URL> (709)
http://www.selleckchem.com/products/pi-3065.html

$$$$
GKT137831.cdx
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Free Base

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1218942-37-0

>  <URL> (710)
http://www.selleckchem.com/products/gkt137831.html

$$$$
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>  <Cat> (711)
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N/A

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GSK-3

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>  <CAS> (711)
188011-69-0

>  <URL> (711)
http://www.selleckchem.com/products/bikinin.html

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>  <CAS> (712)
162520-00-5

>  <URL> (712)
http://www.selleckchem.com/products/salirasib.html

$$$$
LFM-A13.cdx
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>  <Formula> (713)
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BTK

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244240-24-2

>  <URL> (713)
http://www.selleckchem.com/products/lfm-a13.html

$$$$
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148408-66-6

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863127-77-9

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M  END
>  <Mol_ID> (725)
3001

>  <Formula> (725)
C26H24N6O2S2

>  <MolWeight> (725)
516.63776

>  <Cat> (725)
S7792

>  <Name> (725)
SRT2104 (GSK2245840)

>  <Synonyms> (725)
N/A

>  <Target> (725)
Sirtuin

>  <Form> (725)
Free Base

>  <CAS> (725)
1093403-33-8

>  <URL> (725)
http://www.selleckchem.com/products/srt2104-gsk2245840.html

$$$$
Afatinib dimaleate.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (726)
3005

>  <Formula> (726)
C32H33ClFN5O11

>  <MolWeight> (726)
718.0827232

>  <Cat> (726)
S7810

>  <Name> (726)
Afatinib (BIBW2992) Dimaleate

>  <Synonyms> (726)
N/A

>  <Target> (726)
EGFR

>  <Form> (726)
Dimaleate

>  <CAS> (726)
850140-73-7

>  <URL> (726)
http://www.selleckchem.com/products/afatinib-bibw2992-dimaleate.html

$$$$
Afuresertib £¨GSK2110183).cdx
csChFnd80/03032216422D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (727)
3008

>  <Formula> (727)
C18H17Cl2FN4OS

>  <MolWeight> (727)
427.3231832

>  <Cat> (727)
S7521

>  <Name> (727)
Afuresertib (GSK2110183)

>  <Synonyms> (727)
N/A

>  <Target> (727)
Akt

>  <Form> (727)
Free Base

>  <CAS> (727)
1047644-62-1

>  <URL> (727)
http://www.selleckchem.com/products/afuresertib-gsk2110183.html

$$$$
GNE-317.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (728)
3009

>  <Formula> (728)
C19H22N6O3S

>  <MolWeight> (728)
414.48138

>  <Cat> (728)
S7798

>  <Name> (728)
GNE-317

>  <Synonyms> (728)
N/A

>  <Target> (728)
PI3K

>  <Form> (728)
Free Base

>  <CAS> (728)
1394076-92-6

>  <URL> (728)
http://www.selleckchem.com/products/gne-317.html

$$$$
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JNK

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22862-76-6

>  <URL> (729)
http://www.selleckchem.com/products/anisomycin.html

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mTOR

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Free Base

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326914-06-1

>  <URL> (730)
http://www.selleckchem.com/products/mhy1485.html

$$$$
ERK5-IN-1.cdx
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Free Base

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218924-25-5

>  <URL> (733)
http://www.selleckchem.com/products/knk437.html

$$$$
cyclo(RGDfK).cdx
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Cyclo (-RGDfK)

>  <Synonyms> (734)
N/A

>  <Target> (734)
Integrin

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Free Base

>  <CAS> (734)
161552-03-0

>  <URL> (734)
http://www.selleckchem.com/products/cyclo-rgdfk.html

$$$$
XL147.cdx
csChFnd80/03032216422D

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>  <Formula> (735)
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>  <Target> (735)
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Free Base

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934526-89-3

>  <URL> (735)
http://www.selleckchem.com/products/pilaralisib-xl147.html

$$$$
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>  <Mol_ID> (736)
3028

>  <Formula> (736)
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>  <MolWeight> (736)
556.40062

>  <Cat> (736)
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>  <Name> (736)
VER155008

>  <Synonyms> (736)
C07

>  <Target> (736)
HSP (e.g. HSP90)

>  <Form> (736)
Free Base

>  <CAS> (736)
1134156-31-2

>  <URL> (736)
http://www.selleckchem.com/products/ver155008.html

$$$$
ARRY-614.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (737)
3029

>  <Formula> (737)
C31H33FN6O3

>  <MolWeight> (737)
556.6305232

>  <Cat> (737)
S7799

>  <Name> (737)
Pexmetinib (ARRY-614)

>  <Synonyms> (737)
N/A

>  <Target> (737)
p38 MAPK

>  <Form> (737)
Free Base

>  <CAS> (737)
945614-12-0

>  <URL> (737)
http://www.selleckchem.com/products/pexmetinib-arry-614.html

$$$$
LY3009120.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (738)
3031

>  <Formula> (738)
C23H29FN6O

>  <MolWeight> (738)
424.5143632

>  <Cat> (738)
S7842

>  <Name> (738)
LY3009120

>  <Synonyms> (738)
N/A

>  <Target> (738)
Raf

>  <Form> (738)
Free Base

>  <CAS> (738)
1454682-72-4

>  <URL> (738)
http://www.selleckchem.com/products/ly3009120.html

$$$$
HTH-01-015.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (739)
3034

>  <Formula> (739)
C26H28N8O

>  <MolWeight> (739)
468.55352

>  <Cat> (739)
S7318

>  <Name> (739)
HTH-01-015

>  <Synonyms> (739)
N/A

>  <Target> (739)
AMPK

>  <Form> (739)
Free Base

>  <CAS> (739)
1613724-42-7

>  <URL> (739)
http://www.selleckchem.com/products/hth-01-015.html

$$$$
GDC-0973(XL518,RG7420.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (740)
3036

>  <Formula> (740)
C21H21F3IN3O2

>  <MolWeight> (740)
531.3100196

>  <Cat> (740)
S8041

>  <Name> (740)
Cobimetinib (GDC-0973, RG7420)

>  <Synonyms> (740)
XL518

>  <Target> (740)
MEK

>  <Form> (740)
Free Base

>  <CAS> (740)
934660-93-2

>  <URL> (740)
http://www.selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

$$$$
BVD-523.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (741)
3037

>  <Formula> (741)
C21H22Cl2N4O2

>  <MolWeight> (741)
433.33098

>  <Cat> (741)
S7854

>  <Name> (741)
Ulixertinib (BVD-523, VRT752271)

>  <Synonyms> (741)
N/A

>  <Target> (741)
ERK

>  <Form> (741)
Free Base

>  <CAS> (741)
869886-67-9

>  <URL> (741)
http://www.selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
Dorsomorphin.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (742)
3040

>  <Formula> (742)
C24H25N5O

>  <MolWeight> (742)
399.4882

>  <Cat> (742)
S7840

>  <Name> (742)
Dorsomorphin (Compound C)

>  <Synonyms> (742)
Compound C, BML-275

>  <Target> (742)
AMPK

>  <Form> (742)
Free Base

>  <CAS> (742)
866405-64-3

>  <URL> (742)
http://www.selleckchem.com/products/dorsomorphin.html

$$$$
E3330.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (743)
3042

>  <Formula> (743)
C21H30O6

>  <MolWeight> (743)
378.4593

>  <Cat> (743)
S7445

>  <Name> (743)
E3330

>  <Synonyms> (743)
N/A

>  <Target> (743)
DNA/RNA Synthesis

>  <Form> (743)
Free Base

>  <CAS> (743)
136164-66-4

>  <URL> (743)
http://www.selleckchem.com/products/e3330.html

$$$$
Cilengitide (EMD 121974).cdx
csChFnd80/03032216422D

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Cilengitide trifluoroacetate

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Integrin

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Trifluoroacetat

>  <CAS> (744)
188968-51-6

>  <URL> (744)
http://www.selleckchem.com/products/cilengitide-emd-121974-nsc-707544.html

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181223-80-3

>  <URL> (745)
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STAT

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Free Base

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83280-65-3

>  <URL> (746)
http://www.selleckchem.com/products/napabucasin-bbi608.html

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939981-39-2

>  <URL> (747)
http://www.selleckchem.com/products/rg-7112.html

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>  <Target> (748)
JAK

>  <Form> (748)
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>  <CAS> (748)
944118-01-8

>  <URL> (748)
http://www.selleckchem.com/products/peficitinb-asp015k-jnj-54781532.html

$$$$
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Entrectinib (RXDX-101)

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NMS-E628

>  <Target> (749)
Trk receptor

>  <Form> (749)
Free Base

>  <CAS> (749)
1108743-60-7

>  <URL> (749)
http://www.selleckchem.com/products/entrectinib-rxdx-101.html

$$$$
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946128-88-7

>  <URL> (750)
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1802088-50-1

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459147-39-8

>  <URL> (754)
http://www.selleckchem.com/products/sw033291.html

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896720-20-0

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AZD3759

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EGFR

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Free Base

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1626387-80-1

>  <URL> (757)
http://www.selleckchem.com/products/azd3759.html

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N/A

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PI3K

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Free Base

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934493-76-2

>  <URL> (758)
http://www.selleckchem.com/products/voxtalisib-xl765-sar245409.html

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LJI308.cdx
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LJI308

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S6 Kinase

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Free Base

>  <CAS> (759)
1627709-94-7

>  <URL> (759)
http://www.selleckchem.com/products/lji308.html

$$$$
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M  END
>  <Mol_ID> (760)
3089

>  <Formula> (760)
C27H21F3N8O

>  <MolWeight> (760)
530.5038496

>  <Cat> (760)
S8134

>  <Name> (760)
Radotinib

>  <Synonyms> (760)
IY-5511

>  <Target> (760)
Bcr-Abl

>  <Form> (760)
Free Base

>  <CAS> (760)
926037-48-1

>  <URL> (760)
http://www.selleckchem.com/products/radotinib.html

$$$$
Ripasudil (K-115) hydrochloride dihydrate.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (761)
3090

>  <Formula> (761)
C15H23ClFN3O4S

>  <MolWeight> (761)
395.8772232

>  <Cat> (761)
S7995

>  <Name> (761)
Ripasudil (K-115)

>  <Synonyms> (761)
N/A

>  <Target> (761)
ROCK

>  <Form> (761)
Hydrochloride dihydrate

>  <CAS> (761)
887375-67-9

>  <URL> (761)
http://www.selleckchem.com/products/ripasudil-k-115.html

$$$$
GNF-7.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (762)
3095

>  <Formula> (762)
C28H24F3N7O2

>  <MolWeight> (762)
547.5310696

>  <Cat> (762)
S8140

>  <Name> (762)
GNF-7

>  <Synonyms> (762)
N/A

>  <Target> (762)
Bcr-Abl

>  <Form> (762)
Free Base

>  <CAS> (762)
839706-07-9

>  <URL> (762)
http://www.selleckchem.com/products/gnf-7.html

$$$$
NSC59984.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (763)
3096

>  <Formula> (763)
C12H15N3O4

>  <MolWeight> (763)
265.2652

>  <Cat> (763)
S8106

>  <Name> (763)
NSC59984

>  <Synonyms> (763)
N/A

>  <Target> (763)
p53

>  <Form> (763)
Free Base

>  <CAS> (763)
803647-40-7

>  <URL> (763)
http://www.selleckchem.com/products/nsc59984.html

$$$$
Cucurbitacin B.cdx
csChFnd80/03032216422D

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6199-67-3

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911417-87-3

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111540-00-2

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http://www.selleckchem.com/products/sta-21.html

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>  <Mol_ID> (768)
3112

>  <Formula> (768)
C30H28N6O6S4

>  <MolWeight> (768)
696.83992

>  <Cat> (768)
S8068

>  <Name> (768)
Chaetocin

>  <Synonyms> (768)
N/A

>  <Target> (768)
Histone Methyltransferase

>  <Form> (768)
Free Base

>  <CAS> (768)
28097-03-2

>  <URL> (768)
http://www.selleckchem.com/products/chaetocin.html

$$$$
BEC Hydrochloride.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (769)
3114

>  <Formula> (769)
C5H13BClNO4S

>  <MolWeight> (769)
229.49002

>  <Cat> (769)
S7929

>  <Name> (769)
BEC Hydrochloride

>  <Synonyms> (769)
N/A

>  <Target> (769)
Others

>  <Form> (769)
hydrochloride salt

>  <CAS> (769)
222638-67-7

>  <URL> (769)
http://www.selleckchem.com/products/bec-hydrochloride.html

$$$$
LJH685.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (770)
3117

>  <Formula> (770)
C22H21F2N3O

>  <MolWeight> (770)
381.4184464

>  <Cat> (770)
S7870

>  <Name> (770)
LJH685

>  <Synonyms> (770)
N/A

>  <Target> (770)
S6 Kinase

>  <Form> (770)
Free Base

>  <CAS> (770)
1627710-50-2

>  <URL> (770)
http://www.selleckchem.com/products/ljh685.html

$$$$
GSK2141795.cdx
csChFnd80/03032216422D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (771)
3118

>  <Formula> (771)
C18H16Cl2F2N4O2

>  <MolWeight> (771)
429.2480464

>  <Cat> (771)
S7492

>  <Name> (771)
Uprosertib (GSK2141795)

>  <Synonyms> (771)
GSK795

>  <Target> (771)
Akt

>  <Form> (771)
Free Base

>  <CAS> (771)
1047634-65-0

>  <URL> (771)
http://www.selleckchem.com/products/gsk2141795.html

$$$$
Wnt agonist 1 HCl.cdx
csChFnd80/03032216422D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (772)
3119

>  <Formula> (772)
C19H19ClN4O3

>  <MolWeight> (772)
386.83216

>  <Cat> (772)
S8178

>  <Name> (772)
Wnt agonist 1

>  <Synonyms> (772)
N/A

>  <Target> (772)
Wnt/beta-catenin

>  <Form> (772)
Hydrochloride

>  <CAS> (772)
853220-52-7(free-base)

>  <URL> (772)
http://www.selleckchem.com/products/wnt-agonist-1.html

$$$$
ON123300.cdx
csChFnd80/03032216422D

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122520-85-8

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3128

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C38H40N10

>  <MolWeight> (777)
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>  <Cat> (777)
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>  <Target> (777)
p53

>  <Form> (777)
Free Base

>  <CAS> (777)
81624-55-7

>  <URL> (777)
http://www.selleckchem.com/products/nsc348884.html

$$$$
Oclacitinib maleate.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (778)
3129

>  <Formula> (778)
C19H27N5O6S

>  <MolWeight> (778)
453.51258

>  <Cat> (778)
S8195

>  <Name> (778)
Oclacitinib maleate

>  <Synonyms> (778)
PF-03394197

>  <Target> (778)
JAK

>  <Form> (778)
Free Base

>  <CAS> (778)
1640292-55-2

>  <URL> (778)
http://www.selleckchem.com/products/oclacitinib-maleate.html

$$$$
MLN2480.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (779)
3131

>  <Formula> (779)
C17H12Cl2F3N7O2S

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506.2890896

>  <Cat> (779)
S7121

>  <Name> (779)
MLN2480

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BIIB-024

>  <Target> (779)
Raf

>  <Form> (779)
Free Base

>  <CAS> (779)
1096708-71-2

>  <URL> (779)
http://www.selleckchem.com/products/mln2480.html

$$$$
AG-120 (Ivosidenib).cdx
csChFnd80/03032216422D

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3136

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C28H22ClF3N6O3

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>  <Target> (780)
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>  <Form> (780)
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>  <CAS> (780)
1448347-49-6

>  <URL> (780)
http://www.selleckchem.com/products/ag-120-Ivosidenib.html

$$$$
AS1842856.cdx
csChFnd80/03032216422D

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1550008-55-3

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AMPK

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738606-46-7

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http://www.selleckchem.com/products/etc-1002.html

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Pluripotin (SC1)

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ERK

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839707-37-8

>  <URL> (787)
http://www.selleckchem.com/products/pluripotin-sc1.html

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Raf

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1393465-84-3

>  <URL> (789)
http://www.selleckchem.com/products/plx7904.html

$$$$
BI-78D3.cdx
csChFnd80/03032216422D

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N/A

>  <Target> (790)
JNK

>  <Form> (790)
Free Base

>  <CAS> (790)
883065-90-5

>  <URL> (790)
http://www.selleckchem.com/products/bi-78d3.html

$$$$
NQDI-1.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (791)
3190

>  <Formula> (791)
C19H13NO4

>  <MolWeight> (791)
319.31082

>  <Cat> (791)
S8289

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NQDI-1

>  <Synonyms> (791)
N/A

>  <Target> (791)
Caspase

>  <Form> (791)
Free Base

>  <CAS> (791)
175026-96-7

>  <URL> (791)
http://www.selleckchem.com/products/nqdi-1.html

$$$$
Kobe0065.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (792)
3196

>  <Formula> (792)
C15H11ClF3N5O4S

>  <MolWeight> (792)
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>  <Cat> (792)
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>  <Name> (792)
Kobe0065

>  <Synonyms> (792)
N/A

>  <Target> (792)
Rho

>  <Form> (792)
Free Base

>  <CAS> (792)
436133-68-5

>  <URL> (792)
http://www.selleckchem.com/products/kobe0065.html

$$$$
Olmutinib (HM61713, BI 1482694).cdx
csChFnd80/03032216422D

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>  <Mol_ID> (793)
3198

>  <Formula> (793)
C26H26N6O2S

>  <MolWeight> (793)
486.58864

>  <Cat> (793)
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>  <Name> (793)
Olmutinib (HM61713, BI 1482694)

>  <Synonyms> (793)
BI 1482694, HM61713, HM71224

>  <Target> (793)
EGFR

>  <Form> (793)
Free Base

>  <CAS> (793)
1353550-13-6

>  <URL> (793)
http://www.selleckchem.com/products/olmutinib-hm61713-bi-1482694.html

$$$$
FOMEPIZOLE (fomepizole).cdx
csChFnd80/03032216422D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.8780    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    0.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761    2.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
>  <Mol_ID> (794)
3199

>  <Formula> (794)
C4H6N2

>  <MolWeight> (794)
82.10384

>  <Cat> (794)
S1717

>  <Name> (794)
Fomepizole (Antizol)

>  <Synonyms> (794)
4-methylpyrazole, Antizol, Antizol-Vet

>  <Target> (794)
5-alpha Reductase

>  <Form> (794)
Free Base

>  <CAS> (794)
7554-65-6

>  <URL> (794)
http://www.selleckchem.com/products/Fomepizole(Antizol).html

$$$$
S4606 Glutathione.cdx
csChFnd80/03032216422D

 20 19  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  2  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
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  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    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    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
   14.5492    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  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  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 13  2  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
 17 19  2  0  0  0  0
 14 20  2  0  0  0  0
M  END
>  <Mol_ID> (795)
3200

>  <Formula> (795)
C10H17N3O6S

>  <MolWeight> (795)
307.32348

>  <Cat> (795)
S4606

>  <Name> (795)
Glutathione

>  <Synonyms> (795)
Isethion, Glutathion, Tathion

>  <Target> (795)
Others

>  <Form> (795)
Free Base

>  <CAS> (795)
70-18-8

>  <URL> (795)
http://www.selleckchem.com/products/glutathione.html

$$$$
IQ-1.cdx
csChFnd80/03032216422D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   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
    8.4870    5.6000    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
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   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
    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
    6.0622    8.4000    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
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  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 18  2  0  0  0  0
 18 11  1  0  0  0  0
 17 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 18  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (796)
3202

>  <Formula> (796)
C21H22N4O2

>  <MolWeight> (796)
362.42498

>  <Cat> (796)
S8248

>  <Name> (796)
IQ-1

>  <Synonyms> (796)
N/A

>  <Target> (796)
Wnt/beta-catenin

>  <Form> (796)
Free Base

>  <CAS> (796)
331001-62-8

>  <URL> (796)
http://www.selleckchem.com/products/iq-1.html

$$$$
TRx0237 (LMTX).cdx
csChFnd80/03032216422D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.4100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.4100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    1.4000    0.0000 C   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
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8478    1.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2478    1.4082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2478    2.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2478    0.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6478    1.4082    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
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (797)
3209

>  <Formula> (797)
C18H27N3O6S3

>  <MolWeight> (797)
477.61848

>  <Cat> (797)
S7762

>  <Name> (797)
TRx0237 (LMTX) mesylate

>  <Synonyms> (797)
N/A

>  <Target> (797)
Microtubule Associated

>  <Form> (797)
Dimesylate

>  <CAS> (797)
1236208-20-0

>  <URL> (797)
http://www.selleckchem.com/products/trx0237-lmtx.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/03032216422D

 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
   12.1058    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3525    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    2.2144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9535    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   19.3779    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (798)
3210

>  <Formula> (798)
C29H50O2

>  <MolWeight> (798)
430.7061

>  <Cat> (798)
S4686

>  <Name> (798)
Vitamin E

>  <Synonyms> (798)
	Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (798)
COX,VEGFR

>  <Form> (798)
Free Base

>  <CAS> (798)
21590

>  <URL> (798)
http://www.selleckchem.com/products/vitamin-e.html

$$$$
LY3023414.cdx
csChFnd80/03032216422D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    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
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>  <Formula> (799)
C23H26N4O3

>  <MolWeight> (799)
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>  <Cat> (799)
S8322

>  <Name> (799)
LY3023414

>  <Synonyms> (799)
GTPL8918

>  <Target> (799)
Akt

>  <Form> (799)
Free Base

>  <CAS> (799)
1386874-06-1

>  <URL> (799)
http://www.selleckchem.com/products/ly3023414.html

$$$$
Selonsertib (GS-4997).cdx
csChFnd80/03032216422D

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>  <Mol_ID> (800)
3223

>  <Formula> (800)
C24H24FN7O

>  <MolWeight> (800)
445.4920632

>  <Cat> (800)
S8292

>  <Name> (800)
Selonsertib (GS-4997)

>  <Synonyms> (800)
N/A

>  <Target> (800)
Caspase

>  <Form> (800)
Free Base

>  <CAS> (800)
1448428-04-3

>  <URL> (800)
http://www.selleckchem.com/products/selonsertib-gs-4997.html

$$$$
S4706 Eugenol.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (801)
3224

>  <Formula> (801)
C10H12O2

>  <MolWeight> (801)
164.20108

>  <Cat> (801)
S4706

>  <Name> (801)
Eugenol

>  <Synonyms> (801)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (801)
Others

>  <Form> (801)
Free Base

>  <CAS> (801)
97-53-0

>  <URL> (801)
http://www.selleckchem.com/products/eugenol.html

$$$$
ÐÂ½¨ CS ChemDraw Drawing.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (802)
3226

>  <Formula> (802)
C23H22N4O3S2

>  <MolWeight> (802)
466.57578

>  <Cat> (802)
S8299

>  <Name> (802)
HA15

>  <Synonyms> (802)
N/A

>  <Target> (802)
Others

>  <Form> (802)
Free Base

>  <CAS> (802)
1609402-14-3

>  <URL> (802)
http://www.selleckchem.com/products/ha15.html

$$$$
PRIMA-1.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (803)
3231

>  <Formula> (803)
C9H15NO3

>  <MolWeight> (803)
185.2203

>  <Cat> (803)
S7723

>  <Name> (803)
PRIMA-1

>  <Synonyms> (803)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (803)
p53

>  <Form> (803)
Free Base

>  <CAS> (803)
5608-24-2

>  <URL> (803)
http://www.selleckchem.com/products/prima-1.html

$$$$
LY333531.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (804)
3233

>  <Formula> (804)
C28H29ClN4O3

>  <MolWeight> (804)
505.00786

>  <Cat> (804)
S7663

>  <Name> (804)
LY333531 HCl

>  <Synonyms> (804)
Ruboxistaurin

>  <Target> (804)
PKC

>  <Form> (804)
hydrochloride

>  <CAS> (804)
169939-93-9

>  <URL> (804)
http://www.selleckchem.com/products/ly333531.html

$$$$
FRAX486.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (805)
3234

>  <Formula> (805)
C25H23Cl2FN6O

>  <MolWeight> (805)
513.3941232

>  <Cat> (805)
S7807

>  <Name> (805)
FRAX486

>  <Synonyms> (805)
N/A

>  <Target> (805)
PAK

>  <Form> (805)
Free Base

>  <CAS> (805)
1232030-35-1

>  <URL> (805)
http://www.selleckchem.com/products/frax486.html

$$$$
VO-Ohpic.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (806)
3238

>  <Formula> (806)
C12H15N2O11V

>  <MolWeight> (806)
414.1958

>  <Cat> (806)
S8174

>  <Name> (806)
VO-Ohpic trihydrate

>  <Synonyms> (806)
N/A

>  <Target> (806)
Others

>  <Form> (806)
trihydrate

>  <CAS> (806)
476310-60-8

>  <URL> (806)
http://www.selleckchem.com/products/vo-ohpic.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/03032216422D

 12 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (807)
3241

>  <Formula> (807)
C8H12O4

>  <MolWeight> (807)
172.17848

>  <Cat> (807)
S4712

>  <Name> (807)
Diethylmaleate

>  <Target> (807)
Others

>  <Form> (807)
Free Base

>  <CAS> (807)
141-05-9

>  <URL> (807)
http://www.selleckchem.com/products/diethylmaleate.html

$$$$
EAI045.cdx
csChFnd80/03032216422D

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3243

>  <Formula> (808)
C19H14FN3O3S

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S8242

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EAI045

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N/A

>  <Target> (808)
EGFR

>  <Form> (808)
Free Base

>  <CAS> (808)
1942114-09-1

>  <URL> (808)
http://www.selleckchem.com/products/eai045.html

$$$$
Shikonin.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (809)
3245

>  <Formula> (809)
C16H16O5

>  <MolWeight> (809)
288.29524

>  <Cat> (809)
S8279

>  <Name> (809)
Shikonin

>  <Synonyms> (809)
N/A

>  <Target> (809)
Others

>  <Form> (809)
Free Base

>  <CAS> (809)
517-89-5

>  <URL> (809)
http://www.selleckchem.com/products/shikonin.html

$$$$
KYA1797K.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (810)
3247

>  <Formula> (810)
C17H11KN2O6S2

>  <MolWeight> (810)
442.50734

>  <Cat> (810)
S8327

>  <Name> (810)
KYA1797K

>  <Synonyms> (810)
N/A

>  <Target> (810)
Wnt/beta-catenin

>  <Form> (810)
potassium salt

>  <CAS> (810)
1956356-56-1

>  <URL> (810)
http://www.selleckchem.com/products/kya1797k.html

$$$$
AZD8835.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (811)
3248

>  <Formula> (811)
C22H31N9O3

>  <MolWeight> (811)
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>  <Cat> (811)
S7966

>  <Name> (811)
AZD8835

>  <Synonyms> (811)
N/A

>  <Target> (811)
PI3K

>  <Form> (811)
Free Base

>  <CAS> (811)
1620576-64-8

>  <URL> (811)
http://www.selleckchem.com/products/azd8835.html

$$$$
Necrosulfonamide.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (812)
3249

>  <Formula> (812)
C18H15N5O6S2

>  <MolWeight> (812)
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>  <Cat> (812)
S8251

>  <Name> (812)
Necrosulfonamide

>  <Synonyms> (812)
N/A

>  <Target> (812)
Others

>  <Form> (812)
Free Base

>  <CAS> (812)
1360614-48-7

>  <URL> (812)
http://www.selleckchem.com/products/necrosulfonamide.html

$$$$
APS-2-79.cdx
csChFnd80/03032216422D

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hydrochloride

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>  <URL> (813)
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EGFR

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>  <URL> (814)
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1271022-90-2

>  <URL> (815)
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   14.5492    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 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
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 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> (817)
3270

>  <Formula> (817)
C22H15F3N4O2

>  <MolWeight> (817)
424.3753096

>  <Cat> (817)
S8189

>  <Name> (817)
BAW2881 (NVP-BAW2881)

>  <Synonyms> (817)
N/A

>  <Target> (817)
VEGFR

>  <Form> (817)
Free Base

>  <CAS> (817)
861875-60-7

>  <URL> (817)
http://www.selleckchem.com/products/baw2881-nvp-baw2881.html

$$$$
Leukadherin-1.cdx
csChFnd80/03032216422D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.4249   16.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4249   15.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6373   14.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8498   15.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8498   16.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6373   17.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125   14.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125   13.2332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798   12.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125   11.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   11.0788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3451   12.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484   12.8429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766   12.8429    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6896    9.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590    8.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5590    7.4548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    6.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747    6.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284    8.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047    5.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    4.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (818)
3271

>  <Formula> (818)
C22H15NO4S2

>  <MolWeight> (818)
421.4888

>  <Cat> (818)
S8306

>  <Name> (818)
Leukadherin-1

>  <Synonyms> (818)
N/A

>  <Target> (818)
Integrin

>  <Form> (818)
Free Base

>  <CAS> (818)
344897-95-6

>  <URL> (818)
http://www.selleckchem.com/products/leukadherin-1.html

$$$$
Pamapimod.cdx
csChFnd80/03032216422D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
  7 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 23 29  1  0  0  0  0
M  END
>  <Mol_ID> (819)
3274

>  <Formula> (819)
C19H20F2N4O4

>  <MolWeight> (819)
406.3833064

>  <Cat> (819)
S8125

>  <Name> (819)
Pamapimod (R-1503, Ro4402257)

>  <Synonyms> (819)
N/A

>  <Target> (819)
p38 MAPK

>  <Form> (819)
Free Base

>  <CAS> (819)
449811-01-2

>  <URL> (819)
http://www.selleckchem.com/products/pamapimod-r-1503-ro4402257.html

$$$$
Alantolactone.cdx
csChFnd80/03032216422D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    0.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  1  0  0  0
  5 14  1  1  0  0  0
  3 15  1  1  0  0  0
 12 16  2  0  0  0  0
 11 17  2  0  0  0  0
  9 18  1  6  0  0  0
  8 19  1  6  0  0  0
M  END
>  <Mol_ID> (820)
3275

>  <Formula> (820)
C15H20O2

>  <MolWeight> (820)
232.3181

>  <Cat> (820)
S8318

>  <Name> (820)
Alantolactone

>  <Synonyms> (820)
helenin, helenine, Eupatal

>  <Target> (820)
Others

>  <Form> (820)
Free Base

>  <CAS> (820)
546-43-0

>  <URL> (820)
http://www.selleckchem.com/products/alantolactone.html

$$$$
ML390.cdx
csChFnd80/03032216422D

 29 31  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
    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
    2.4249    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
    8.4870    2.1000    0.0000 N   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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
   18.1865    0.7000    0.0000 C   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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    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 14  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 17 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 18  1  0  0  0  0
  7 26  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
M  END
>  <Mol_ID> (821)
3276

>  <Formula> (821)
C21H21F3N2O3

>  <MolWeight> (821)
406.3982496

>  <Cat> (821)
S8382

>  <Name> (821)
ML390

>  <Synonyms> (821)
N/A

>  <Target> (821)
Dehydrogenase

>  <Form> (821)
Free Base

>  <URL> (821)
http://www.selleckchem.com/products/ml390.html

$$$$
SKL2001.cdx
csChFnd80/03032216422D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    4.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (822)
3277

>  <Formula> (822)
C14H14N4O3

>  <MolWeight> (822)
286.28596

>  <Cat> (822)
S8320

>  <Name> (822)
SKL2001

>  <Synonyms> (822)
N/A

>  <Target> (822)
Wnt/beta-catenin

>  <Form> (822)
Free Base

>  <CAS> (822)
909089-13-0

>  <URL> (822)
http://www.selleckchem.com/products/skl2001.html

$$$$
untitled.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (823)
3281

>  <Formula> (823)
C38H47ClN4O4

>  <MolWeight> (823)
659.25718

>  <Cat> (823)
S7875

>  <Name> (823)
NVP-CGM097

>  <Synonyms> (823)
CGM-097, CGM 097, CGM 097, NVP CGM097

>  <Target> (823)
E3 Ligase

>  <Form> (823)
Free Base

>  <CAS> (823)
1313363-54-0

>  <URL> (823)
http://www.selleckchem.com/products/nvp-cgm097.html

$$$$
GSK269962.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (824)
3287

>  <Formula> (824)
C29H31ClN8O5

>  <MolWeight> (824)
607.06004

>  <Cat> (824)
S7687

>  <Name> (824)
GSK269962 HCl

>  <Synonyms> (824)
GSK 269962, GSK-269962, GSK269962A, GSK 269962A, GSK-269962A, GSK269962B

>  <Target> (824)
ROCK

>  <Form> (824)
hydrochloride

>  <CAS> (824)
850664-21-0(free base)

>  <URL> (824)
http://www.selleckchem.com/products/gsk269962.html

$$$$
ARRY-380 (ONT-380, Irbinitinib).cdx
csChFnd80/03032216422D

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c-Met

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1206799-15-6

>  <URL> (826)
http://www.selleckchem.com/products/ly2801653-merestinib.html

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1382979-44-3

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http://www.selleckchem.com/products/gdc-0084.html

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>  <URL> (828)
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$$$$
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ML-7 HCl

>  <Synonyms> (829)
N/A

>  <Target> (829)
Others

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hydrochloride

>  <CAS> (829)
110448-33-4

>  <URL> (829)
http://www.selleckchem.com/products/ml-7.html

$$$$
CC-115.cdx
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>  <Mol_ID> (830)
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C16H16N8O

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CC-115

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N/A

>  <Target> (830)
DNA-PK

>  <Form> (830)
Free Base

>  <CAS> (830)
1228013-15-7

>  <URL> (830)
http://www.selleckchem.com/products/cc-115.html

$$$$
CZ415.cdx
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3307

>  <Formula> (831)
C22H29N5O4S

>  <MolWeight> (831)
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CZ415

>  <Synonyms> (831)
N/A

>  <Target> (831)
mTOR

>  <Form> (831)
Free Base

>  <CAS> (831)
1429639-50-8

>  <URL> (831)
http://www.selleckchem.com/products/cz415.html

$$$$
Apoptozole.cdx
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>  <Formula> (832)
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Apoptozole

>  <Synonyms> (832)
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>  <Target> (832)
HSP

>  <Form> (832)
Free Base

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1054543-47-3

>  <URL> (832)
http://www.selleckchem.com/products/apoptozole.html

$$$$
Y-39983 HCl.cdx
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M  END
>  <Mol_ID> (833)
3314

>  <Formula> (833)
C16H18Cl2N4O

>  <MolWeight> (833)
353.24632

>  <Cat> (833)
S7935

>  <Name> (833)
Y-39983 HCl

>  <Synonyms> (833)
Y-33075 HCl

>  <Target> (833)
ROCK

>  <Form> (833)
dihydrochloride

>  <CAS> (833)
173897-44-4

>  <URL> (833)
http://www.selleckchem.com/products/y-39983-hcl.html

$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (834)
3315

>  <Formula> (834)
C10H17NO3

>  <MolWeight> (834)
199.24688

>  <Cat> (834)
S7724

>  <Name> (834)
APR-246 (PRIMA-1MET)

>  <Synonyms> (834)
N/A

>  <Target> (834)
p53

>  <Form> (834)
Free Base

>  <CAS> (834)
5291-32-7

>  <URL> (834)
http://www.selleckchem.com/products/apr-246-prima-1met.html

$$$$
ZINC00881524 (ROCK inhibitor).cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (835)
3318

>  <Formula> (835)
C21H20N2O3S

>  <MolWeight> (835)
380.4601

>  <Cat> (835)
S8448

>  <Name> (835)
ZINC00881524 (ROCK inhibitor)

>  <Synonyms> (835)
N/A

>  <Target> (835)
ROCK

>  <Form> (835)
Free Base

>  <CAS> (835)
557782-81-7

>  <URL> (835)
http://www.selleckchem.com/products/zinc00881524-rock-inhibitor.html

$$$$
SRT2183.cdx
csChFnd80/03032216422D

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3322

>  <Formula> (836)
C27H24N4O2S

>  <MolWeight> (836)
468.57006

>  <Cat> (836)
S8270

>  <Name> (836)
SRT2183

>  <Synonyms> (836)
N/A

>  <Target> (836)
Sirtuin

>  <Form> (836)
Free Base

>  <CAS> (836)
1001908-89-9

>  <URL> (836)
http://www.selleckchem.com/products/srt2183.html

$$$$
GSK2269557.cdx
csChFnd80/03032216422D

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3325

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C26H28N6O

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GSK2269557

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Nemiralisib

>  <Target> (837)
PI3K

>  <Form> (837)
Free Base

>  <CAS> (837)
1254036-71-9

>  <URL> (837)
http://www.selleckchem.com/products/gsk2269557.html

$$$$
Monastrol.cdx
csChFnd80/03032216422D

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3327

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C14H16N2O3S

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292.35344

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S8439

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Monastrol

>  <Synonyms> (838)
N/A

>  <Target> (838)
Kinesin

>  <Form> (838)
Free Base

>  <CAS> (838)
329689-23-8

>  <URL> (838)
http://www.selleckchem.com/products/monastrol.html

$$$$
S4741 Danshensu.cdx
csChFnd80/03032216422D

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3329

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C9H10O5

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198.1727

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S4741

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Danshensu

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Salvianic acid A

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P450

>  <Form> (839)
Free Base

>  <CAS> (839)
76822-21-4

>  <URL> (839)
http://www.selleckchem.com/products/danshensu.html

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1400W.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (840)
3336

>  <Formula> (840)
C10H17Cl2N3

>  <MolWeight> (840)
250.16808

>  <Cat> (840)
S8337

>  <Name> (840)
1400W 2HCl

>  <Synonyms> (840)
N-(3-(Aminomethyl)benzyl)acetamidine

>  <Target> (840)
Others

>  <Form> (840)
dihydrochloride

>  <CAS> (840)
214358-33-5

>  <URL> (840)
http://www.selleckchem.com/products/1400w.html

$$$$
ARQ 092.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (841)
3337

>  <Formula> (841)
C27H25ClN6

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468.9806

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S8339

>  <Name> (841)
Miransertib (ARQ 092)HCl

>  <Synonyms> (841)
Miransertib

>  <Target> (841)
Akt

>  <Form> (841)
hydrochloride

>  <CAS> (841)
1313883-00-9

>  <URL> (841)
http://www.selleckchem.com/products/arq-092.html

$$$$
KRIBB11.cdx
csChFnd80/03032216422D

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3340

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C13H12N6O2

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KRIBB11

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N/A

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HSP (e.g. HSP90)

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Free Base

>  <CAS> (842)
342639-96-7

>  <URL> (842)
http://www.selleckchem.com/products/kribb11.html

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1334493-07-0

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http://www.selleckchem.com/products/bp-1-102.html

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OTS514 hydrochloride

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TOPK

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hydrochloride

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1338540-63-8(free base)

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http://www.selleckchem.com/products/ots514.html

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925206-65-1

>  <URL> (845)
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113906-27-7

>  <URL> (846)
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1163719-56-9

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>  <Mol_ID> (851)
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>  <Formula> (851)
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>  <Cat> (851)
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BAY 1217389

>  <Synonyms> (851)
N/A

>  <Target> (851)
Kinesin

>  <Form> (851)
Free Base

>  <CAS> (851)
1554458-53-5

>  <URL> (851)
http://www.selleckchem.com/products/bay-1217389.html

$$$$
Thiomyristoyl.cdx
csChFnd80/03032216422D

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>  <Formula> (852)
C34H51N3O3S

>  <MolWeight> (852)
581.85204

>  <Cat> (852)
S8245

>  <Name> (852)
Thiomyristoyl

>  <Synonyms> (852)
TM

>  <Target> (852)
Sirtuin

>  <Form> (852)
Free Base

>  <CAS> (852)
1429749-41-6

>  <URL> (852)
http://www.selleckchem.com/products/thiomyristoyl.html

$$$$
ASP8273 (Naquotinib).cdx
csChFnd80/03032216422D

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>  <Formula> (853)
C30H42N8O3

>  <MolWeight> (853)
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>  <Cat> (853)
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>  <Name> (853)
ASP8273 (Naquotinib)

>  <Synonyms> (853)
N/A

>  <Target> (853)
EGFR

>  <Form> (853)
Free Base

>  <CAS> (853)
1448232-80-1

>  <URL> (853)
http://www.selleckchem.com/products/naquotinib-asp8273.html

$$$$
Salermide.cdx
csChFnd80/03032216422D

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Salermide

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N/A

>  <Target> (854)
Sirtuin

>  <Form> (854)
Free Base

>  <CAS> (854)
1105698-15-4

>  <URL> (854)
http://www.selleckchem.com/products/salermide.html

$$$$
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>  <Mol_ID> (855)
3365

>  <Formula> (855)
C19H15N3O2

>  <MolWeight> (855)
317.3413

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S7954

>  <Name> (855)
CP21R7 (CP21)

>  <Synonyms> (855)
N/A

>  <Target> (855)
Wnt/beta-catenin

>  <Form> (855)
Free Base

>  <CAS> (855)
125314-13-8

>  <URL> (855)
http://www.selleckchem.com/products/cp21r7-cp21.html

$$$$
S8291 Atractylenolide I.cdx
csChFnd80/03032216422D

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3367

>  <Formula> (856)
C15H18O2

>  <MolWeight> (856)
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>  <Cat> (856)
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>  <Name> (856)
Atractylenolide I

>  <Synonyms> (856)
N/A

>  <Target> (856)
Immunology & Inflammation related

>  <Form> (856)
Free Base

>  <CAS> (856)
73069-13-3
73069-13-3

>  <URL> (856)
http://www.selleckchem.com/products/atractylenolide-i.html

$$$$
Hydroxyfasudil (HA-1100).cdx
csChFnd80/03032216422D

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A   23
xH2O
M  END
>  <Mol_ID> (857)
3370

>  <Formula> (857)
C14H18ClN3O3RS

>  <MolWeight> (857)
343.82902

>  <Cat> (857)
S8208

>  <Name> (857)
Hydroxyfasudil (HA-1100)HCl

>  <Synonyms> (857)
N/A

>  <Target> (857)
ROCK

>  <Form> (857)
hydrochloride

>  <CAS> (857)
155558-32-0 (HCl salt)

>  <URL> (857)
http://www.selleckchem.com/products/hydroxyfasudil-ha-1100.html

$$$$
E7449.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (858)
3372

>  <Formula> (858)
C18H15N5O

>  <MolWeight> (858)
317.3446

>  <Cat> (858)
S8419

>  <Name> (858)
E7449

>  <Synonyms> (858)
N/A

>  <Target> (858)
PARP

>  <Form> (858)
Free Base

>  <CAS> (858)
1140964-99-3

>  <URL> (858)
http://www.selleckchem.com/products/e7449.html

$$$$
TGR-1202.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (859)
3375

>  <Formula> (859)
C31H24F3N5O3

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>  <Name> (859)
TGR-1202

>  <Synonyms> (859)
Rp-5264

>  <Target> (859)
PI3K

>  <Form> (859)
Free Base

>  <CAS> (859)
1532533-67-7

>  <URL> (859)
http://www.selleckchem.com/products/tgr-1202.html

$$$$
Nazartinib (EGF816, NVS-816).cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (860)
3377

>  <Formula> (860)
C26H31ClN6O2

>  <MolWeight> (860)
495.01634

>  <Cat> (860)
S7824

>  <Name> (860)
Nazartinib (EGF816, NVS-816)

>  <Synonyms> (860)
N/A

>  <Target> (860)
EGFR

>  <Form> (860)
Free Base

>  <CAS> (860)
1508250-71-2

>  <URL> (860)
http://www.selleckchem.com/products/nazartinib-egf816-nvs-816.html

$$$$
OTS964.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (861)
3379

>  <Formula> (861)
C23H26Cl2N2O2S

>  <MolWeight> (861)
465.43574

>  <Cat> (861)
S7648

>  <Name> (861)
OTS964

>  <Synonyms> (861)
N/A

>  <Target> (861)
Others

>  <Form> (861)
dihydrochloride

>  <CAS> (861)
1338545-07-5(HCl salt)

>  <URL> (861)
http://www.selleckchem.com/products/ots964.html

$$$$
CC-930.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (862)
3380

>  <Formula> (862)
C21H24ClF3N6O2

>  <MolWeight> (862)
484.9024696

>  <Cat> (862)
S8490

>  <Name> (862)
Tanzisertib(CC-930)

>  <Synonyms> (862)
JNK-930|JNKI-1

>  <Target> (862)
JNK

>  <Form> (862)
hydrochloride

>  <CAS> (862)
899805-25-5 (free base)

>  <URL> (862)
http://www.selleckchem.com/products/cc-930.html

$$$$
LF3.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (863)
3384

>  <Formula> (863)
C20H24N4O2S2

>  <MolWeight> (863)
416.56016

>  <Cat> (863)
S8474

>  <Name> (863)
LF3

>  <Synonyms> (863)
N/A

>  <Target> (863)
Wnt/beta-catenin

>  <Form> (863)
Free Base

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664969-54-4

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>  <MolWeight> (871)
473.4261728

>  <Cat> (871)
S8518

>  <Name> (871)
AD80

>  <Synonyms> (871)
N/A

>  <Target> (871)
Raf,Src,S6 Kinase,RET V804M,RET V804L,RET wt

>  <Form> (871)
free base

>  <CAS> (871)
1384071-99-1

>  <URL> (871)
http://www.selleckchem.com/products/ad80.html

$$$$
GDC-0326.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (872)
3414

>  <Formula> (872)
C19H22N6O3

>  <MolWeight> (872)
382.41638

>  <Cat> (872)
S8157

>  <Name> (872)
GDC-0326

>  <Synonyms> (872)
N/A

>  <Target> (872)
PI3K¦Á,PI3K¦Ä,PI3K¦Ã,PI3K¦Â

>  <Form> (872)
free base

>  <CAS> (872)
1282514-88-8

>  <URL> (872)
http://www.selleckchem.com/products/gdc-0326.html#s_ref

$$$$
Tirofiban Hydrochloride.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (873)
3421

>  <Formula> (873)
C22H39ClN2O6S

>  <MolWeight> (873)
495.07286

>  <Cat> (873)
S8594

>  <Name> (873)
Tirofiban Hydrochloride

>  <Synonyms> (873)
MK-383 Hydrochloride

>  <Target> (873)
GPIIb/IIIa

>  <Form> (873)
hydrochloride hydrate

>  <CAS> (873)
150915-40-5

>  <URL> (873)
http://www.selleckchem.com/products/tirofiban-hydrochlorid.html

$$$$
3BDO.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (874)
3422

>  <Formula> (874)
C18H17NO5

>  <MolWeight> (874)
327.33128

>  <Cat> (874)
S8317

>  <Name> (874)
3BDO

>  <Synonyms> (874)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (874)
FKBP1A

>  <Form> (874)
free base

>  <CAS> (874)
890405-51-3

>  <URL> (874)
http://www.selleckchem.com/products/3bdo.html

$$$$
TPX-0005.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (875)
3424

>  <Formula> (875)
C18H18FN5O2

>  <MolWeight> (875)
355.3662232

>  <Cat> (875)
S8583

>  <Name> (875)
TPX-0005

>  <Synonyms> (875)
N/A

>  <Target> (875)
 ALK,ALK(L1196M),ALK(G1202R),Src 

>  <Form> (875)
free base

>  <CAS> (875)
no

>  <URL> (875)
http://www.selleckchem.com/products/tpx-0005.html

$$$$
SF2523.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (876)
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>  <Formula> (876)
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>  <Synonyms> (876)
N/A

>  <Target> (876)
DNA-PK,PI3K¦Á,PI3K¦Ã ,BRD4,mTOR

>  <Form> (876)
free base

>  <CAS> (876)
1174428-47-7

>  <URL> (876)
http://www.selleckchem.com/products/sf2523.html

$$$$
LM-5005.cdx
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>  <Mol_ID> (877)
3432

>  <Formula> (877)
C25H31N5O4

>  <MolWeight> (877)
465.54474

>  <Cat> (877)
S8305

>  <Name> (877)
TRC051384

>  <Synonyms> (877)
N/A

>  <Target> (877)
HSP70

>  <Form> (877)
free base

>  <CAS> (877)
867164-40-7

>  <URL> (877)
http://www.selleckchem.com/products/trc051384.html

$$$$
ATN-161.cdx
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>  <Mol_ID> (878)
3434

>  <Formula> (878)
C23H35N9O8S

>  <MolWeight> (878)
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>  <Cat> (878)
S8454

>  <Name> (878)
ATN-161 (Ac-PHSCN-NH2)

>  <Synonyms> (878)
N/A

>  <Target> (878)
integrin ¦Á5¦Â1,¦Áv¦Â3

>  <Form> (878)
free base

>  <CAS> (878)
262438-43-7

>  <URL> (878)
http://www.selleckchem.com/products/atn-161.html

$$$$
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>  <Mol_ID> (879)
3440

>  <Formula> (879)
C19H17N5O3

>  <MolWeight> (879)
363.36998

>  <Cat> (879)
S8581

>  <Name> (879)
Serabelisib (INK-1117,MLN-1117,TAK-117)

>  <Synonyms> (879)
N/A

>  <Target> (879)
PI3K¦Á 

>  <Form> (879)
Free base

>  <CAS> (879)
1268454-23-4

>  <URL> (879)
http://www.selleckchem.com/products/tak-117-ink-1117-mln-1117.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/03032216422D

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>  <Mol_ID> (880)
3442

>  <Formula> (880)
C2HCl2NaO2

>  <MolWeight> (880)
150.92391

>  <Cat> (880)
S8615

>  <Name> (880)
Sodium dichloroacetate (DCA)

>  <Synonyms> (880)
bichloroacetic acid, BCA

>  <Target> (880)
PDK

>  <Form> (880)
sodium salt

>  <CAS> (880)
2156-56-1

>  <URL> (880)
http://www.selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
HJC0152.cdx
csChFnd80/03032216422D

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>  <Formula> (881)
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>  <Cat> (881)
S8561

>  <Name> (881)
HJC0152

>  <Synonyms> (881)
N/A

>  <Target> (881)
STAT3

>  <Form> (881)
hydrochloride

>  <CAS> (881)
1420290-99-8

>  <URL> (881)
http://www.selleckchem.com/products/hjc0152.html

$$$$
Autophinib.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (882)
3445

>  <Formula> (882)
C14H11ClN6O3

>  <MolWeight> (882)
346.72854

>  <Cat> (882)
S8596

>  <Name> (882)
Autophinib

>  <Synonyms> (882)
N/A

>  <Target> (882)
autophagy

>  <Form> (882)
free base

>  <CAS> (882)
1644443-47-9

>  <URL> (882)
http://www.selleckchem.com/products/autophinib.html

$$$$
AG-881.cdx
csChFnd80/03032216422D

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>  <Formula> (883)
C14H13ClF6N6

>  <MolWeight> (883)
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>  <Cat> (883)
S8611

>  <Name> (883)
Vorasidenib (AG-881)

>  <Synonyms> (883)
N/A

>  <Target> (883)
IDH1,IDH2 

>  <Form> (883)
free base

>  <CAS> (883)
1644545-52-7

>  <URL> (883)
http://www.selleckchem.com/products/ag-881.html

$$$$
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csChFnd80/03032216422D

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>  <Mol_ID> (884)
3453

>  <Formula> (884)
C20H23F3N4S

>  <MolWeight> (884)
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>  <Cat> (884)
S8619

>  <Name> (884)
NCT-503

>  <Synonyms> (884)
N/A

>  <Target> (884)
PHGDH

>  <Form> (884)
free base

>  <CAS> (884)
1916571-90-8

>  <URL> (884)
http://www.selleckchem.com/products/nct-503.html

$$$$
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csChFnd80/03032216422D

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>  <Synonyms> (885)
3-(1H-1,2,3-triazol-4-yl) pyridine

>  <Target> (885)
SIRT3,SIRT1,SIRT2

>  <Form> (885)
free base

>  <CAS> (885)
120241-79-4

>  <URL> (885)
http://www.selleckchem.com/products/3-typ.html

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    3.6203    7.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  9  1  0  0  0  0
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 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (886)
3462

>  <Formula> (886)
C22H27N7O2S

>  <MolWeight> (886)
453.56048

>  <Cat> (886)
S8534

>  <Name> (886)
LY3214996

>  <Synonyms> (886)
N/A

>  <Target> (886)
ERK1,ERK2

>  <Form> (886)
free base

>  <CAS> (886)
1951483-29-6

>  <URL> (886)
http://www.selleckchem.com/products/ly3214996.html

$$$$
S3631 (S)-Methylisothiourea sulfate.cdx
csChFnd80/03032216422D

  6  4  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 S   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
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4926    0.7480    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
A    6
?0.5H2SO4?
M  END
>  <Mol_ID> (887)
3466

>  <Formula> (887)
C2H6N2RS

>  <MolWeight> (887)
90.14744

>  <Cat> (887)
S3631

>  <Name> (887)
(S)-Methylisothiourea sulfate

>  <Synonyms> (887)
N/A

>  <Target> (887)
iNOS

>  <Form> (887)
sulfate

>  <CAS> (887)
867-44-7

>  <URL> (887)
http://www.selleckchem.com/products/s-methylisothiourea-sulfate.html

$$$$
PF-06409577.cdx
csChFnd80/03032216422D

 24 27  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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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  4  5  1  0  0  0  0
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  4  9  1  0  0  0  0
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 14  9  1  0  0  0  0
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  7 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24  7  1  0  0  0  0
M  END
>  <Mol_ID> (888)
3469

>  <Formula> (888)
C19H16ClNO3

>  <MolWeight> (888)
341.78824

>  <Cat> (888)
S8335

>  <Name> (888)
PF-06409577

>  <Synonyms> (888)
N/A

>  <Target> (888)
AMPK ¦Á2¦Â1¦Ã1,AMPK ¦Á1¦Â1¦Ã1

>  <Form> (888)
free base

>  <CAS> (888)
1467057-23-3

>  <URL> (888)
http://www.selleckchem.com/products/pf-06409577.html

$$$$
Chondroitin sulfate.cdx
csChFnd80/03032216422D

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6415    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4997    5.6146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
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 10  8  1  1  0  0  0
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A   33
n
M  END
>  <Mol_ID> (889)
3474

>  <Formula> (889)
C16H27NO14RS

>  <MolWeight> (889)
489.44888

>  <Cat> (889)
S2416

>  <Name> (889)
Chondroitin sulfate

>  <Synonyms> (889)
N/A

>  <Target> (889)
Others

>  <Form> (889)
sulfate

>  <CAS> (889)
9007-28-7

>  <URL> (889)
http://www.selleckchem.com/products/chondroitin-sulfate.html

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/03032216422D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.9260    1.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983    2.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    3.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    4.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464    4.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3216    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
M  END
>  <Mol_ID> (890)
3482

>  <Formula> (890)
C12H8ClI

>  <MolWeight> (890)
314.54939

>  <Cat> (890)
S8639

>  <Name> (890)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (890)
N/A

>  <Target> (890)
NADPH oxidase

>  <Form> (890)
chloride

>  <CAS> (890)
4673-26-1

>  <URL> (890)
http://www.selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

$$$$
GNF-6231.cdx
csChFnd80/03032216422D

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N/A

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Porcupine

>  <Form> (891)
free base

>  <CAS> (891)
1243245-18-2

>  <URL> (891)
http://www.selleckchem.com/products/gnf-6231.html

$$$$
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>  <Formula> (892)
C19H22N6S

>  <MolWeight> (892)
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S8580

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COTI-2

>  <Synonyms> (892)
N/A

>  <Target> (892)
p53 mutants

>  <Form> (892)
free base

>  <CAS> (892)
1039455-84-9

>  <URL> (892)
http://www.selleckchem.com/products/coti-2.html

$$$$
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S8541

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FM-381

>  <Synonyms> (893)
N/A

>  <Target> (893)
JAK3

>  <Form> (893)
free base

>  <CAS> (893)
No

>  <URL> (893)
http://www.selleckchem.com/products/fm-381.html

$$$$
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>  <Mol_ID> (894)
3498

>  <Formula> (894)
C30H50O

>  <MolWeight> (894)
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>  <Cat> (894)
S3614

>  <Name> (894)
Lupeol

>  <Synonyms> (894)
(3¦Â,13¦Î)-Lup-20(29)-en-3-ol, Clerodol, Monogynol B, Fagarasterol, Farganasterol

>  <Target> (894)
Others

>  <Form> (894)
free base

>  <CAS> (894)
545-47-1

>  <URL> (894)
http://www.selleckchem.com/products/lupeol.html

$$$$
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STAT3

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1453-58-3

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887686-02-4

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    7.2746    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> (900)
3518

>  <Formula> (900)
C38H44N2O6

>  <MolWeight> (900)
624.76576

>  <Cat> (900)
S5144

>  <Name> (900)
Neferine

>  <Synonyms> (900)
(R)-1,2-Dimethoxyaporphine

>  <Target> (900)
Others

>  <Form> (900)
free base

>  <CAS> (900)
2292-16-2

>  <URL> (900)
http://www.selleckchem.com/products/neferine.html

$$$$
S5157 Thymol.cdx
csChFnd80/03032216422D

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    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
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M  END
>  <Mol_ID> (901)
3522

>  <Formula> (901)
C10H14O

>  <MolWeight> (901)
150.21756

>  <Cat> (901)
S5157

>  <Name> (901)
Thymol

>  <Synonyms> (901)
2-isopropyl-5-methylphenol, IPMP

>  <Target> (901)
Others

>  <Form> (901)
free base

>  <CAS> (901)
89-83-8

>  <URL> (901)
http://www.selleckchem.com/products/thymol.html

$$$$
Takinib.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (902)
3524

>  <Formula> (902)
C18H18N4O2

>  <MolWeight> (902)
322.36112

>  <Cat> (902)
S8663

>  <Name> (902)
Takinib

>  <Synonyms> (902)
EDHS-206

>  <Target> (902)
TAK1,IRAK4,IRAK1

>  <Form> (902)
free base

>  <CAS> (902)
1111556-37-6

>  <URL> (902)
http://www.selleckchem.com/products/takinib.html

$$$$
CA3.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (903)
3525

>  <Formula> (903)
C23H27N3O5S2

>  <MolWeight> (903)
489.60758

>  <Cat> (903)
S8661

>  <Name> (903)
CA3

>  <Synonyms> (903)
N/A

>  <Target> (903)
YAP/TEAD interaction

>  <Form> (903)
free base

>  <CAS> (903)
300802-28-2

>  <URL> (903)
http://www.selleckchem.com/products/ca3.html

$$$$
S4791 S-allyl-L-cysteine.cdx
csChFnd80/03032216422D

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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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M  END
>  <Mol_ID> (904)
3532

>  <Formula> (904)
C6H11NO2S

>  <MolWeight> (904)
161.22204

>  <Cat> (904)
S4791

>  <Name> (904)
S-allyl-L-cysteine

>  <Synonyms> (904)
S-Allylcysteine

>  <Target> (904)
Others

>  <Form> (904)
free base

>  <CAS> (904)
21593-77-1

>  <URL> (904)
http://www.selleckchem.com/products/s-allyl-l-cysteine.html

$$$$
IPI-3063.cdx
csChFnd80/03032216422D

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    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  7  1  0  0  0  0
 14 17  2  0  0  0  0
 13 18  1  0  0  0  0
  9 19  1  0  0  0  0
 11 20  2  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  6  0  0  0
 19 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
 27 32  1  0  0  0  0
 28 34  1  0  0  0  0
 32 33  3  0  0  0  0
M  END
>  <Mol_ID> (905)
3541

>  <Formula> (905)
C25H25N7O2

>  <MolWeight> (905)
455.5117

>  <Cat> (905)
S7335

>  <Name> (905)
IPI-3063

>  <Synonyms> (905)
N/A

>  <Target> (905)
p110¦Ä

>  <Form> (905)
free base

>  <CAS> (905)
1425043-73-7

>  <URL> (905)
http://www.selleckchem.com/products/ipi-3063.html

$$$$
S5115 Sodium L-ascorbyl-2-phosphate.cdx
csChFnd80/03032216422D

 20 17  0  0  0  0  0  0  0  0999 V2000
    4.7611    3.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521    3.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131    5.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5731    2.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5143    2.5760    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    6.5423    5.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921    1.2735    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    5.5489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7231    1.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2700    0.6897    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    0.5444    4.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9024    0.0211    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.6829    0.6064    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5646    6.4399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
 14 16  1  0  0  0  0
  5 20  1  6  0  0  0
M  END
>  <Mol_ID> (906)
3553

>  <Formula> (906)
C6H6Na3O9P

>  <MolWeight> (906)
322.049511

>  <Cat> (906)
S5115

>  <Name> (906)
Sodium L-ascorbyl-2-phosphate

>  <Synonyms> (906)
Sodium ascorbyl monophosphate, Sodium ascorbyl phosphate

>  <Target> (906)
Others

>  <Form> (906)
sodium salt

>  <CAS> (906)
66170-10-3

>  <URL> (906)
http://www.selleckchem.com/products/sodium-l-ascorbyl-2-phosphate.html

$$$$
S5116 Bilibubin.cdx
csChFnd80/03032216422D

 43 46  0  0  0  0  0  0  0  0999 V2000
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    2.8333    2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    3.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522    1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580    1.9358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1090    7.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    8.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674    9.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8605    9.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842    7.5817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    8.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1291    5.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7285    4.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5783    3.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083    4.1647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7946    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9779    3.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4436    2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2360    1.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3312    1.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3129    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804   12.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   13.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285   13.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
 11  1  1  0  0  0  0
  2  3  1  0  0  0  0
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  3  6  1  0  0  0  0
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 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 41  1  0  0  0  0
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 22 25  1  0  0  0  0
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 27 28  1  0  0  0  0
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 31 32  2  0  0  0  0
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 37 39  2  0  0  0  0
 38 40  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END
>  <Mol_ID> (907)
3554

>  <Formula> (907)
C33H36N4O6

>  <MolWeight> (907)
584.66214

>  <Cat> (907)
S5116

>  <Name> (907)
Bilibubin

>  <Synonyms> (907)
N/A

>  <Target> (907)
Others

>  <Form> (907)
free base

>  <CAS> (907)
635-65-4

>  <URL> (907)
http://www.selleckchem.com/products/bilibubin.html

$$$$
PF-06651600.cdx
csChFnd80/03032216422D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 14 17  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (908)
3556

>  <Formula> (908)
C15H19N5O

>  <MolWeight> (908)
285.34426

>  <Cat> (908)
S8538

>  <Name> (908)
PF-06651600

>  <Synonyms> (908)
N/A

>  <Target> (908)
JAK3 

>  <Form> (908)
free base

>  <CAS> (908)
1792180-81-4

>  <URL> (908)
http://www.selleckchem.com/products/pf-06651600.html

$$$$
S5113 Propyl gallate.cdx
csChFnd80/03032216422D

 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
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    0.0000    1.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (909)
3557

>  <Formula> (909)
C10H12O5

>  <MolWeight> (909)
212.19928

>  <Cat> (909)
S5113

>  <Name> (909)
Propyl gallate

>  <Synonyms> (909)
Gallic acid propyl esterZ, n-Propyl gallate

>  <Target> (909)
Others

>  <Form> (909)
free base

>  <CAS> (909)
121-79-9

>  <URL> (909)
http://www.selleckchem.com/products/propyl-gallate.html

$$$$
S5083 Lentinan.cdx
csChFnd80/03032216422D

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A   80
n
A   81
n
M  END
>  <Mol_ID> (910)
3594

>  <Formula> (910)
C42H70O35R2

>  <MolWeight> (910)
1134.9842

>  <Cat> (910)
S5083

>  <Name> (910)
Lentinan

>  <Synonyms> (910)
A823605, Bromoduline

>  <Target> (910)
Immunology & Inflammation related

>  <CAS> (910)
37339-90-5

>  <URL> (910)
http://selleckchem.com/products/lentinan.html

$$$$
INCB39110 (Itacitinib).cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (911)
3611

>  <Formula> (911)
C26H23F4N9O

>  <MolWeight> (911)
553.5141328

>  <Cat> (911)
S7812

>  <Name> (911)
Itacitinib (INCB39110)

>  <Synonyms> (911)
N/A

>  <Target> (911)
JAK

>  <Form> (911)
free base

>  <CAS> (911)
1334298-90-6

>  <URL> (911)
http://selleckchem.com/produ-------------------cts/itacitinib-incb39110.html

$$$$
IWP-O1.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (912)
3614

>  <Formula> (912)
C26H20N6O

>  <MolWeight> (912)
432.4766

>  <Cat> (912)
S8645

>  <Name> (912)
IWP-O1

>  <Synonyms> (912)
N/A

>  <Target> (912)
Wnt/beta-catenin

>  <Form> (912)
free base

>  <CAS> (912)
2074607-48-8

>  <URL> (912)
http://selleckchem.com/products/iwp-O1.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/03032216422D

 34 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (913)
3624

>  <Formula> (913)
C21H17ClF4N4O4

>  <MolWeight> (913)
500.8306928

>  <Cat> (913)
S5077

>  <Name> (913)
Regorafenib Monohydrate

>  <Synonyms> (913)
N/A

>  <Target> (913)
VEGFR,PDGFR,c-Kit,c-RET,Raf

>  <Form> (913)
monohydrate

>  <CAS> (913)
1019206-88-2

>  <URL> (913)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
S5304 2-Acetylphenothiazine.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (914)
3634

>  <Formula> (914)
C14H11NOS

>  <MolWeight> (914)
241.30824

>  <Cat> (914)
S5304

>  <Name> (914)
2-Acetylphenothiazine (ML171)

>  <Synonyms> (914)
2-APT

>  <Target> (914)
NADPH-oxidase

>  <Form> (914)
free base

>  <CAS> (914)
6631-94-3

>  <URL> (914)
http://selleckchem.com/products/2-acetylphenothiazine-ml171.html

$$$$
SNS-314.cdx
csChFnd80/03032216422D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (915)
3642

>  <Formula> (915)
C18H15ClN6OS2

>  <MolWeight> (915)
430.9343

>  <Cat> (915)
S8699

>  <Name> (915)
SNS-314 Mesylate

>  <Synonyms> (915)
N/A

>  <Target> (915)
Aurora Kinase

>  <CAS> (915)
1057249-41-8

>  <URL> (915)
http://selleckchem.com/products/sns-314.html

$$$$
S4941 Farnesol.cdx
csChFnd80/03032216422D

 16 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (916)
3644

>  <Formula> (916)
C15H26O

>  <MolWeight> (916)
222.36634

>  <Cat> (916)
S4941

>  <Name> (916)
Farnesol

>  <Synonyms> (916)
N/A

>  <Target> (916)
Others

>  <Form> (916)
free base

>  <CAS> (916)
4602-84-0

>  <URL> (916)
http://selleckchem.com/products/farnesol.html

$$$$
S4970 Nerol.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (917)
3648

>  <Formula> (917)
C10H18O

>  <MolWeight> (917)
154.24932

>  <Cat> (917)
S4970

>  <Name> (917)
Nerol

>  <Synonyms> (917)
Cis-Geraniol, Neryl alcohol

>  <Target> (917)
Others

>  <Form> (917)
free base

>  <CAS> (917)
106-25-2

>  <URL> (917)
http://selleckchem.com/products/nerol.html

$$$$
KPT-9274.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (918)
3651

>  <Formula> (918)
C35H29F3N4O3

>  <MolWeight> (918)
610.6249696

>  <Cat> (918)
S8444

>  <Name> (918)
KPT-9274

>  <Synonyms> (918)
N/A

>  <Target> (918)
NAMPT,PAK

>  <Form> (918)
free base

>  <CAS> (918)
1643913-93-2

>  <URL> (918)
http://selleckchem.com/products/kpt-9274.html

$$$$
S4962 Agmatine sulfate.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (919)
3656

>  <Formula> (919)
C5H16N4O4S

>  <MolWeight> (919)
228.26994

>  <Cat> (919)
S4962

>  <Name> (919)
Agmatine sulfate

>  <Synonyms> (919)
N/A

>  <Target> (919)
NOS

>  <CAS> (919)
2482-00-0

>  <URL> (919)
http://selleckchem.com/products/agmatine-sulfate.html

$$$$
Asciminib(ABL001).cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (920)
3657

>  <Formula> (920)
C20H18ClF2N5O3

>  <MolWeight> (920)
449.8384264

>  <Cat> (920)
S8555

>  <Name> (920)
Asciminib (ABL001)

>  <Synonyms> (920)
N/A

>  <Target> (920)
Bcr-Abl

>  <Form> (920)
free base

>  <CAS> (920)
1492952-76-7

>  <URL> (920)
http://selleckchem.com/products/asciminib-abl001.html

$$$$
Tenalisib (RP6530).cdx
csChFnd80/03032216422D

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3658

>  <Formula> (921)
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N/A

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PI3K

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free base

>  <CAS> (921)
1639417-53-0

>  <URL> (921)
http://selleckchem.com/products/tenalisib-rp6530.html

$$$$
AS1517499.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (922)
3659

>  <Formula> (922)
C20H20ClN5O2

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397.8581

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S8685

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AS1517499

>  <Synonyms> (922)
N/A

>  <Target> (922)
STAT

>  <Form> (922)
free base

>  <CAS> (922)
919486-40-1

>  <URL> (922)
http://selleckchem.com/products/as1517499.html

$$$$
RAF709.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (923)
3672

>  <Formula> (923)
C28H29F3N4O4

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542.5494696

>  <Cat> (923)
S8690

>  <Name> (923)
RAF709

>  <Synonyms> (923)
N/A

>  <Target> (923)
Raf

>  <Form> (923)
free base

>  <CAS> (923)
1628838-42-5

>  <URL> (923)
http://selleckchem.com/products/raf709.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (924)
3678

>  <Formula> (924)
C20H20N8Na2O5

>  <MolWeight> (924)
498.40294

>  <Cat> (924)
S5097

>  <Name> (924)
Methotrexate disodium

>  <Synonyms> (924)
N/A

>  <Target> (924)
DHFR,Dehydrogenase

>  <Form> (924)
disodium salt

>  <CAS> (924)
7413-34-5

>  <URL> (924)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S3880 Schisantherin A.cdx
csChFnd80/03032216422D

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    4.0087    7.5117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087    8.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 16  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 20  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  2  0  0  0  0
 25 32  1  0  0  0  0
 27 29  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
  6 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (925)
3689

>  <Formula> (925)
C30H32O9

>  <MolWeight> (925)
536.56968

>  <Cat> (925)
S3880

>  <Name> (925)
Schisantherin A

>  <Synonyms> (925)
Gomisin C, Schisanwilsonin H, Arisanschinin K

>  <Target> (925)
OX Receptor

>  <Form> (925)
free base

>  <CAS> (925)
58546-56-8

>  <URL> (925)
http://selleckchem.com/products/schisantherin-a.html

$$$$
S5226 L-carnosine.cdx
csChFnd80/03032216422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.7721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5564    2.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4288    0.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4957    1.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (926)
3703

>  <Formula> (926)
C9H14N4O3

>  <MolWeight> (926)
226.23246

>  <Cat> (926)
S5226

>  <Name> (926)
L-carnosine

>  <Synonyms> (926)
Karnozin

>  <Target> (926)
Others

>  <Form> (926)
free base

>  <CAS> (926)
305-84-0

>  <URL> (926)
http://selleckchem.com/products/l-carnosine.html

$$$$
S5229 Isosorbide dinitrate.cdx
csChFnd80/03032216422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1387    3.3835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1387    4.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4563    2.9667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7807    2.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629    5.1851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4204    5.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540    4.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8866    1.6224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    4.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237    6.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    1.3400    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9492    6.8536    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1900    2.3573    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5711    8.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8496    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1433    1.9943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    6.1666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (927)
3706

>  <Formula> (927)
C6H8N2O8

>  <MolWeight> (927)
236.13632

>  <Cat> (927)
S5229

>  <Name> (927)
Isosorbide dinitrate

>  <Synonyms> (927)
Sorbide nitrate, Sorbidnitrate, Isordil, Nitrosorbide

>  <Target> (927)
Others

>  <Form> (927)
free base

>  <CAS> (927)
87-33-2

>  <URL> (927)
http://selleckchem.com/products/isosorbide-dinitrate.html

$$$$
S5321 Y15.cdx
csChFnd80/03032216422D

 14 10  0  0  0  0  0  0  0  0999 V2000
    7.1296    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1296    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3200    2.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158    2.7797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5338    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5338    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510    2.7797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.8001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   11.8001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.4001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4001    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> (928)
3722

>  <Formula> (928)
C6H14Cl4N4

>  <MolWeight> (928)
284.01416

>  <Cat> (928)
S5321

>  <Name> (928)
Y15

>  <Synonyms> (928)
1,2,4,5-Benzenetetraamine tetrahydrochloride

>  <Target> (928)
FAK

>  <Form> (928)
tetrahydrochloride 

>  <CAS> (928)
4506-66-5

>  <URL> (928)
http://selleckchem.com/products/y15.html

$$$$
S5243 Ruxolitinib  Phosphate.cdx
csChFnd80/03032216422D

 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
    2.7371    7.4831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1678    8.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    7.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    9.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   11.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   10.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    9.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    8.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726    9.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1591    2.8229    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.1591    1.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640    2.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1591    4.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5542    2.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  9  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
 14 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (929)
3729

>  <Formula> (929)
C17H21N6O4P

>  <MolWeight> (929)
404.360201

>  <Cat> (929)
S5243

>  <Name> (929)
Ruxolitinib Phosphate

>  <Synonyms> (929)
INCB018424, INC424

>  <Target> (929)
JAK

>  <Form> (929)
phosphate 

>  <CAS> (929)
1092939-17-7

>  <URL> (929)
http://selleckchem.com/products/ruxolitinib-phosphate.html

$$$$
S5257 Doxapram.cdx
csChFnd80/03032216422D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.9897    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    5.5703    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8390    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3600    3.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1284    6.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    6.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9691    1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583    2.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8906    2.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    5.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0600    5.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9236    2.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    7.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4077    0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859    2.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    5.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4547    5.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    8.3717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829    4.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0281    6.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    9.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    7.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    9.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  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
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (930)
3732

>  <Formula> (930)
C24H30N2O2

>  <MolWeight> (930)
378.5072

>  <Cat> (930)
S5257

>  <Name> (930)
Doxapram

>  <Synonyms> (930)
N/A

>  <Target> (930)
Others

>  <Form> (930)
free base

>  <CAS> (930)
309-29-5

>  <URL> (930)
http://selleckchem.com/products/doxapram.html

$$$$
S5313 SC66.cdx
csChFnd80/03032216422D

 21 23  0  0  0  0  0  0  0  0999 V2000
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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (931)
3735

>  <Formula> (931)
C18H16N2O

>  <MolWeight> (931)
276.33244

>  <Cat> (931)
S5313

>  <Name> (931)
SC66

>  <Synonyms> (931)
N/A

>  <Target> (931)
Akt

>  <Form> (931)
free base

>  <CAS> (931)
871361-88-5

>  <URL> (931)
http://selleckchem.com/products/sc66.html

$$$$
S5314 HTHQ.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (932)
3736

>  <Formula> (932)
C15H24O2

>  <MolWeight> (932)
236.34986

>  <Cat> (932)
S5314

>  <Name> (932)
HTHQ(1-O-Hexyl-2,3,5-trimethylhydroquinone)

>  <Synonyms> (932)
N/A

>  <Target> (932)
Others

>  <CAS> (932)
148081-72-5

>  <URL> (932)
http://selleckchem.com/products/hthq-1-o-hexyl-2-3-5-trimethylhydroquinone.html

$$$$
S5318 Acacetin.cdx
csChFnd80/03032216422D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (933)
3739

>  <Formula> (933)
C16H12O5

>  <MolWeight> (933)
284.26348

>  <Cat> (933)
S5318

>  <Name> (933)
Acacetin

>  <Synonyms> (933)
Linarigenin, 5,7-dihydroxy-4'-methoxyflavone, 4'-Methoxyapigenin

>  <Target> (933)
Immunology & Inflammation related

>  <Form> (933)
free base

>  <CAS> (933)
480-44-4

>  <URL> (933)
http://selleckchem.com/products/acacetin.html

$$$$
AZD1390.cdx
csChFnd80/03032216422D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (934)
3741

>  <Formula> (934)
C27H32FN5O2

>  <MolWeight> (934)
477.5736832

>  <Cat> (934)
S8680

>  <Name> (934)
AZD1390

>  <Synonyms> (934)
N/A

>  <Target> (934)
ATM/ATR

>  <Form> (934)
free base

>  <CAS> (934)
2089288-03-7

>  <URL> (934)
http://selleckchem.com/products/azd1390.html

$$$$
S5098 Gefitinib hydrochloride.cdx
csChFnd80/03032216422D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (935)
3743

>  <Formula> (935)
C22H25Cl2FN4O3

>  <MolWeight> (935)
483.3633032

>  <Cat> (935)
S5098

>  <Name> (935)
Gefitinib hydrochloride

>  <Synonyms> (935)
ZD1839 hydrochloride

>  <Target> (935)
EGFR

>  <Form> (935)
hydrochloride 

>  <CAS> (935)
184475-55-6

>  <URL> (935)
http://selleckchem.com/products/gefitinib-hydrochloride.html

$$$$
S5279 Fendiline hydrochloride.cdx
csChFnd80/03032216422D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6324    3.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    1.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    5.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    5.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    0.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    6.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    6.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2582    2.7811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    7.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4667    3.4789    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6753    2.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4667    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6753    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8882    3.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8881    0.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1008    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1009    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2031    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
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  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (936)
3749

>  <Formula> (936)
C23H26ClN

>  <MolWeight> (936)
351.91224

>  <Cat> (936)
S5279

>  <Name> (936)
Fendiline hydrochloride

>  <Synonyms> (936)
N/A

>  <Target> (936)
Calcium Channel,Ras

>  <Form> (936)
hydrochloride 

>  <CAS> (936)
13636-18-5

>  <URL> (936)
http://selleckchem.com/products/fendiline-hydrochloride.html

$$$$
S5343 Vanillic acid.cdx
csChFnd80/03032216422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4183    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    0.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    4.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    4.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    6.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (937)
3770

>  <Formula> (937)
C8H8O4

>  <MolWeight> (937)
168.14672

>  <Cat> (937)
S5343

>  <Name> (937)
Vanillic acid

>  <Synonyms> (937)
4-hydroxy-3-methoxybenzoic acid

>  <Target> (937)
Others

>  <Form> (937)
free base

>  <CAS> (937)
121-34-6

>  <URL> (937)
http://selleckchem.com/products/vanillic-acid.html

$$$$
S5345 Nerolidol.cdx
csChFnd80/03032216422D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (938)
3772

>  <Formula> (938)
C15H26O

>  <MolWeight> (938)
222.36634

>  <Cat> (938)
S5345

>  <Name> (938)
Nerolidol

>  <Synonyms> (938)
Peruviol

>  <Target> (938)
Others

>  <Form> (938)
free base

>  <CAS> (938)
7212-44-4

>  <URL> (938)
http://selleckchem.com/products/nerolidol.html

$$$$
PK11007.cdx
csChFnd80/03032216422D

 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
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    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> (939)
3799

>  <Formula> (939)
C6H5ClN2O4S

>  <MolWeight> (939)
236.6329

>  <Cat> (939)
S8728

>  <Name> (939)
PK11007

>  <Synonyms> (939)
N/A

>  <Target> (939)
p53

>  <Form> (939)
free base

>  <CAS> (939)
38275-34-2

>  <URL> (939)
http://selleckchem.com/products/pk11007.html

$$$$
S3792 Guggulsterone E&Z.cdx
csChFnd80/03032216422D

 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> (940)
3801

>  <Formula> (940)
C21H28O2

>  <MolWeight> (940)
312.44582

>  <Cat> (940)
S3792

>  <Name> (940)
Guggulsterone E&Z

>  <Synonyms> (940)
N/A

>  <Target> (940)
FXR

>  <Form> (940)
free base

>  <CAS> (940)
95975-55-6

>  <URL> (940)
http://selleckchem.com/products/guggulsterone.html

$$$$
S4853 Ecabet sodium.cdx
csChFnd80/03032216422D

 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
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    0.0000    3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
>  <Mol_ID> (941)
3809

>  <Formula> (941)
C20H27NaO5S

>  <MolWeight> (941)
402.48015

>  <Cat> (941)
S4853

>  <Name> (941)
Ecabet sodium

>  <Synonyms> (941)
TA-2711, TA-2711E

>  <Target> (941)
Others

>  <Form> (941)
sodium salt 

>  <CAS> (941)
86408-72-2

>  <URL> (941)
http://selleckchem.com/products/ecabet-sodium.html

$$$$
S5069 Dabrafenib Mesylate.cdx
csChFnd80/03032216422D

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 29 30  2  0  0  0  0
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 33 34  2  0  0  0  0
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 33 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (942)
3815

>  <Formula> (942)
C24H24F3N5O5S3

>  <MolWeight> (942)
615.6680696

>  <Cat> (942)
S5069

>  <Name> (942)
Dabrafenib Mesylate

>  <Synonyms> (942)
GSK2118436 Mesylate

>  <Target> (942)
Raf

>  <Form> (942)
mesylate

>  <CAS> (942)
1195768-06-9

>  <URL> (942)
http://selleckchem.com/products/dabrafenib-mesylate.html

$$$$
S5256 Benproperine phosphate.cdx
csChFnd80/03032216422D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4512    0.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637    0.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    2.8212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    2.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    4.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0742    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
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  6 10  2  0  0  0  0
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M  END
>  <Mol_ID> (943)
3835

>  <Formula> (943)
C21H30NO5P

>  <MolWeight> (943)
407.440361

>  <Cat> (943)
S5256

>  <Name> (943)
Benproperine phosphate

>  <Synonyms> (943)
Blascorid, Pirexyl phosphate

>  <Target> (943)
Others

>  <Form> (943)
phosphate 

>  <CAS> (943)
19428-14-9

>  <URL> (943)
http://selleckchem.com/products/benproperine-phosphate.html

$$$$
S5377 Dibutyl phthalate.cdx
csChFnd80/03032216422D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
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 13 15  1  0  0  0  0
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 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (944)
3852

>  <Formula> (944)
C16H22O4

>  <MolWeight> (944)
278.34348

>  <Cat> (944)
S5377

>  <Name> (944)
Dibutyl phthalate

>  <Synonyms> (944)
N/A

>  <Target> (944)
Others

>  <Form> (944)
free base

>  <CAS> (944)
84-74-2

>  <URL> (944)
http://selleckchem.com/products/dibutyl-phthalate.html

$$$$
S5380 7-Hydroxyflavone.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (945)
3855

>  <Formula> (945)
C15H10O3

>  <MolWeight> (945)
238.2381

>  <Cat> (945)
S5380

>  <Name> (945)
7-Hydroxyflavone

>  <Synonyms> (945)
N/A

>  <Form> (945)
free base

>  <CAS> (945)
6665-86-7 

>  <URL> (945)
http://selleckchem.com/products/7-hydroxyflavone.html

$$$$
S5383 Erucic acid.cdx
csChFnd80/03032216422D

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   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (946)
3857

>  <Formula> (946)
C22H42O2

>  <MolWeight> (946)
338.56768

>  <Cat> (946)
S5383

>  <Name> (946)
Erucic acid

>  <Synonyms> (946)
cis-13-docosenoic acid

>  <Target> (946)
Others

>  <Form> (946)
free base

>  <CAS> (946)
112-86-7

>  <URL> (946)
http://selleckchem.com/products/erucic-acid.html

$$$$
S5422 Trimethyloctadecylammonium bromide.cdx
csChFnd80/03032216422D

 23 21  0  0  0  0  0  0  0  0999 V2000
   18.2225    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0175    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4273    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8405    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6696    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5705    2.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9304    2.0858    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.3936    1.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6590    0.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2299    3.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5369    3.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1606    1.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0119    1.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7510    1.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5742    1.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3320    1.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1550    1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8942    1.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799    1.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    1.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5223    0.0000    0.0000 Br  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
  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  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (947)
3865

>  <Formula> (947)
C21H46BrN

>  <MolWeight> (947)
392.50064

>  <Cat> (947)
S5422

>  <Name> (947)
Trimethyloctadecylammonium bromide

>  <Synonyms> (947)
Octadecyltrimethylammonium bromide

>  <Target> (947)
Dynamin

>  <Form> (947)
bromide 

>  <CAS> (947)
1120-02-1

>  <URL> (947)
http://selleckchem.com/products/trimethyloctadecylammonium-bromide.html

$$$$
S5425 Phenylglyoxal hydrate.cdx
csChFnd80/03032216422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4254    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (948)
3868

>  <Formula> (948)
C8H8O3

>  <MolWeight> (948)
152.14732

>  <Cat> (948)
S5425

>  <Name> (948)
Phenylglyoxal hydrate

>  <Synonyms> (948)
1-Phenylethanedione hydrate

>  <Target> (948)
Dehydrogenase

>  <Form> (948)
free base

>  <CAS> (948)
1075-06-5

>  <URL> (948)
http://selleckchem.com/products/phenylglyoxal-hydrate.html

$$$$
S5451 Ferulic acid methylester.cdx
csChFnd80/03032216422D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.5219    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    2.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    2.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    3.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749    3.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7698    2.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    4.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9022    1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (949)
3885

>  <Formula> (949)
C11H12O4

>  <MolWeight> (949)
208.21058

>  <Cat> (949)
S5451

>  <Name> (949)
Ferulic acid methyl ester

>  <Synonyms> (949)
Methyl Ferulate, Methyl 4'-hydroxy-3'-methoxycinnamate

>  <Target> (949)
Immunology & Inflammation related

>  <Form> (949)
free base

>  <CAS> (949)
149567

>  <URL> (949)
http://selleckchem.com/products/ferulic-acid-methylester.html

$$$$
S5452 Sanguinarine chloride.cdx
csChFnd80/03032216422D

 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> (950)
3886

>  <Formula> (950)
C20H14ClNO4

>  <MolWeight> (950)
367.78246

>  <Cat> (950)
S5452

>  <Name> (950)
Sanguinarine chloride

>  <Synonyms> (950)
N/A

>  <Target> (950)
phosphatase

>  <Form> (950)
chloride 

>  <CAS> (950)
5578-73-4

>  <URL> (950)
http://selleckchem.com/products/sanguinarine-chloride.html

$$$$
S5453 Hyperoside.cdx
csChFnd80/03032216422D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    7.0063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    8.4063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9082    7.0189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6849    9.1126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2600    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9009    8.4189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1243    6.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6776   10.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1097    9.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1316    4.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  6  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 25 31  1  1  0  0  0
 25 29  1  0  0  0  0
 29 32  1  1  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (951)
3887

>  <Formula> (951)
C21H20O12

>  <MolWeight> (951)
464.3763

>  <Cat> (951)
S5453

>  <Name> (951)
Hyperoside

>  <Synonyms> (951)
Hyperin, Quercetin 3-galactoside

>  <Target> (951)
Others

>  <Form> (951)
free base

>  <CAS> (951)
482-36-0

>  <URL> (951)
http://selleckchem.com/products/hyperoside.html

$$$$
S5454 Saikosaponin D.cdx
csChFnd80/03032216422D

 60 67  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.1933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2167    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4269    2.0966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.6808    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8851    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7768    5.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
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 27 53  1  1  0  0  0
 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (952)
3888

>  <Formula> (952)
C42H68O13

>  <MolWeight> (952)
780.98152

>  <Cat> (952)
S5454

>  <Name> (952)
Saikosaponin D

>  <Synonyms> (952)
N/A

>  <Target> (952)
ATPase

>  <Form> (952)
free base

>  <CAS> (952)
20874-52-6

>  <URL> (952)
http://selleckchem.com/products/saikosaponin-d.html

$$$$
S5456 Isobavachalcone.cdx
csChFnd80/03032216422D

 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
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M  END
>  <Mol_ID> (953)
3890

>  <Formula> (953)
C20H20O4

>  <MolWeight> (953)
324.3704

>  <Cat> (953)
S5456

>  <Name> (953)
Isobavachalcone

>  <Synonyms> (953)
Corylifolinin

>  <Target> (953)
Anti-infection

>  <Form> (953)
free base

>  <CAS> (953)
20784-50-3

>  <URL> (953)
http://selleckchem.com/products/isobavachalcone.html

$$$$
S5457 Curculigoside.cdx
csChFnd80/03032216422D

 33 35  0  0  0  0  0  0  0  0999 V2000
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 26 30  1  1  0  0  0
 27 31  1  1  0  0  0
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 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (954)
3891

>  <Formula> (954)
C22H26O11

>  <MolWeight> (954)
466.43524

>  <Cat> (954)
S5457

>  <Name> (954)
Curculigoside

>  <Synonyms> (954)
Curculigoside A

>  <Target> (954)
Immunology & Inflammation related

>  <Form> (954)
free base

>  <CAS> (954)
85643-19-2

>  <URL> (954)
http://selleckchem.com/products/curculigoside.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/03032216422D

 44 47  0  0  0  0  0  0  0  0999 V2000
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 31 32  1  0  0  0  0
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 16  5  1  6  0  0  0
M  END
>  <Mol_ID> (955)
3892

>  <Formula> (955)
C29H36O15

>  <MolWeight> (955)
624.58714

>  <Cat> (955)
S5458

>  <Name> (955)
Verbascoside

>  <Synonyms> (955)
Acteoside, Kusaginin

>  <Target> (955)
Immunology & Inflammation related

>  <Form> (955)
free base

>  <CAS> (955)
61276-17-3

>  <URL> (955)
http://selleckchem.com/products/verbascoside.html

$$$$
S5459 Aucubin.cdx
csChFnd80/03032216422D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.0753    6.9721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2715    6.2815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 11  5  1  1  0  0  0
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  7 13  1  1  0  0  0
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 10 14  1  0  0  0  0
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 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (956)
3893

>  <Formula> (956)
C15H22O9

>  <MolWeight> (956)
346.32978

>  <Cat> (956)
S5459

>  <Name> (956)
Aucubin

>  <Synonyms> (956)
Rhinanthin

>  <Target> (956)
Immunology & Inflammation related

>  <Form> (956)
free base

>  <CAS> (956)
479-98-1

>  <URL> (956)
http://selleckchem.com/products/aucubin.html

$$$$
S5463 Curcurbitacin IIA.cdx
csChFnd80/03032216422D

 43 46  0  0  0  0  0  0  0  0999 V2000
    7.3051    4.0744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 12  1  1  0  0  0  0
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 10  2  1  0  0  0  0
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 17  5  1  0  0  0  0
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 11  7  1  0  0  0  0
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 13  7  1  0  0  0  0
 21  8  2  0  0  0  0
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 16  9  1  0  0  0  0
 35  9  1  0  0  0  0
 36  9  1  0  0  0  0
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 37 11  1  0  0  0  0
 13 12  1  0  0  0  0
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 18 15  1  0  0  0  0
 16 31  1  6  0  0  0
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 33 26  1  0  0  0  0
M  END
>  <Mol_ID> (957)
3897

>  <Formula> (957)
C32H50O8

>  <MolWeight> (957)
562.7346

>  <Cat> (957)
S5463

>  <Name> (957)
Curcurbitacin IIA

>  <Synonyms> (957)
Hemslecin A, Dihydrocucurbitacin Q1

>  <Target> (957)
Immunology & Inflammation related

>  <Form> (957)
free base

>  <CAS> (957)
58546-34-2

>  <URL> (957)
http://selleckchem.com/products/curcurbitacin-iia.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/03032216422D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2680    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4674    0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4752    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7689    4.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11  9  1  0  0  0  0
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M  END
>  <Mol_ID> (958)
3898

>  <Formula> (958)
C20H16O5

>  <MolWeight> (958)
336.33804

>  <Cat> (958)
S5464

>  <Name> (958)
Psoralidin

>  <Synonyms> (958)
N/A

>  <Target> (958)
Estrogen/progestogen Receptor

>  <Form> (958)
free base

>  <CAS> (958)
18642-23-4

>  <URL> (958)
http://selleckchem.com/products/psoralidin.html

$$$$
S5468 KaeMpferol-3-O-glucorhaMnoside.cdx
csChFnd80/03032216422D

 42 46  0  0  0  0  0  0  0  0999 V2000
    1.2084    7.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    5.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492    7.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    8.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    5.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710    6.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    7.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    8.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    4.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    7.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7140    8.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7129    9.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961   10.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    9.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9213   10.5191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    5.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    4.2038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0709    3.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712    2.1042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2740    1.3979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4951    2.0992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4968    3.4992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7052    4.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    0.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628    1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7034    1.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9143    3.4988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9117    2.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1233    1.3953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3426    2.0974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3435    3.4974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1249    4.2012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5510    1.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1233    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    5.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5519    4.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628    0.0132    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
 15 18  1  0  0  0  0
  3 19  1  0  0  0  0
  1 20  1  0  0  0  0
  8 21  1  0  0  0  0
 22 21  1  1  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
 27 28  1  6  0  0  0
 25 29  1  6  0  0  0
 24 30  1  1  0  0  0
 26 31  1  1  0  0  0
 32 28  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 35 38  1  1  0  0  0
 34 39  1  6  0  0  0
 37 40  1  6  0  0  0
 36 41  1  6  0  0  0
 30 42  1  0  0  0  0
M  END
>  <Mol_ID> (959)
3901

>  <Formula> (959)
C27H30O15

>  <MolWeight> (959)
594.5181

>  <Cat> (959)
S5468

>  <Name> (959)
Kaempferol-3-O-glucorhamnoside

>  <Synonyms> (959)
Kaempferol 3-neohesperidoside

>  <Target> (959)
Others

>  <Form> (959)
salt

>  <CAS> (959)
40437-72-7

>  <URL> (959)
http://selleckchem.com/products/kaempferol-3-o-glucorhamnoside.html

$$$$
S5471 Monotropein.cdx
csChFnd80/03032216422D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.0831    4.1792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0831    2.7787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8781    4.8749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4438    4.6213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9076    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4488    2.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    6.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652    4.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2590    3.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1073    5.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7145    5.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657    6.9749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0972    6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1201    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6657    8.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2222    6.9698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4402   10.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    6.2698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   11.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2294    5.5715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2368    1.3871    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 28  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 29  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  1  0  0  0
  4 11  1  6  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6  9  2  0  0  0  0
 14  7  1  1  0  0  0
  8 12  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  6  0  0  0
 20 23  1  0  0  0  0
 20 24  1  1  0  0  0
 21 25  1  1  0  0  0
 21 23  1  0  0  0  0
 23 26  1  6  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (960)
3903

>  <Formula> (960)
C16H22O11

>  <MolWeight> (960)
390.33928

>  <Cat> (960)
S5471

>  <Name> (960)
Monotropein

>  <Synonyms> (960)
N/A

>  <Target> (960)
Immunology & Inflammation related

>  <Form> (960)
free base

>  <CAS> (960)
5945-50-6

>  <URL> (960)
http://selleckchem.com/products/monotropein.html

$$$$
S5516 Ellagic Acid, Dihydrate.cdx
csChFnd80/03032216422D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6391    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559    5.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    6.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    6.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    4.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861    5.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    3.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    7.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4900    6.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7064    0.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  2  0  0  0  0
  9 11  1  0  0  0  0
 10 15  2  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (961)
3915

>  <Formula> (961)
C14H8O9

>  <MolWeight> (961)
320.20792

>  <Cat> (961)
S5516

>  <Name> (961)
Ellagic Acid hydrate

>  <Synonyms> (961)
N/A

>  <Target> (961)
Casein Kinase

>  <Form> (961)
monohydrate 

>  <CAS> (961)
 314041-08-2

>  <URL> (961)
http://selleckchem.com/products/ellagic-acid-hydrate.html

$$$$
S5522 S-Trityl-L-cysteine.cdx
csChFnd80/03032216422D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.3997    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3997    1.7751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6998    2.9874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2998    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998    4.1999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6997    5.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7997    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    8.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    5.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123    7.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    7.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 10 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 11 26  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (962)
3920

>  <Formula> (962)
C22H21NO2S

>  <MolWeight> (962)
363.47264

>  <Cat> (962)
S5522

>  <Name> (962)
H-Cys(Trt)-OH

>  <Synonyms> (962)
L-Cys(Trt)-OH, H-L-Cys(Trt)-OH, S-Tritylcysteine

>  <Target> (962)
Kinesin

>  <Form> (962)
free base

>  <CAS> (962)
328542

>  <URL> (962)
http://selleckchem.com/products/h-cys-trt-oh.html

$$$$
S5529 Galangin.cdx
csChFnd80/03032216422D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6432    4.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547    2.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    2.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    6.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    4.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2658    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    0.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    2.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6858    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7180    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (963)
3925

>  <Formula> (963)
C15H10O5

>  <MolWeight> (963)
270.2369

>  <Cat> (963)
S5529

>  <Name> (963)
Galangin

>  <Synonyms> (963)
3,5,7-trihydroxyflavone; Norizalpinin

>  <Target> (963)
P450 (e.g. CYP17)

>  <Form> (963)
free base

>  <CAS> (963)
548-83-4

>  <URL> (963)
http://selleckchem.com/products/galangin.html

$$$$
S5554 Lanatoside C.cdx
csChFnd80/03032216422D

 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
   26.5586   13.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9155   16.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5309   18.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3288   16.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5717   18.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   14.7207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   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
   24.1117   13.3115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9075   15.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   16.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5696   20.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8763   20.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9075   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6904   14.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0035   21.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6904   13.3115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4859   12.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2690   11.9148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2690   10.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0519   12.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0519    9.8138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8474   11.9148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8474   10.5056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0519    8.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6303   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6303    9.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4133    9.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4133    7.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2088    9.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2088    7.0080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9792    9.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9792    7.7127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2088    5.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7746    9.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7746    7.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    6.3163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    8.3406    4.2025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    2.2804    2.1011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
    1.0637    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
   24.1117   11.9148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 70  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  1  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  1  0  0  0
  9 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 71  1  6  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  1  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 72  1  1  0  0  0
 20 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  6  0  0  0
 33 36  1  1  0  0  0
 33 34  1  0  0  0  0
 34 37  1  6  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  6  0  0  0
 42 45  1  1  0  0  0
 42 43  1  0  0  0  0
 43 46  1  6  0  0  0
 47 46  1  1  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  6  0  0  0
 51 54  1  1  0  0  0
 51 52  1  0  0  0  0
 52 55  1  6  0  0  0
 53 56  1  0  0  0  0
 57 55  1  1  0  0  0
 56 58  1  0  0  0  0
 56 59  2  0  0  0  0
 57 60  1  0  0  0  0
 57 61  1  0  0  0  0
 60 62  1  0  0  0  0
 61 63  1  0  0  0  0
 61 64  1  6  0  0  0
 62 65  1  0  0  0  0
 62 66  1  1  0  0  0
 63 67  1  1  0  0  0
 63 65  1  0  0  0  0
 65 68  1  6  0  0  0
 66 69  1  0  0  0  0
M  END
>  <Mol_ID> (964)
3938

>  <Formula> (964)
C49H76O20

>  <MolWeight> (964)
985.11574

>  <Cat> (964)
S5554

>  <Name> (964)
Lanatoside C

>  <Synonyms> (964)
N/A

>  <Target> (964)
ATPase

>  <Form> (964)
free base

>  <CAS> (964)
17575-22-3

>  <URL> (964)
http://selleckchem.com/products/lanatoside-c.html

$$$$
S5579 Chelidonic acid.cdx
csChFnd80/03032216422D

 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> (965)
3953

>  <Formula> (965)
C7H4O6

>  <MolWeight> (965)
184.10306

>  <Cat> (965)
S5579

>  <Name> (965)
Chelidonic acid

>  <Synonyms> (965)
Jerva acid, Jervaic acid, ¦Ã-Pyrone-2,6-dicarboxylic acid

>  <Target> (965)
Immunology & Inflammation related

>  <Form> (965)
free base

>  <CAS> (965)
99-32-1

>  <URL> (965)
http://selleckchem.com/products/chelidonic-acid.html

$$$$
S5584 Citronellol.cdx
csChFnd80/03032216422D

 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> (966)
3957

>  <Formula> (966)
C10H20O

>  <MolWeight> (966)
156.2652

>  <Cat> (966)
S5584

>  <Name> (966)
Citronellol

>  <Synonyms> (966)
dihydrogeraniol, (¡À)-¦Â-Citronellol

>  <Target> (966)
Others

>  <Form> (966)
free base

>  <CAS> (966)
106-22-9

>  <URL> (966)
http://selleckchem.com/products/citronellol.html

$$$$
S5588 Creatine.cdx
csChFnd80/03032216422D

  9  8  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
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
    0.0000    2.1000    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
    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
  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
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
>  <Mol_ID> (967)
3960

>  <Formula> (967)
C4H9N3O2

>  <MolWeight> (967)
131.13316

>  <Cat> (967)
S5588

>  <Name> (967)
Creatine

>  <Synonyms> (967)
Methylguanidoacetic acid

>  <Target> (967)
Others

>  <Form> (967)
free base

>  <CAS> (967)
57-00-1

>  <URL> (967)
http://selleckchem.com/products/creatine.html

$$$$
S5634 L-arginine.cdx
csChFnd80/03032216422D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0633    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (968)
3974

>  <Formula> (968)
C6H14N4O2

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>  <Cat> (968)
S5634

>  <Name> (968)
L-arginine

>  <Synonyms> (968)
N/A

>  <Target> (968)
Others

>  <Form> (968)
free base

>  <CAS> (968)
74-79-3

>  <URL> (968)
http://selleckchem.com/products/l-arginine.html

$$$$
S5635 L-cysteine.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (969)
3975

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C3H7NO2S

>  <MolWeight> (969)
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>  <Cat> (969)
S5635

>  <Name> (969)
L-cysteine

>  <Synonyms> (969)
N/A

>  <Target> (969)
Others

>  <Form> (969)
free base

>  <CAS> (969)
 52-90-4

>  <URL> (969)
http://selleckchem.com/products/l-cysteine.html

$$$$
UM-164.cdx
csChFnd80/03032216422D

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 30 34  1  0  0  0  0
  7 35  1  0  0  0  0
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M  END
>  <Mol_ID> (970)
3977

>  <Formula> (970)
C30H31F3N8O3S

>  <MolWeight> (970)
640.6791496

>  <Cat> (970)
S8706

>  <Name> (970)
UM-164

>  <Synonyms> (970)
N/A

>  <Target> (970)
Src,p38 MAPK

>  <Form> (970)
free base

>  <CAS> (970)
903564-48-7

>  <URL> (970)
http://selleckchem.com/products/um-164.html

$$$$

csChFnd80/03032216422D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (971)
3978

>  <Formula> (971)
C21H24O6

>  <MolWeight> (971)
372.41166

>  <Cat> (971)
S3917

>  <Name> (971)
Tetrahydrocurcumin

>  <Synonyms> (971)
Tetrahydrodiferuloylmethane

>  <Target> (971)
others

>  <CAS> (971)
36062-04-1

>  <URL> (971)
http://selleckchem.com/products/.html

$$$$
S3937 Pterostilbene.cdx
csChFnd80/03032216422D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (972)
3982

>  <Formula> (972)
C16H16O3

>  <MolWeight> (972)
256.29644

>  <Cat> (972)
S3937

>  <Name> (972)
Pterostilbene

>  <Synonyms> (972)
N/A

>  <Target> (972)
autophagy

>  <Form> (972)
free base

>  <CAS> (972)
537-42-8

>  <URL> (972)
http://selleckchem.com/products/.html

$$$$
S5205 Nilotinib  hydrochloride.cdx
csChFnd80/03032216422D

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   14.5494    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9744    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5494    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    7.6998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3331    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7024    0.4164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4024    1.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4657    2.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1867    2.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7948    1.7752    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
   21.3135    4.2145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
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  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
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  6  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 35 38  1  0  0  0  0
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M  END
>  <Mol_ID> (973)
3988

>  <Formula> (973)
C28H23ClF3N7O

>  <MolWeight> (973)
565.9767296

>  <Cat> (973)
S5205

>  <Name> (973)
Nilotinib hydrochloride

>  <Synonyms> (973)
AMN-107 HCl

>  <Target> (973)
Bcr-Abl

>  <Form> (973)
hydrochloride 

>  <CAS> (973)
923288-95-3

>  <URL> (973)
http://selleckchem.com/products/nilotinib-hydrochloride.html

$$$$
S5369 Ethoxyquin.cdx
csChFnd80/03032216422D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (974)
4004

>  <Formula> (974)
C14H19NO

>  <MolWeight> (974)
217.30676

>  <Cat> (974)
S5369

>  <Name> (974)
Ethoxyquin

>  <Form> (974)
free base

>  <CAS> (974)
91-53-2

$$$$
S5373 Pseudolaric Acid B.cdx
csChFnd80/03032216422D

 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
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    4.6102    6.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3730   10.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  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
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 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
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 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> (975)
4005

>  <Formula> (975)
C23H28O8

>  <MolWeight> (975)
432.46362

>  <Cat> (975)
S5373

>  <Name> (975)
Pseudolaric Acid B

>  <Synonyms> (975)
N/A

>  <Target> (975)
p38

>  <Form> (975)
S5369

>  <CAS> (975)
82508-31-4 

>  <URL> (975)
http://selleckchem.com/products/.html

$$$$
S5466 Saikosaponin A.cdx
csChFnd80/03032216422D

 60 67  0  0  0  0  0  0  0  0999 V2000
   10.9171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4409    0.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    6.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    2.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059    1.5329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8819    2.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5357    2.7833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 28 29  1  0  0  0  0
 14 57  1  6  0  0  0
  6  7  1  0  0  0  0
 28 58  1  6  0  0  0
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 22 59  1  1  0  0  0
  3  8  1  6  0  0  0
  9 60  1  0  0  0  0
M  END
>  <Mol_ID> (976)
4017

>  <Formula> (976)
C42H68O13

>  <MolWeight> (976)
780.98152

>  <Cat> (976)
S5466

>  <Name> (976)
Saikosaponin A

>  <Synonyms> (976)
N/A

>  <Target> (976)
NF-¦ÊB

>  <Form> (976)
free base

>  <CAS> (976)
20736-09-8

>  <URL> (976)
http://selleckchem.com/products/.html

$$$$
S5542 7-Nitroindazole.cdx
csChFnd80/03032216422D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  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
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  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (977)
4032

>  <Formula> (977)
C7H5N3O2

>  <MolWeight> (977)
163.1335

>  <Cat> (977)
S5542

>  <Name> (977)
7-Nitroindazole

>  <Synonyms> (977)
N/A

>  <Target> (977)
neuronal?nitric oxide synthase

>  <Form> (977)
free base

>  <CAS> (977)
2942-42-9

>  <URL> (977)
http://selleckchem.com/products/.html

$$$$
S5623 Bedaquiline.cdx
csChFnd80/03032216422D

 37 41  0  0  0  0  0  0  0  0999 V2000
    1.2110    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    2.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    5.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    3.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    2.8393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    3.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    4.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2790    5.6407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7686    4.5973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4377    7.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7120    8.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8345    9.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6860   10.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4124    9.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943    8.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0538    5.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6885    8.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4197    5.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4005    6.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7502    6.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1101    4.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1236    3.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7821    4.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9010    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8127    3.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5300    2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5745    1.3693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9017    1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6493    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2793    2.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2793    1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  1  2  2  0  0  0  0
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  2  3  1  0  0  0  0
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 10  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 19  1  0  0  0  0
 12 29  1  1  0  0  0
 12 30  1  0  0  0  0
 18 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
 19 20  2  0  0  0  0
 23 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 28 23  2  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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (978)
4038

>  <Formula> (978)
C32H31BrN2O2

>  <MolWeight> (978)
555.50474

>  <Cat> (978)
S5623

>  <Name> (978)
Bedaquiline

>  <Synonyms> (978)
TMC207; R207910

>  <Target> (978)
tuberculosis

>  <Form> (978)
free base

>  <CAS> (978)
843663-66-1

>  <URL> (978)
http://selleckchem.com/products/.html

$$$$
Lazertinib (YH25448,GNS-1480).cdx
csChFnd80/03032216422D

 41 45  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   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
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   13.3866    8.9950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7324    5.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3019    3.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6942    3.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5171    4.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9477    6.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    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
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    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
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  1  7  1  0  0  0  0
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 37  8  1  0  0  0  0
  7 38  1  0  0  0  0
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 38 40  2  0  0  0  0
 39 41  2  0  0  0  0
M  END
>  <Mol_ID> (979)
4041

>  <Formula> (979)
C30H34N8O3

>  <MolWeight> (979)
554.64276

>  <Cat> (979)
S8724

>  <Name> (979)
Lazertinib (YH25448,GNS-1480)

>  <Form> (979)
free base

>  <CAS> (979)
1903008-80-9

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/03032216422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6481    3.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    4.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    4.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    3.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    5.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3038    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    1.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4888    3.5093    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
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  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (980)
4048

>  <Formula> (980)
C9H10O5

>  <MolWeight> (980)
198.1727

>  <Cat> (980)
S5550

>  <Name> (980)
Ethyl gallate

>  <Synonyms> (980)
N/A

>  <Target> (980)
NF-¦ÊB

>  <CAS> (980)
831-61-8

>  <URL> (980)
http://selleckchem.com/products/.html

$$$$
S9329 Orcinol.cdx
csChFnd80/03032216422D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2135    0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    2.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    2.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    4.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
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  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (981)
4067

>  <Formula> (981)
C7H8O2

>  <MolWeight> (981)
124.13722

>  <Cat> (981)
S9329

>  <Name> (981)
Orcinol

>  <Target> (981)
Others

>  <CAS> (981)
504-15-4

$$$$
S9374 2',5'-Dihydroxyacetophenone.cdx
csChFnd80/03032216422D

 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> (982)
4087

>  <Formula> (982)
C8H8O3

>  <MolWeight> (982)
152.14732

>  <Cat> (982)
S9374

>  <Name> (982)
2',5'-Dihydroxyacetophenone

>  <CAS> (982)
490-78-8

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/03032216422D

 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
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    4.8656    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (983)
4089

>  <Formula> (983)
C15H24N2O2

>  <MolWeight> (983)
264.36326

>  <Cat> (983)
S9384

>  <Name> (983)
Sophocarpine Monohydrate

>  <Form> (983)
free base

>  <CAS> (983)
 145572-44-7

$$$$
S9400 Rhynchophylline.cdx
csChFnd80/03032216422D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.6631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5790    1.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    0.3978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5692    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0563    3.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0463    4.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    4.3087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    3.0938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2095    2.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2803    3.0297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2803    4.2445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2837    4.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    4.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3845    4.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3845    2.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3139    2.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3139    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5264    0.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5163    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    6.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    1.6938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7368    4.5427    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
  1  6  1  0  0  0  0
  7  5  1  6  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  2  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
  7 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
 13 18  1  0  0  0  0
 17 19  1  6  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 16 22  1  1  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
 19 27  1  0  0  0  0
 14 28  1  6  0  0  0
 20 29  1  0  0  0  0
M  END
>  <Mol_ID> (984)
4098

>  <Formula> (984)
C22H28N2O4

>  <MolWeight> (984)
384.46872

>  <Cat> (984)
S9400

>  <Name> (984)
Rhynchophylline

>  <Form> (984)
free base

>  <CAS> (984)
76-66-4

$$$$
S9401 3,6'-Disinapoyl sucrose.cdx
csChFnd80/03032216422D

 53 56  0  0  0  0  0  0  0  0999 V2000
   15.7623    6.2995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0516    7.6713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5491    4.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5491    2.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3671    6.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7623    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3359    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3359    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8385    8.3713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1226    2.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1226    4.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7978    7.4334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4261    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7384   13.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3302    8.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5937   11.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6045   14.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4748    9.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7533   10.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9027   11.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0612    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1812   12.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3151   11.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3260   13.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9094    4.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3456   10.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877    6.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1528    6.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7623    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3359    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6937    9.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9094    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0169   13.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7539   15.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7230   11.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4307    7.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7221    4.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9967    9.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0324   16.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0015   11.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  6  1  6  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
 10 11  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 13 16  2  0  0  0  0
 14 19  2  0  0  0  0
  2 15  1  6  0  0  0
 16 29  1  0  0  0  0
 17 30  2  0  0  0  0
 18 28  2  0  0  0  0
 19 31  1  0  0  0  0
 20 15  1  0  0  0  0
 21 33  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  2  0  0  0  0
 25 23  2  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  2  0  0  0  0
 30 26  1  0  0  0  0
 31 26  2  0  0  0  0
 11 32  1  1  0  0  0
 33 32  1  0  0  0  0
 34 20  2  0  0  0  0
 35 21  2  0  0  0  0
  1 36  1  6  0  0  0
  4 37  1  6  0  0  0
  7 38  1  1  0  0  0
  9 39  1  1  0  0  0
 10 40  1  6  0  0  0
 41 13  1  0  0  0  0
 42 14  1  0  0  0  0
 43 16  1  0  0  0  0
 44 19  1  0  0  0  0
 45 17  1  0  0  0  0
 46 18  1  0  0  0  0
 12 47  1  6  0  0  0
 48 36  1  0  0  0  0
 49 47  1  0  0  0  0
 50 44  1  0  0  0  0
 51 46  1  0  0  0  0
 52 45  1  0  0  0  0
 53 43  1  0  0  0  0
  9 12  1  0  0  0  0
  7 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (985)
4099

>  <Formula> (985)
C34H42O19

>  <MolWeight> (985)
754.68588

>  <Cat> (985)
S9401

>  <Name> (985)
 3,6'-Disinapoyl sucrose

>  <Form> (985)
free base

>  <CAS> (985)
139891-98-8

$$$$
S9403 Ecliptasaponin A.cdx
csChFnd80/03032216422D

 48 53  0  0  0  0  0  0  0  0999 V2000
   14.6450    5.3768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4147    6.0817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6450    4.0430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8683    6.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8683    4.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1983    5.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4286    7.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4147    3.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3001    2.3294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8823    7.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8683    3.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1331    5.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1776    4.0292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9959    6.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6450    8.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9959    3.3243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0947    2.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    5.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    4.0292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9820    1.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9959    4.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5769    3.3381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7656    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5769    1.9420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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>  <CAS> (986)
78285-90-2

$$$$
S9406 Sauchinone.cdx
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>  <Mol_ID> (987)
4104

>  <Formula> (987)
C20H20O6

>  <MolWeight> (987)
356.3692

>  <Cat> (987)
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Sauchinone

>  <CAS> (987)
177931-17-8

$$$$
S9411 Liensinine.cdx
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4109

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Liensinine

>  <Form> (988)
free base

>  <CAS> (988)
2586-96-1

$$$$
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>  <Cat> (989)
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Yangonin

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free base

>  <CAS> (989)
500-62-9

$$$$
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free base

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17086-76-9

$$$$
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$$$$
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$$$$
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M  END
>  <Mol_ID> (993)
4119

>  <Formula> (993)
C28H32O16

>  <MolWeight> (993)
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>  <Cat> (993)
S9423

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Narcissoside

>  <Form> (993)
free base

>  <CAS> (993)
604-80-8

$$$$
S9428 Brazilin.cdx
csChFnd80/03032216422D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (994)
4123

>  <Formula> (994)
C16H14O5

>  <MolWeight> (994)
286.27936

>  <Cat> (994)
S9428

>  <Name> (994)
Brazilin

>  <Form> (994)
free base

>  <CAS> (994)
474-07-7

$$$$
S9430 Tomatidine.cdx
csChFnd80/03032216422D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (995)
4125

>  <Formula> (995)
C27H46ClNO2

>  <MolWeight> (995)
452.11264

>  <Cat> (995)
S9430

>  <Name> (995)
Tomatidine

>  <Form> (995)
free base

>  <CAS> (995)
6192-62-7

$$$$
S9431 Dehydrocorydalin.cdx
csChFnd80/03032216422D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (996)
4126

>  <Formula> (996)
C22H24NO4+

>  <MolWeight> (996)
366.43026

>  <Cat> (996)
S9431

>  <Name> (996)
Dehydrocorydalin

>  <Form> (996)
free base

>  <CAS> (996)
30045-16-0

$$$$
S9437 Echinatin.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (997)
4131

>  <Formula> (997)
C16H14O4

>  <MolWeight> (997)
270.27996

>  <Cat> (997)
S9437

>  <Name> (997)
Echinatin

>  <Form> (997)
free base

>  <CAS> (997)
34221-41-5

$$$$
S9440 Naringenin chalcone.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (998)
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>  <Formula> (998)
C15H12O5

>  <MolWeight> (998)
272.25278

>  <Cat> (998)
S9440

>  <Name> (998)
Naringenin chalcone

>  <Form> (998)
free base

>  <CAS> (998)
73692-50-9

$$$$
S9441 Sibiricose A5.cdx
csChFnd80/03032216422D

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>  <MolWeight> (999)
518.4652

>  <Cat> (999)
S9441

>  <Name> (999)
Sibiricose A5

>  <Form> (999)
free base

>  <CAS> (999)
107912-97-0

$$$$

csChFnd80/03032216422D

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>  <Mol_ID> (1,000)
4144

>  <Formula> (1,000)
C11H12O3

>  <MolWeight> (1,000)
192.21118

>  <Cat> (1,000)
S5834

>  <Name> (1,000)
p-Coumaric acid ethyl ester

>  <Synonyms> (1,000)
N/A

>  <Target> (1,000)
Immunology & Inflamm

>  <Form> (1,000)
ethyl ester

>  <CAS> (1,000)
7362-39-2

>  <URL> (1,000)
http://www.selleckchem.com/products/p-coumaric-acid-ethyl-ester.html

$$$$

csChFnd80/03032216422D

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C21H28O5

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360.44402

>  <Cat> (1,001)
S5869

>  <Name> (1,001)
Cortisone

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>  <CAS> (1,001)
53-06-5

$$$$

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>  <Mol_ID> (1,002)
4173

>  <Formula> (1,002)
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>  <MolWeight> (1,002)
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>  <Cat> (1,002)
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>  <Name> (1,002)
1,2,3,4,5,6-Hexabromocyclohexane

>  <Synonyms> (1,002)
NSC7908

>  <Target> (1,002)
JAK

>  <Form> (1,002)
Free Base

>  <CAS> (1,002)
1837-91-8

>  <URL> (1,002)
http://www.selleckchem.com/products/hexabromocyclohexane.html

$$$$

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>  <Mol_ID> (1,003)
4174

>  <Formula> (1,003)
C16H15N3O3

>  <MolWeight> (1,003)
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>  <Cat> (1,003)
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>  <Name> (1,003)
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>  <Synonyms> (1,003)
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>  <Target> (1,003)
JAK

>  <Form> (1,003)
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>  <CAS> (1,003)
202475-60-3

>  <URL> (1,003)
http://www.selleckchem.com/products/janex-1.html

$$$$

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    4.8610    2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0456    2.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9368    4.1992    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.5104    8.3968    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.9361    6.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7385    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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 20  1  0  0  0  0
 14 19  1  0  0  0  0
  7 11  1  0  0  0  0
  4  7  1  0  0  0  0
  6 21  1  0  0  0  0
  2 22  1  0  0  0  0
  1 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,004)
4175

>  <Formula> (1,004)
C16H13Br2N3O3

>  <MolWeight> (1,004)
455.10072

>  <Cat> (1,004)
S5904

>  <Name> (1,004)
WHI-P97

>  <Synonyms> (1,004)
N/A

>  <Target> (1,004)
JAK

>  <Form> (1,004)
Free Base

>  <CAS> (1,004)
211555-05-4

>  <URL> (1,004)
http://www.selleckchem.com/products/whi-p97.html

$$$$

csChFnd80/03032216422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2211    4.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6500    1.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8783    2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    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
  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
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,005)
4177

>  <Formula> (1,005)
C7H5NO4

>  <MolWeight> (1,005)
167.1189

>  <Cat> (1,005)
S5906

>  <Name> (1,005)
2,4-Pyridinedicarboxylic acid

>  <Synonyms> (1,005)
Lutidinic Acid; 2,4-Dicarboxypyridine; 2,4-PDCA

>  <Target> (1,005)
Others

>  <Form> (1,005)
Free Base

>  <CAS> (1,005)
499-80-9

>  <URL> (1,005)
http://www.selleckchem.com/products/pyridinedicarboxylic-acid.html

$$$$

csChFnd80/03032216422D

 29 33  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.4000    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
    1.9125    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4834    6.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    7.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6958    8.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082    7.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7579    3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3327    5.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3227    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0473    6.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0373    4.5682    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  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  1  4  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 12 13  1  0  0  0  0
  7 15  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
 16 21  2  0  0  0  0
 22 23  2  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
 24 27  1  0  0  0  0
 22 24  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 19 22  1  0  0  0  0
 11 16  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,006)
4186

>  <Formula> (1,006)
C22H23N5O2

>  <MolWeight> (1,006)
389.45032

>  <Cat> (1,006)
S5917

>  <Name> (1,006)
Solcitinib

>  <Synonyms> (1,006)
GLPG0778, GSK2586184

>  <Target> (1,006)
JAK

>  <Form> (1,006)
Free Base

>  <CAS> (1,006)
1206163-45-2

>  <URL> (1,006)
http://www.selleckchem.com/products/solcitinib.html

$$$$

csChFnd80/03032216422D

 30 34  0  0  0  0  0  0  0  0999 V2000
    2.4337    7.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    7.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    5.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547    5.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6501    5.0955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    5.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    7.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    7.8522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1486    5.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745    6.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1810    7.5609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3744    6.4274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  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
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 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
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,007)
4187

>  <Formula> (1,007)
C22H15FN4O2S

>  <MolWeight> (1,007)
418.4435032

>  <Cat> (1,007)
S5918

>  <Name> (1,007)
CAY10602

>  <Synonyms> (1,007)
N/A

>  <Target> (1,007)
Sirtuin

>  <Form> (1,007)
Free Base

>  <CAS> (1,007)
374922-43-7

>  <URL> (1,007)
http://www.selleckchem.com/products/cay10602.html

$$$$

csChFnd80/03032216422D

 25 26  0  0  0  0  0  0  0  0999 V2000
   10.0300    3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4549    3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2425    5.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6673    2.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
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  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
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 11 15  1  0  0  0  0
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  7  9  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  8 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,008)
4188

>  <Formula> (1,008)
C18H22ClN5S

>  <MolWeight> (1,008)
375.91878

>  <Cat> (1,008)
S5919

>  <Name> (1,008)
KHS101 hydrochloride

>  <Synonyms> (1,008)
N/A

>  <Target> (1,008)
Microtubule Associat

>  <Form> (1,008)
hydrochloride

>  <CAS> (1,008)
1784282-12-7

>  <URL> (1,008)
http://www.selleckchem.com/products/khs101-hydrochloride.html

$$$$

csChFnd80/03032216422D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.9777    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4025    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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471-05-6

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csChFnd80/03032216422D

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>  <Mol_ID> (1,010)
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N/A

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Nrf2

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Free Base

>  <CAS> (1,010)
3133-16-2

>  <URL> (1,010)
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csChFnd80/03032216422D

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Kinesin

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72926-24-0

>  <URL> (1,011)
http://www.selleckchem.com/products/k858.html

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csChFnd80/03032216422D

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Fingolimod

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162359-55-9

$$$$

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1393466-87-9

>  <URL> (1,013)
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M  END
>  <Mol_ID> (1,014)
4211

>  <Formula> (1,014)
C23H14ClF3N6O

>  <MolWeight> (1,014)
482.8450696

>  <Cat> (1,014)
S8560

>  <Name> (1,014)
Seletalisib (UCB-5857)

>  <Synonyms> (1,014)
N/A

>  <Target> (1,014)
PI3K

>  <Form> (1,014)
Free Base

>  <CAS> (1,014)
1362850-20-1

>  <URL> (1,014)
http://www.selleckchem.com/products/seletalisib-ucb-5857.html

$$$$

csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,015)
4215

>  <Formula> (1,015)
C24H18ClN3O3

>  <MolWeight> (1,015)
431.87102

>  <Cat> (1,015)
S8654

>  <Name> (1,015)
ex229 (compound 991)

>  <Synonyms> (1,015)
N/A

>  <Target> (1,015)
AMPK

>  <Form> (1,015)
Free Base

>  <CAS> (1,015)
1219739-36-2

>  <URL> (1,015)
http://www.selleckchem.com/products/ex229-compound-991.html

$$$$

csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,016)
4223

>  <Formula> (1,016)
C20H16N4O

>  <MolWeight> (1,016)
328.36724

>  <Cat> (1,016)
S8729

>  <Name> (1,016)
AZ32

>  <Synonyms> (1,016)
N/A

>  <Target> (1,016)
ATM/ATR

>  <Form> (1,016)
Free Base

>  <CAS> (1,016)
No CAS

>  <URL> (1,016)
http://www.selleckchem.com/products/az32.html

$$$$

csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,017)
4225

>  <Formula> (1,017)
C17H20F3N7O2

>  <MolWeight> (1,017)
411.3816096

>  <Cat> (1,017)
S8738

>  <Name> (1,017)
Bimiralisib (PQR309)

>  <Synonyms> (1,017)
N/A

>  <Target> (1,017)
PI3K

>  <Form> (1,017)
Free Base

>  <CAS> (1,017)
1225037-39-7

>  <URL> (1,017)
http://www.selleckchem.com/products/pqr309-bimiralisib.html

$$$$

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>  <Mol_ID> (1,018)
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>  <Formula> (1,018)
C26H26FN7O2

>  <MolWeight> (1,018)
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>  <Cat> (1,018)
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>  <Name> (1,018)
Avitinib (AC0010)

>  <Synonyms> (1,018)
N/A

>  <Target> (1,018)
EGFR

>  <Form> (1,018)
Free Base

>  <CAS> (1,018)
1557267-42-1

>  <URL> (1,018)
http://www.selleckchem.com/products/avitinib-ac0010.html

$$$$

csChFnd80/03032216422D

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>  <Mol_ID> (1,019)
4228

>  <Formula> (1,019)
C25H25F3N4O4

>  <MolWeight> (1,019)
502.4856096

>  <Cat> (1,019)
S8745

>  <Name> (1,019)
LXH254

>  <Synonyms> (1,019)
N/A

>  <Target> (1,019)
Raf

>  <Form> (1,019)
Free Base

>  <CAS> (1,019)
1800398-38-2

>  <URL> (1,019)
http://www.selleckchem.com/products/lxh254.html

$$$$

csChFnd80/03032216422D

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>  <Mol_ID> (1,020)
4231

>  <Formula> (1,020)
C21H25F3N6O2

>  <MolWeight> (1,020)
450.4574096

>  <Cat> (1,020)
S8752

>  <Name> (1,020)
leniolisib(CDZ 173)

>  <Synonyms> (1,020)
N/A

>  <Target> (1,020)
PI3K

>  <Form> (1,020)
Free Base

>  <CAS> (1,020)
1354690-24-6

>  <URL> (1,020)
http://www.selleckchem.com/products/leniolisib-cdz-173.html

$$$$

csChFnd80/03032216422D

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>  <Formula> (1,021)
C29H24FN7O

>  <MolWeight> (1,021)
505.5455632

>  <Cat> (1,021)
S8761

>  <Name> (1,021)
Adavivint (SM04690)

>  <Synonyms> (1,021)
N/A

>  <Target> (1,021)
Wnt/beta-catenin

>  <Form> (1,021)
Free Base

>  <CAS> (1,021)
1467093-03-3

>  <URL> (1,021)
http://www.selleckchem.com/products/adavivint.html

$$$$

csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,022)
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>  <Formula> (1,022)
C26H23FN8O

>  <MolWeight> (1,022)
482.5122232

>  <Cat> (1,022)
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>  <Name> (1,022)
IITZ-01

>  <Synonyms> (1,022)
N/A

>  <Target> (1,022)
Autophagy

>  <Form> (1,022)
Free Base

>  <CAS> (1,022)
1807988-47-1

>  <URL> (1,022)
http://www.selleckchem.com/products/iitz-01.html

$$$$
S9015 Homoharringtonine.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (1,023)
4246

>  <Formula> (1,023)
C29H39NO9

>  <MolWeight> (1,023)
545.62126

>  <Cat> (1,023)
S9015

>  <Name> (1,023)
Homoharringtonine

>  <CAS> (1,023)
26833-87-4

$$$$
S9026 Hastatoside.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,024)
4250

>  <Formula> (1,024)
C17H24O11

>  <MolWeight> (1,024)
404.36586

>  <Cat> (1,024)
S9026

>  <Name> (1,024)
Hastatoside

>  <Form> (1,024)
free base

>  <CAS> (1,024)
50816-24-5

$$$$

csChFnd80/03032216422D

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>  <Mol_ID> (1,025)
4253

>  <Formula> (1,025)
C22H36O3

>  <MolWeight> (1,025)
348.51944

>  <Cat> (1,025)
S9033

>  <Name> (1,025)
Incensole acetate

>  <Form> (1,025)
free base

>  <CAS> (1,025)
34701-53-6

$$$$
S9034 Isochlorogenic acid C.cdx
csChFnd80/03032216422D

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28978-02-1

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Salvianolic acid A

>  <Form> (1,031)
free base

>  <CAS> (1,031)
96574-01-5

$$$$
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3952-98-5

$$$$
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4233-96-9

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$$$$
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88273

$$$$
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$$$$
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S9102 Magnolin.cdx
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39432-56-9

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>  <CAS> (1,058)
578-74-5

$$$$
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>  <Cat> (1,059)
S9127

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Carnosol

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free base

>  <CAS> (1,059)
5957-80-2

$$$$
S9129 20(S)-Ginsenoside Rh1.cdx
csChFnd80/03032216422D

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>  <Formula> (1,060)
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>  <MolWeight> (1,060)
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>  <Cat> (1,060)
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>  <Name> (1,060)
20(S)-Ginsenoside Rh1

>  <Form> (1,060)
free base

>  <CAS> (1,060)
63223-86-9

$$$$
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>  <Formula> (1,061)
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>  <MolWeight> (1,061)
354.30872

>  <Cat> (1,061)
S9136

>  <Name> (1,061)
Neochlorogenic acid

>  <Form> (1,061)
free base

>  <CAS> (1,061)
906-33-2

$$$$
S9141 Berbamine.cdx
csChFnd80/03032216422D

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6873-13-8

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2009-24-7

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7431-77-8

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25127-29-1

$$$$
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>  <CAS> (1,079)
20316-62-5

$$$$
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>  <MolWeight> (1,080)
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>  <Cat> (1,080)
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>  <CAS> (1,080)
72581-71-6

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28831-65-4

$$$$
S9288 Casticin.cdx
csChFnd80/03032216422D

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S9288

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Casticin

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free base

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479-91-4

$$$$
S9293 Isoliquiritin.cdx
csChFnd80/03032216422D

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5041-81-6

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S9295 Dauricine.cdx
csChFnd80/03032216422D

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>  <Formula> (1,084)
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>  <Cat> (1,084)
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>  <Form> (1,084)
free base

>  <CAS> (1,084)
524-17-4

$$$$
S9298 Corylin.cdx
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M  END
>  <Mol_ID> (1,085)
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>  <Formula> (1,085)
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>  <MolWeight> (1,085)
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>  <Cat> (1,085)
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>  <Name> (1,085)
Corylin

>  <Form> (1,085)
free base

>  <CAS> (1,085)
53947-92-5

$$$$
S9299 Ginsenoside F1.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,086)
4460

>  <Formula> (1,086)
C36H62O9

>  <MolWeight> (1,086)
638.87208

>  <Cat> (1,086)
S9299

>  <Name> (1,086)
Ginsenoside F1

>  <Form> (1,086)
free base

>  <CAS> (1,086)
53963-43-2

$$$$
S9312 Cyanidin-3-O-glucoside chloride.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,087)
4468

>  <Formula> (1,087)
C21H21ClO11

>  <MolWeight> (1,087)
484.83784

>  <Cat> (1,087)
S9312

>  <Name> (1,087)
Cyanidin-3-O-glucoside chloride

>  <Form> (1,087)
free base

>  <CAS> (1,087)
7084-24-4

$$$$
S9314 Atractylenolide II.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,088)
4470

>  <Formula> (1,088)
C15H20O2

>  <MolWeight> (1,088)
232.3181

>  <Cat> (1,088)
S9314

>  <Name> (1,088)
Atractylenolide II

>  <Form> (1,088)
free base

>  <CAS> (1,088)
73069-14-4

$$$$
S9315 Praeruptorin A.cdx
csChFnd80/03032216422D

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73069-25-7

$$$$
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905-99-7

$$$$
S9322 Neodiosmin.cdx
csChFnd80/03032216422D

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38665-01-9

$$$$
S5616 4-Methylcatechol.cdx
csChFnd80/03032216422D

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452-86-8

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

$$$$
S5640 Ethyl caffeate.cdx
csChFnd80/03032216422D

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

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

$$$$
S5450 Sofalcone.cdx
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M  END
>  <Mol_ID> (1,098)
4579

>  <Formula> (1,098)
C42H72O13

>  <MolWeight> (1,098)
785.01328

>  <Cat> (1,098)
S9021

>  <Name> (1,098)
(20R)Ginsenoside Rg3

>  <Form> (1,098)
free base

>  <CAS> (1,098)
38243-03-7

$$$$
S9040 Maslinic acid.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,099)
4581

>  <Formula> (1,099)
C30H48O4

>  <MolWeight> (1,099)
472.69972

>  <Cat> (1,099)
S9040

>  <Name> (1,099)
Maslinic acid

>  <Form> (1,099)
free base

>  <CAS> (1,099)
4373-41-5

$$$$

csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,100)
4589

>  <Formula> (1,100)
C16H14N2O2

>  <MolWeight> (1,100)
266.29456

>  <Cat> (1,100)
S2115

>  <Name> (1,100)
RG 13022

>  <Synonyms> (1,100)
Tyrphostin RG13022

>  <Target> (1,100)
EGFR

>  <Form> (1,100)
Free Base

>  <CAS> (1,100)
136831-48-6

>  <URL> (1,100)
http://www.selleck.cn/products/rg-13022.html

$$$$
S5733 Stearic acid.cdx
csChFnd80/03032216422D

 20 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,101)
4595

>  <Formula> (1,101)
C18H36O2

>  <MolWeight> (1,101)
284.47724

>  <Cat> (1,101)
S5733

>  <Name> (1,101)
Stearic acid

>  <Target> (1,101)
NF-kB

>  <Form> (1,101)
free base

>  <CAS> (1,101)
21128

>  <URL> (1,101)
http://selleckchem.com/products/.html

$$$$
S9328 5,6,7-Trimethoxyflavone.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,102)
4596

>  <Formula> (1,102)
C18H16O5

>  <MolWeight> (1,102)
312.31664

>  <Cat> (1,102)
S9328

>  <Name> (1,102)
5,6,7-Trimethoxyflavone

>  <Form> (1,102)
free base

>  <CAS> (1,102)
973-67-1

$$$$
S9344 DL-Methionine.cdx
csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,103)
4600

>  <Formula> (1,103)
C5H11NO2S

>  <MolWeight> (1,103)
149.21134

>  <Cat> (1,103)
S9344

>  <Name> (1,103)
DL-Methionine

>  <Form> (1,103)
free base

>  <CAS> (1,103)
59-51-8

$$$$
S9338 Octyl gallate.cdx
csChFnd80/03032216422D

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S9338

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Octyl gallate

>  <Form> (1,104)
free base

>  <CAS> (1,104)
1034-01-1

$$$$
S5010 Indometacin Sodium.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (1,105)
4623

>  <Formula> (1,105)
C19H21ClNNaO7

>  <MolWeight> (1,105)
433.81531

>  <Cat> (1,105)
S5010

>  <Name> (1,105)
Indometacin Sodium

>  <Target> (1,105)
Others

>  <Form> (1,105)
sodium salt trihydrate 

>  <CAS> (1,105)
74252-25-8

>  <URL> (1,105)
http://selleckchem.com/products/.html

$$$$
S5254 Dasatinib hydrochloride.cdx
csChFnd80/03032216422D

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>  <Mol_ID> (1,106)
4628

>  <Formula> (1,106)
C22H27Cl2N7O2S

>  <MolWeight> (1,106)
524.46648

>  <Cat> (1,106)
S5254

>  <Name> (1,106)
Dasatinib hydrochloride

>  <Synonyms> (1,106)
BMS 354825 hydrochloride

>  <Target> (1,106)
Abl/Src

>  <Form> (1,106)
hydrochloride 

>  <CAS> (1,106)
854001-07-3

>  <URL> (1,106)
http://selleckchem.com/products/.html

$$$$

csChFnd80/03032216422D

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>  <Mol_ID> (1,107)
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>  <Formula> (1,107)
C20H34AuO9PS

>  <MolWeight> (1,107)
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>  <Cat> (1,107)
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>  <Name> (1,107)
Auranofin

>  <Synonyms> (1,107)
SKF39162

>  <Target> (1,107)
Others

>  <Form> (1,107)
Free Base

>  <CAS> (1,107)
34031-32-8

>  <URL> (1,107)
http://www.selleckchem.com/products/auranofin.html

$$$$

csChFnd80/03032216422D

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4681

>  <Formula> (1,108)
C6H10O6

>  <MolWeight> (1,108)
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>  <Cat> (1,108)
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>  <Name> (1,108)
Gluconolactone

>  <Synonyms> (1,108)
N/A

>  <Target> (1,108)
Others

>  <Form> (1,108)
Free Base

>  <CAS> (1,108)
90-80-2

>  <URL> (1,108)
http://www.selleckchem.com/products/gluconolactone.html

$$$$

csChFnd80/03032216422D

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   13.9800    5.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7800    5.9375    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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  9  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
 11 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (1,109)
4686

>  <Formula> (1,109)
C29H37N7O5S

>  <MolWeight> (1,109)
595.71298

>  <Cat> (1,109)
S5078

>  <Name> (1,109)
Osimertinib mesylate

>  <Synonyms> (1,109)
AZD9291 mesylate

>  <Target> (1,109)
EGFR

>  <Form> (1,109)
mesylate

>  <CAS> (1,109)
1421373-66-1

>  <URL> (1,109)
http://www.selleckchem.com/products/osimertinib-mesylate.html

$$$$

csChFnd80/03032216422D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2645    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0579    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6449    4.1978    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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M  END
>  <Mol_ID> (1,110)
4697

>  <Formula> (1,110)
C13H12Cl2O4

>  <MolWeight> (1,110)
303.13798

>  <Cat> (1,110)
S5561

>  <Name> (1,110)
Ethacrynic Acid

>  <Synonyms> (1,110)
N/A

>  <Target> (1,110)
Others

>  <Form> (1,110)
Free Base

>  <CAS> (1,110)
58-54-8

>  <URL> (1,110)
http://www.selleckchem.com/products/ethacrynic-acid.html

$$$$

csChFnd80/03032216422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  6 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,111)
4698

>  <Formula> (1,111)
C12H12ClN

>  <MolWeight> (1,111)
205.68338

>  <Cat> (1,111)
S5604

>  <Name> (1,111)
Diphenylamine Hydrochloride

>  <Synonyms> (1,111)
N-Phenylbenzenamine, Anilinobenzene, C.I. 10355

>  <Target> (1,111)
Others

>  <Form> (1,111)
Hydrochloride

>  <CAS> (1,111)
537-67-7

>  <URL> (1,111)
http://www.selleckchem.com/products/diphenylamine-hydrochloride.html

$$$$

csChFnd80/03032216422D

 21 21  0  0  0  0  0  0  0  0999 V2000
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    2.1000    4.8497    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
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000    4.8497    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  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
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,112)
4707

>  <Formula> (1,112)
C16H21Cl2N3

>  <MolWeight> (1,112)
326.26404

>  <Cat> (1,112)
S5670

>  <Name> (1,112)
Chloropyramine hydrochloride

>  <Synonyms> (1,112)
Halopyramine hydrochloride

>  <Target> (1,112)
Histamine Receptor

>  <Form> (1,112)
hydrochloride

>  <CAS> (1,112)
6170-42-9

>  <URL> (1,112)
http://www.selleckchem.com/products/chloropyramine-hydrochloride.html

$$$$

csChFnd80/03032216422D

 19 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1812    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507    0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 12  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,113)
4716

>  <Formula> (1,113)
C15H8N2O2

>  <MolWeight> (1,113)
248.23622

>  <Cat> (1,113)
S5686

>  <Name> (1,113)
Tryptanthrin

>  <Synonyms> (1,113)
N/A

>  <Target> (1,113)
Immunology & Inflamm

>  <Form> (1,113)
Free Base

>  <CAS> (1,113)
13220-57-0

>  <URL> (1,113)
http://www.selleckchem.com/products/tryptanthrin.html

$$$$

csChFnd80/03032216422D

 23 24  0  0  0  0  0  0  0  0999 V2000
   12.1240    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9115    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6993    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    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
  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
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
 10 14  1  0  0  0  0
  7 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
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,114)
4734

>  <Formula> (1,114)
C15H12I3NO4

>  <MolWeight> (1,114)
650.97349

>  <Cat> (1,114)
S5726

>  <Name> (1,114)
Triiodothyronine

>  <Synonyms> (1,114)
T3

>  <Target> (1,114)
Others

>  <Form> (1,114)
Free Base

>  <CAS> (1,114)
 6893-02-3

>  <URL> (1,114)
http://www.selleckchem.com/products/triiodothyronine.html

$$$$

csChFnd80/03032216422D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.2817    7.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652    8.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    7.7618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166    8.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    7.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127    6.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    6.3537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447    6.3641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0035    5.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722    5.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180    2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    2.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599    2.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4775    1.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270    7.9616    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8270    9.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2270    6.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4115    8.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9308    9.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    3.4287    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6965    3.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    4.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4914    3.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    2.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  3  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  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  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
 13 18  1  0  0  0  0
 20 21  2  0  0  0  0
 19 21  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 11 17  1  0  0  0  0
  6  8  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
  4 22  1  0  0  0  0
  2  6  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,115)
4754

>  <Formula> (1,115)
C16H20N7O6PS

>  <MolWeight> (1,115)
469.412061

>  <Cat> (1,115)
S5754

>  <Name> (1,115)
Baricitinib phosphate

>  <Synonyms> (1,115)
INCB-028050 phosphate, LY-3009104 phosphate 

>  <Target> (1,115)
JAK

>  <Form> (1,115)
phosphate

>  <CAS> (1,115)
1187595-84-1

>  <URL> (1,115)
http://www.selleckchem.com/products/baricitinib-phosphate.html

$$$$

csChFnd80/03032216422D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,116)
4770

>  <Formula> (1,116)
C6H11NOS2

>  <MolWeight> (1,116)
177.28764

>  <Cat> (1,116)
S5771

>  <Name> (1,116)
sulforaphane

>  <Synonyms> (1,116)
N/A

>  <Target> (1,116)
Nrf2

>  <Form> (1,116)
Free Base

>  <CAS> (1,116)
4478-93-7

>  <URL> (1,116)
http://www.selleckchem.com/products/sulforaphane.html

$$$$

csChFnd80/03032216422D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.7921    1.5112    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    1.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    3.3477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855    3.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659    2.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124    5.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    5.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550    1.5189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746    2.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484    3.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6746    2.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3755    3.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7711    3.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4682    2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7714    1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3781    1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8746    2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4575    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  4  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,117)
4783

>  <Formula> (1,117)
C16H17BrN2S

>  <MolWeight> (1,117)
349.28858

>  <Cat> (1,117)
S5791

>  <Name> (1,117)
Cyclic Pifithrin-¦Á hydrobromide 

>  <Synonyms> (1,117)
N/A

>  <Target> (1,117)
p53

>  <Form> (1,117)
hydrobromide 

>  <CAS> (1,117)
511296-88-1

>  <URL> (1,117)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/03032216422D

 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> (1,118)
4788

>  <Formula> (1,118)
C15H11Cl2NO3

>  <MolWeight> (1,118)
324.15874

>  <Cat> (1,118)
S5800

>  <Name> (1,118)
Alda 1

>  <Synonyms> (1,118)
N/A

>  <Target> (1,118)
Dehydrogenase

>  <Form> (1,118)
Free Base

>  <CAS> (1,118)
349438-38-6

>  <URL> (1,118)
http://www.selleckchem.com/products/alda-1.html

$$$$

csChFnd80/03032216422D

 10  9  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,119)
4792

>  <Formula> (1,119)
C5H10N2O2S

>  <MolWeight> (1,119)
162.2101

>  <Cat> (1,119)
S5804

>  <Name> (1,119)
N-Acetylcysteine amide

>  <Synonyms> (1,119)
N/A

>  <Target> (1,119)
Immunology & Inflamm

>  <Form> (1,119)
Free Base

>  <CAS> (1,119)
38520-57-9

>  <URL> (1,119)
http://www.selleckchem.com/products/n-acetylcysteine-amide.html

$$$$

csChFnd80/03032216422D

 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> (1,120)
4798

>  <Formula> (1,120)
C5H10ClN3S

>  <MolWeight> (1,120)
179.671

>  <Cat> (1,120)
S5811

>  <Name> (1,120)
Kevetrin hydrochloride

>  <Synonyms> (1,120)
Thioureidobutyronitrile HCl

>  <Target> (1,120)
p53

>  <Form> (1,120)
hydrochloride

>  <CAS> (1,120)
66592-89-0

>  <URL> (1,120)
http://www.selleckchem.com/products/kevetrin-hydrochloride.html

$$$$

csChFnd80/03032216422D

 29 31  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (1,122)
C21H16FN7O

>  <MolWeight> (1,122)
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>  <Cat> (1,122)
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acalisib (GS-9820)

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CAL-120

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PI3K

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Free Base

>  <CAS> (1,122)
870281-34-8

>  <URL> (1,122)
http://www.selleckchem.com/products/acalisib-gs-9820.html

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csChFnd80/03032216422D

 26 28  0  0  0  0  0  0  0  0999 V2000
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4823

>  <Formula> (1,123)
C19H21N3O3S

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371.45334

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S8789

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SSE15206

>  <Synonyms> (1,123)
N/A

>  <Target> (1,123)
Microtubule Associat

>  <Form> (1,123)
Free Base

>  <CAS> (1,123)
1370046-40-4

>  <URL> (1,123)
http://www.selleckchem.com/products/sse15206.html

$$$$

csChFnd80/03032216422D

 37 42  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (1,124)
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>  <Synonyms> (1,124)
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>  <Target> (1,124)
Nrf2

>  <Form> (1,124)
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>  <CAS> (1,124)
846557-71-9

>  <URL> (1,124)
http://www.selleckchem.com/products/ml385.html

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csChFnd80/03032216422D

 33 35  0  0  0  0  0  0  0  0999 V2000
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ERK

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1621999-82-3

>  <URL> (1,125)
http://www.selleckchem.com/products/cc-90003.html

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AMPK

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1219737-12-8

>  <URL> (1,126)
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4828

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C17H11NO7

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>  <Target> (1,127)
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Free Base

>  <CAS> (1,127)
313-67-7

>  <URL> (1,127)
http://www.selleckchem.com/products/aristolochic-acid-a.html

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M  END
>  <Mol_ID> (1,128)
4854

>  <Formula> (1,128)
C31H42O17

>  <MolWeight> (1,128)
686.65498

>  <Cat> (1,128)
S9473

>  <Name> (1,128)
Nuzhenide

>  <Synonyms> (1,128)
Specnuezhenide

>  <Target> (1,128)
Others

>  <Form> (1,128)
Free Base

>  <CAS> (1,128)
39011-92-2

>  <URL> (1,128)
http://www.selleckchem.com/products/nuzhenide.html

$$$$

csChFnd80/03032216422D

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 12  1  1  1  0  0  0
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M  END
>  <Mol_ID> (1,129)
4855

>  <Formula> (1,129)
C17H26O11

>  <MolWeight> (1,129)
406.38174

>  <Cat> (1,129)
S9474

>  <Name> (1,129)
Acetylharpagide

>  <Synonyms> (1,129)
N/A

>  <Target> (1,129)
Immunology & Inflamm

>  <Form> (1,129)
Free Base

>  <CAS> (1,129)
6926-14-3

>  <URL> (1,129)
http://www.selleckchem.com/products/acetylharpagide.html

$$$$

csChFnd80/03032216422D

 28 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,130)
4865

>  <Formula> (1,130)
C20H28O8

>  <MolWeight> (1,130)
396.43152

>  <Cat> (1,130)
S9488

>  <Name> (1,130)
Praeruptorin D

>  <Synonyms> (1,130)
N/A

>  <Target> (1,130)
Immunology & Inflamm

>  <Form> (1,130)
Free Base

>  <CAS> (1,130)
136085-37-5

>  <URL> (1,130)
http://www.selleckchem.com/products/praeruptorin-d.html

$$$$

csChFnd80/03032216422D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,131)
4868

>  <Formula> (1,131)
C30H48O6

>  <MolWeight> (1,131)
504.69852

>  <Cat> (1,131)
S9502

>  <Name> (1,131)
Madecassic acid

>  <Synonyms> (1,131)
Brahmic acid

>  <Target> (1,131)
Immunology & Inflamm

>  <Form> (1,131)
Free Base

>  <CAS> (1,131)
2438-80-4

>  <URL> (1,131)
http://www.selleckchem.com/products/madecassic-acid.html

$$$$

csChFnd80/03032216422D

 38 42  0  0  0  0  0  0  0  0999 V2000
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   10.7196    3.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0345    5.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
  1 21  1  6  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  2 22  1  1  0  0  0
  6  3  1  0  0  0  0
 12  3  2  0  0  0  0
  5  4  1  0  0  0  0
 20  4  1  0  0  0  0
  4 23  1  1  0  0  0
  7  4  1  0  0  0  0
 13  5  1  0  0  0  0
  5 33  1  6  0  0  0
 10  6  1  0  0  0  0
  8  6  1  0  0  0  0
  6 32  1  1  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
  7 31  1  6  0  0  0
 16  8  1  0  0  0  0
 17  8  1  0  0  0  0
  8 24  1  1  0  0  0
 14  9  1  0  0  0  0
 18 10  1  0  0  0  0
 10 26  1  1  0  0  0
 10 35  1  6  0  0  0
 16 11  1  0  0  0  0
 13 12  1  0  0  0  0
 25 15  1  0  0  0  0
 15 28  1  6  0  0  0
 15 29  1  1  0  0  0
 19 17  1  0  0  0  0
 18 30  1  6  0  0  0
 19 18  1  0  0  0  0
 27 20  1  0  0  0  0
 27 25  1  0  0  0  0
 25 34  1  1  0  0  0
 36 28  1  0  0  0  0
 24 37  2  0  0  0  0
 24 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,132)
4876

>  <Formula> (1,132)
C30H48O5

>  <MolWeight> (1,132)
488.69912

>  <Cat> (1,132)
S9514

>  <Name> (1,132)
Rotundic acid

>  <Synonyms> (1,132)
Rutundic acid

>  <Target> (1,132)
Others

>  <Form> (1,132)
Free Base

>  <CAS> (1,132)
20137-37-5

>  <URL> (1,132)
http://www.selleckchem.com/products/rotundic-acid.html

$$$$

csChFnd80/03032216422D

 35 39  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 32  1  1  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 31  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  6  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 12 19  1  1  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  1  0  0  0
 15 20  1  0  0  0  0
 16 23  1  0  0  0  0
 17 33  1  0  0  0  0
 18 24  1  6  0  0  0
 18 23  1  0  0  0  0
 20 25  1  0  0  0  0
 20 30  1  6  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 25 34  1  0  0  0  0
 25 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,133)
4877

>  <Formula> (1,133)
C30H50O2

>  <MolWeight> (1,133)
442.7168

>  <Cat> (1,133)
S9551

>  <Name> (1,133)
Uvaol

>  <Form> (1,133)
Free Base

>  <CAS> (1,133)
545-46-0

$$$$

csChFnd80/03032216422D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.5093    5.2217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4089    4.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799    5.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9352    4.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701    3.4415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8505    5.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    4.3142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0924    3.1113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7319    2.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2975    2.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5005    3.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9091    3.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1271    2.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2994    3.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1567    0.0000    0.0000 Br  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
  5  2  1  1  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  7  1  0  0  0  0
  8 10  1  6  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  1  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
  7 22  1  1  0  0  0
M  END
>  <Mol_ID> (1,134)
4881

>  <Formula> (1,134)
C17H24BrNO4

>  <MolWeight> (1,134)
386.28076

>  <Cat> (1,134)
S9560

>  <Name> (1,134)
Anisodamine Hydrobromide

>  <Synonyms> (1,134)
6-Hydroxyhyoscyamine 

>  <Target> (1,134)
Immunology & Inflamm

>  <Form> (1,134)
Hydrobromide

>  <CAS> (1,134)
55449-49-5

>  <URL> (1,134)
http://www.selleckchem.com/products/anisodamine-hydrobromide.html

$$$$

csChFnd80/03032216422D

 20 19  0  0  0  0  0  0  0  0999 V2000
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   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
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  1  2  2  0  0  0  0
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  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 10  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  1  0  0  0
 11 10  1  0  0  0  0
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 12 17  2  0  0  0  0
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  4 20  1  1  0  0  0
M  END
>  <Mol_ID> (1,135)
4886

>  <Formula> (1,135)
C9H17Cl2N5O3

>  <MolWeight> (1,135)
314.16898

>  <Cat> (1,135)
S9568

>  <Name> (1,135)
Sapropterin Dihydrochloride

>  <Synonyms> (1,135)
Tetrahydrobiopterin Dihydrochloride, R-THBP Dihydrochloride

>  <Target> (1,135)
Hydroxylase

>  <Form> (1,135)
Dihydrochloride

>  <CAS> (1,135)
69056-38-8

>  <URL> (1,135)
http://www.selleckchem.com/products/sapropterin-dihydrochloride.html

$$$$

csChFnd80/03032216422D

 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
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    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  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
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 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,136)
4889

>  <Formula> (1,136)
C10H8O5

>  <MolWeight> (1,136)
208.16752

>  <Cat> (1,136)
S9503

>  <Name> (1,136)
Fraxetin

>  <Synonyms> (1,136)
7,8-dihydroxy-6-methoxy coumarin

>  <Target> (1,136)
Others

>  <Form> (1,136)
free base

>  <CAS> (1,136)
574-84-5

>  <URL> (1,136)
http://selleckchem.com/products/.html

$$$$

csChFnd80/03032216422D

 22 21  0  0  0  0  0  0  0  0999 V2000
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    2.1000    6.0622    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    7.2746    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
    4.2000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  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
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,137)
4911

>  <Formula> (1,137)
C20H32O2

>  <MolWeight> (1,137)
304.46688

>  <Cat> (1,137)
S6185

>  <Name> (1,137)
Arachidonic acid

>  <Synonyms> (1,137)
Arachidonate

>  <Target> (1,137)
Immunology & Inflamm

>  <Form> (1,137)
free base

>  <CAS> (1,137)
506-32-1

>  <URL> (1,137)
http://www.selleck.cn/products/arachidonic-acid.html

$$$$

csChFnd80/03032216422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,138)
4931

>  <Formula> (1,138)
C10H10O2

>  <MolWeight> (1,138)
162.1852

>  <Cat> (1,138)
S6221

>  <Name> (1,138)
Methyl cinnamate

>  <Synonyms> (1,138)
N/A

>  <Target> (1,138)
Others

>  <Form> (1,138)
free base

>  <CAS> (1,138)
103-26-4

>  <URL> (1,138)
http://www.selleck.cn/products/methyl-cinnamate.html

$$$$

csChFnd80/03032216422D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2175    4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    3.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    5.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    4.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    6.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    1.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    1.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 10  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,139)
4946

>  <Formula> (1,139)
C7H6O5

>  <MolWeight> (1,139)
170.11954

>  <Cat> (1,139)
S6018

>  <Name> (1,139)
2,3,4-Trihydroxybenzoic acid

>  <Synonyms> (1,139)
N/A

>  <Target> (1,139)
Others

>  <Form> (1,139)
free base

>  <CAS> (1,139)
610-02-6

>  <URL> (1,139)
http://www.selleck.cn/products/2-3-4-trihydroxybenzoic-acid.html

$$$$

csChFnd80/03032216422D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.8090    3.7858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8090    2.3673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3952    3.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    5.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092    1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1551    5.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241    5.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    0.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7743    4.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7341    2.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8995    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1742    4.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    4.9982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    1.1549    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 16  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,140)
4975

>  <Formula> (1,140)
C15H24

>  <MolWeight> (1,140)
204.35106

>  <Cat> (1,140)
S6058

>  <Name> (1,140)
¦Â-Caryophyllene

>  <Synonyms> (1,140)
N/A

>  <Target> (1,140)
Immunology & Inflamm

>  <Form> (1,140)
free base

>  <CAS> (1,140)
87-44-5

>  <URL> (1,140)
http://www.selleck.cn/products/caryophyllene.html

$$$$

csChFnd80/03032216422D

 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> (1,141)
5004

>  <Formula> (1,141)
C29H50O2

>  <MolWeight> (1,141)
430.7061

>  <Cat> (1,141)
S6104

>  <Name> (1,141)
(¡À)-¦Á-Tocopherol

>  <Synonyms> (1,141)
N/A

>  <Target> (1,141)
Vitamin

>  <Form> (1,141)
free base

>  <CAS> (1,141)
10191-41-0

>  <URL> (1,141)
http://www.selleck.cn/products/tocopherol.html

$$$$

csChFnd80/03032216422D

 63 62  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  2  0  0  0  0
 35 38  2  0  0  0  0
 36 39  2  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
 42 45  1  0  0  0  0
 43 46  2  0  0  0  0
 44 47  2  0  0  0  0
 45 48  2  0  0  0  0
 46 49  1  0  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 53 56  1  0  0  0  0
 54 57  1  0  0  0  0
 55 58  1  0  0  0  0
 56 59  1  0  0  0  0
 57 60  1  0  0  0  0
 58 61  1  0  0  0  0
 59 62  1  0  0  0  0
 60 63  1  0  0  0  0
M  END
>  <Mol_ID> (1,142)
5017

>  <Formula> (1,142)
C57H98O6

>  <MolWeight> (1,142)
879.38442

>  <Cat> (1,142)
S6125

>  <Name> (1,142)
Glycerol trilinoleate

>  <Synonyms> (1,142)
Trilinolein

>  <Target> (1,142)
Others

>  <Form> (1,142)
free base

>  <CAS> (1,142)
537-40-6

>  <URL> (1,142)
http://www.selleck.cn/products/glycerol-trilinoleate.html

$$$$

csChFnd80/03032216422D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2725    2.1123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880    1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725    3.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6605    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9761    2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0485    2.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3641    2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8054    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    0.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,143)
5021

>  <Formula> (1,143)
C15H26O

>  <MolWeight> (1,143)
222.36634

>  <Cat> (1,143)
S6136

>  <Name> (1,143)
(¡À)-¦Á-Bisabolol

>  <Synonyms> (1,143)
N/A

>  <Target> (1,143)
Immunology & Inflamm

>  <Form> (1,143)
free base

>  <CAS> (1,143)
515-69-5

>  <URL> (1,143)
http://www.selleck.cn/products/bisabolol.html

$$$$

csChFnd80/03032216422D

  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> (1,144)
5043

>  <Formula> (1,144)
C5H8O3

>  <MolWeight> (1,144)
116.11522

>  <Cat> (1,144)
S6243

>  <Name> (1,144)
Ethyl pyruvate

>  <Synonyms> (1,144)
CTI-01

>  <Target> (1,144)
Immunology & Inflamm

>  <Form> (1,144)
free base

>  <CAS> (1,144)
617-35-6

>  <URL> (1,144)
http://www.selleck.cn/products/ethyl-pyruvate.html

$$$$

csChFnd80/03032216422D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    1.4004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.0993    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
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,145)
5046

>  <Formula> (1,145)
C6H5NO2

>  <MolWeight> (1,145)
123.1094

>  <Cat> (1,145)
S6249

>  <Name> (1,145)
Picolinic acid (PCL 016)

>  <Synonyms> (1,145)
N/A

>  <Target> (1,145)
Immunology & Inflamm

>  <Form> (1,145)
free base

>  <CAS> (1,145)
98-98-6

>  <URL> (1,145)
http://www.selleck.cn/products/picolinic-acid-pcl-016.html

$$$$

csChFnd80/03032216422D

  4  3  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
    1.2124    1.4000    0.0000 S   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
    0.0000    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  3  0  0  0  0
  2  4  1  0  0  0  0
M  END
>  <Mol_ID> (1,146)
5073

>  <Formula> (1,146)
CNNaS

>  <MolWeight> (1,146)
81.07217

>  <Cat> (1,146)
S6281

>  <Name> (1,146)
Sodium Thiocyanate

>  <Synonyms> (1,146)
Sodium rhodanide, Sodium sulfocyanate, Sodium rhodanate

>  <Target> (1,146)
Others

>  <Form> (1,146)
free base

>  <CAS> (1,146)
540-72-7

>  <URL> (1,146)
http://www.selleck.cn/products/sodium-thiocyanate.html

$$$$

csChFnd80/03032216422D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,147)
5109

>  <Formula> (1,147)
C9H10O4

>  <MolWeight> (1,147)
182.1733

>  <Cat> (1,147)
S6338

>  <Name> (1,147)
3,4-Dihydroxyhydrocinnamic acid

>  <Synonyms> (1,147)
Dihydrocaffeic acid

>  <Target> (1,147)
Others

>  <Form> (1,147)
free base

>  <CAS> (1,147)
1078-61-1

>  <URL> (1,147)
http://www.selleck.cn/products/3-4-dihydroxyhydrocinnamic-acid.html

$$$$

csChFnd80/03032216422D

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.6494    6.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494    7.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    5.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    5.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651    8.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    8.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    6.2917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2107    6.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    4.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879    7.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4666    6.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5667    4.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3665    5.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7453    5.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6452    4.6330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0239    4.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1664    3.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9238    3.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3025    4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2025    2.9743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5812    3.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7236    1.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4811    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8598    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7597    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1384    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2809    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7 13  1  6  0  0  0
  7 10  1  0  0  0  0
  8 11  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
 17 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 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
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,148)
5116

>  <Formula> (1,148)
C27H46O2

>  <MolWeight> (1,148)
402.65294

>  <Cat> (1,148)
S6348

>  <Name> (1,148)
(+)-Delta-Tocopherol

>  <Synonyms> (1,148)
8-Methyltocol

>  <Target> (1,148)
Others

>  <Form> (1,148)
free base

>  <CAS> (1,148)
119-13-1

>  <URL> (1,148)
http://www.selleck.cn/products/delta-tocopherol.html

$$$$

csChFnd80/03032216422D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   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
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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    4.9000    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
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    6.3000    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
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    1.2124    7.7000    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
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 14 18  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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 20 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 21  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
 33 34  3  0  0  0  0
M  END
>  <Mol_ID> (1,149)
5125

>  <Formula> (1,149)
C27H25N5O2

>  <MolWeight> (1,149)
451.5197

>  <Cat> (1,149)
S8755

>  <Name> (1,149)
AZ304

>  <Synonyms> (1,149)
N/A

>  <Target> (1,149)
Raf

>  <Form> (1,149)
free base

>  <CAS> (1,149)
942507-42-8

>  <URL> (1,149)
http://www.selleck.cn/products/az304.html

$$$$

csChFnd80/03032216422D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 12  1  0  0  0  0
 14 16  1  6  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
 17 21  2  0  0  0  0
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M  END
>  <Mol_ID> (1,150)
5128

>  <Formula> (1,150)
C14H21N5O2S

>  <MolWeight> (1,150)
323.41384

>  <Cat> (1,150)
S8765

>  <Name> (1,150)
PF-04965842

>  <Synonyms> (1,150)
N/A

>  <Target> (1,150)
JAK

>  <Form> (1,150)
free base

>  <CAS> (1,150)
1622902-68-4

>  <URL> (1,150)
http://www.selleck.cn/products/pf-04965842.html

$$$$

csChFnd80/03032216422D

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  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
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  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
  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
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,151)
5147

>  <Formula> (1,151)
C9H10ClNO3

>  <MolWeight> (1,151)
215.6336

>  <Cat> (1,151)
S6106

>  <Name> (1,151)
3-Chloro-L-tyrosine

>  <Synonyms> (1,151)
N/A

>  <Target> (1,151)
Others

>  <Form> (1,151)
free base

>  <CAS> (1,151)
7423-93-0

>  <URL> (1,151)
http://www.selleck.cn/products/3-chloro-l-tyrosine.html

$$$$

csChFnd80/03032216422D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4233    2.1001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4233    3.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6358    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.1001    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
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,152)
5173

>  <Formula> (1,152)
C6H11NO2

>  <MolWeight> (1,152)
129.15704

>  <Cat> (1,152)
S6322

>  <Name> (1,152)
Pipecolic acid

>  <Synonyms> (1,152)
piperidine-2-carboxylic acid

>  <Target> (1,152)
Immunology & Inflamm

>  <Form> (1,152)
free base

>  <CAS> (1,152)
535-75-1

>  <URL> (1,152)
http://www.selleck.cn/products/pipecolic-acid.html

$$$$

csChFnd80/03032216422D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    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
    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 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
    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  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> (1,153)
5176

>  <Formula> (1,153)
C5H11NO2

>  <MolWeight> (1,153)
117.14634

>  <Cat> (1,153)
S6334

>  <Name> (1,153)
DL-Norvaline

>  <Synonyms> (1,153)
2-Aminopentanoic acid, H-DL-Nva-OH, 2-Aminovaleric acid, ¦Á-Aminopentanoic acid

>  <Target> (1,153)
Others

>  <Form> (1,153)
free base

>  <CAS> (1,153)
760-78-1

>  <URL> (1,153)
http://www.selleck.cn/products/dl-norvaline.html

$$$$

csChFnd80/03032216422D

 27 30  0  0  0  0  0  0  0  0999 V2000
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    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4786    4.8927    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    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    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
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  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> (1,154)
5177

>  <Formula> (1,154)
C21H19ClNO4+

>  <MolWeight> (1,154)
384.83286

>  <Cat> (1,154)
S1292

>  <Name> (1,154)
Chelerythrine Chloride

>  <Synonyms> (1,154)
N/A

>  <Target> (1,154)
PKC

>  <Form> (1,154)
Chloride

>  <CAS> (1,154)
3895-92-9

>  <URL> (1,154)
http://www.selleck.cn/products/Chelerythrine-chloride.html

$$$$

csChFnd80/03032216422D

 28 32  0  0  0  0  0  0  0  0999 V2000
    1.7741    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882    0.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    2.1078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    2.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1868    4.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868    6.2833    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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JAK

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1883299-62-4

>  <URL> (1,155)
http://www.selleck.cn/products/pf-06700841.html

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525.6446

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S8817

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HS-10296

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N/A

>  <Target> (1,156)
EGFR

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Free Base

>  <CAS> (1,156)
1899921-05-1

>  <URL> (1,156)
http://www.selleck.cn/products/hs-10296.html

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csChFnd80/03032216422D

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5197

>  <Formula> (1,157)
C19H17N3O

>  <MolWeight> (1,157)
303.35778

>  <Cat> (1,157)
S2382

>  <Name> (1,157)
Evodiamine

>  <Synonyms> (1,157)
Isoevodiamine

>  <Target> (1,157)
NF-¦ÊB

>  <Form> (1,157)
Free Base

>  <CAS> (1,157)
518-17-2

>  <URL> (1,157)
http://www.selleck.cn/products/Evodiamine(Isoevodiamine).html

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csChFnd80/03032216422D

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5204

>  <Formula> (1,158)
C13H8Cl2N2O4

>  <MolWeight> (1,158)
327.11962

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S3030

>  <Name> (1,158)
Niclosamide

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Niclocide

>  <Target> (1,158)
STAT

>  <Form> (1,158)
Free Base

>  <CAS> (1,158)
50-65-7

>  <URL> (1,158)
http://www.selleck.cn/products/niclosamide-niclocide.html

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5223

>  <Formula> (1,159)
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>  <MolWeight> (1,159)
260.24208

>  <Cat> (1,159)
S5887

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Khellin

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Amicardine, Corafurone, Methafrone

>  <Target> (1,159)
Anti-infection

>  <Form> (1,159)
Free Base

>  <CAS> (1,159)
82-02-0

>  <URL> (1,159)
http://www.selleck.cn/products/khellin.html

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M  END
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5262

>  <Formula> (1,164)
C13H18O

>  <MolWeight> (1,164)
190.28142

>  <Cat> (1,164)
S6431

>  <Name> (1,164)
Damascenone

>  <Synonyms> (1,164)
N/A

>  <Target> (1,164)
Others

>  <Form> (1,164)
Free Base

>  <CAS> (1,164)
23696-85-7

>  <URL> (1,164)
http://www.selleck.cn/products/damascenone.html

$$$$

csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,165)
5296

>  <Formula> (1,165)
C17H21ClN2O2S

>  <MolWeight> (1,165)
352.87884

>  <Cat> (1,165)
S6472

>  <Name> (1,165)
Tinoridine hydrochloride

>  <Synonyms> (1,165)
Y-3642 HCl

>  <Target> (1,165)
Immunology & Inflamm

>  <Form> (1,165)
hydrochloride

>  <CAS> (1,165)
25913-34-2

>  <URL> (1,165)
http://www.selleck.cn/products/tinoridine-hydrochloride.html

$$$$

csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,166)
5306

>  <Formula> (1,166)
C23H18N6O2

>  <MolWeight> (1,166)
410.42802

>  <Cat> (1,166)
S7137

>  <Name> (1,166)
GLPG0634 analogue

>  <Synonyms> (1,166)
N/A

>  <Target> (1,166)
JAK

>  <Form> (1,166)
Free Base

>  <CAS> (1,166)
1206101-20-3

>  <URL> (1,166)
http://www.selleck.cn/products/glpg0634.html

$$$$

csChFnd80/03032216422D

 40 44  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,167)
5309

>  <Formula> (1,167)
C29H39ClN7O2P

>  <MolWeight> (1,167)
584.092421

>  <Cat> (1,167)
S8229

>  <Name> (1,167)
Brigatinib (AP26113)

>  <Synonyms> (1,167)
N/A

>  <Target> (1,167)
ALK

>  <Form> (1,167)
Free Base

>  <CAS> (1,167)
1197953-54-0

>  <URL> (1,167)
http://www.selleck.cn/products/brigatinib-ap26113.html

$$$$

csChFnd80/03032216422D

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M  END
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Selective JAK3 inhibitor 1

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N/A

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JAK

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Free Base

>  <CAS> (1,168)
1443235-95-7

>  <URL> (1,168)
http://www.selleck.cn/products/selective-jak3-inhibitor-1.html

$$$$

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>  <Mol_ID> (1,169)
5312

>  <Formula> (1,169)
C37H41N9O3S

>  <MolWeight> (1,169)
691.84494

>  <Cat> (1,169)
S8701

>  <Name> (1,169)
MK-8353 (SCH900353)

>  <Synonyms> (1,169)
N/A

>  <Target> (1,169)
ERK

>  <Form> (1,169)
Free Base

>  <CAS> (1,169)
1184173-73-6

>  <URL> (1,169)
http://www.selleck.cn/products/mk-8353-sch900353.html

$$$$

csChFnd80/03032216422D

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6572

>  <Formula> (1,170)
C14H14ClFN8

>  <MolWeight> (1,170)
348.7659632

>  <Cat> (1,170)
S2162

>  <Name> (1,170)
AZD1480

>  <Synonyms> (1,170)
N/A

>  <Target> (1,170)
JAK

>  <Form> (1,170)
free base

>  <CAS> (1,170)
935666-88-9

>  <URL> (1,170)
http://www.selleck.cn/products/AZD1480.html

$$$$

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>  <Mol_ID> (1,171)
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>  <Formula> (1,171)
C13H13NO3S

>  <MolWeight> (1,171)
263.31222

>  <Cat> (1,171)
S6497

>  <Name> (1,171)
SMI-16a

>  <Synonyms> (1,171)
N/A

>  <Target> (1,171)
Pim

>  <Form> (1,171)
free base

>  <CAS> (1,171)
587852-28-6

>  <URL> (1,171)
http://www.selleck.cn/products/smi-16a.html

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csChFnd80/03032216422D

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free base

>  <CAS> (1,172)
1811510-56-1

>  <URL> (1,172)
http://www.selleck.cn/products/pf-6260933.html

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LX2343

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BACE

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free base

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333745-53-2

>  <URL> (1,173)
http://www.selleck.cn/products/lx2343.html

$$$$

csChFnd80/03032216422D

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6594

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C16H15N3O2

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Compound 401

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N/A

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DNA-PK

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free base

>  <CAS> (1,174)
168425-64-7

>  <URL> (1,174)
http://www.selleck.cn/products/compound-401.html

$$$$

csChFnd80/03032216422D

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>  <Mol_ID> (1,175)
6597

>  <Formula> (1,175)
C16H12N2O3

>  <MolWeight> (1,175)
280.27808

>  <Cat> (1,175)
S6509

>  <Name> (1,175)
AG 494

>  <Synonyms> (1,175)
N/A

>  <Target> (1,175)
EGFR

>  <Form> (1,175)
free base

>  <CAS> (1,175)
133550-35-3

>  <URL> (1,175)
http://www.selleck.cn/products/ag-494.html

$$$$

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>  <Name> (1,176)
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>  <Target> (1,176)
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>  <CAS> (1,176)
1032754-81-6

>  <URL> (1,176)
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195371-52-9

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133550-34-2

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947914-18-3

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1532593-30-8

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1513879-21-4

>  <URL> (1,189)
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M  END
>  <Mol_ID> (1,191)
6638

>  <Formula> (1,191)
C20H25F3N6O3

>  <MolWeight> (1,191)
454.4461096

>  <Cat> (1,191)
S6577

>  <Name> (1,191)
PKC-theta inhibitor

>  <Synonyms> (1,191)
N/A

>  <Target> (1,191)
PKC

>  <Form> (1,191)
free base

>  <CAS> (1,191)
736048-65-0

>  <URL> (1,191)
http://www.selleck.cn/products/pkc-theta-inhibitor.html

$$$$

csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,192)
6656

>  <Formula> (1,192)
C21H17N3O2S

>  <MolWeight> (1,192)
375.44358

>  <Cat> (1,192)
S8704

>  <Name> (1,192)
iCRT14

>  <Synonyms> (1,192)
N/A

>  <Target> (1,192)
Wnt/beta-catenin

>  <Form> (1,192)
free base

>  <CAS> (1,192)
677331-12-3

>  <URL> (1,192)
http://www.selleck.cn/products/icrt14.html

$$$$

csChFnd80/03032216422D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,193)
6661

>  <Formula> (1,193)
C25H28N4O2S

>  <MolWeight> (1,193)
448.58042

>  <Cat> (1,193)
S8826

>  <Name> (1,193)
BAY-293

>  <Synonyms> (1,193)
N/A

>  <Target> (1,193)
Rho

>  <Form> (1,193)
free base

>  <CAS> (1,193)
2244904-70-7

>  <URL> (1,193)
http://www.selleck.cn/products/bay-293.html

$$$$

csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,194)
6666

>  <Formula> (1,194)
C25H23N5O2S

>  <MolWeight> (1,194)
457.54742

>  <Cat> (1,194)
S8867

>  <Name> (1,194)
Bentamapimod

>  <Synonyms> (1,194)
N/A

>  <Target> (1,194)
JNK

>  <Form> (1,194)
free base

>  <CAS> (1,194)
848344-36-5

>  <URL> (1,194)
http://www.selleck.cn/products/bentamapimod.html

$$$$

csChFnd80/03032216422D

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229476-53-3

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N/A

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EGFR

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153436-54-5

>  <URL> (1,196)
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Immunology & Inflamm

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1675-66-7

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100872-83-1

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ERK

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118409-62-4

>  <URL> (1,199)
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289483-69-8

>  <URL> (1,202)
http://www.selleck.cn/products/e7820.html

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JNK

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1438391-30-0

>  <URL> (1,210)
http://www.selleck.cn/products/cc-401-hydrochloride.html

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6754

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C17H15N5O2

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321.3333

>  <Cat> (1,211)
S6740

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DB07268

>  <Synonyms> (1,211)
N/A

>  <Target> (1,211)
JNK

>  <Form> (1,211)
Free Base

>  <CAS> (1,211)
929007-72-7

>  <URL> (1,211)
http://www.selleck.cn/products/db07268.html

$$$$

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6757

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469.58126

>  <Cat> (1,212)
S6744

>  <Name> (1,212)
Inauhzin

>  <Synonyms> (1,212)
N/A

>  <Target> (1,212)
Sirtuin

>  <Form> (1,212)
Free Base

>  <CAS> (1,212)
309271-94-1

>  <URL> (1,212)
http://www.selleck.cn/products/inauhzin.html

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N/A

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Wnt/beta-catenin

>  <Form> (1,213)
Free Base

>  <CAS> (1,213)
664993-53-7

>  <URL> (1,213)
http://www.selleck.cn/products/jw55.html

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1126084-37-4

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Free Base

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38136-70-8

>  <URL> (1,216)
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1642288-47-8

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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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  1 19  1  0  0  0  0
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  2 21  1  1  0  0  0
M  END
>  <Mol_ID> (1,226)
6804

>  <Formula> (1,226)
C18H37NO2

>  <MolWeight> (1,226)
299.49188

>  <Cat> (1,226)
S2210

>  <Name> (1,226)
Sphingosine

>  <Synonyms> (1,226)
2-amino-4-trans-octadecene-1,3-diol,C18 Sphingosine

>  <Target> (1,226)
Others

>  <Form> (1,226)
Free Base

>  <CAS> (1,226)
123-78-4

>  <URL> (1,226)
http://www.selleck.cn/products/sphingosine.html

$$$$

csChFnd80/03032216422D

 19 19  0  0  0  0  0  0  0  0999 V2000
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    4.2845    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.2142    3.2760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
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 11  6  1  6  0  0  0
M  END
>  <Mol_ID> (1,227)
6809

>  <Formula> (1,227)
C11H15ClN2O5

>  <MolWeight> (1,227)
290.7002

>  <Cat> (1,227)
S2935

>  <Name> (1,227)
Nicotinamide Riboside Chloride

>  <Synonyms> (1,227)
N/A

>  <Target> (1,227)
Others

>  <Form> (1,227)
Chloride

>  <CAS> (1,227)
23111-00-4

>  <URL> (1,227)
http://www.selleck.cn/products/nicotinamide-riboside-chloride.html

$$$$

csChFnd80/03032216422D

 39 43  0  0  0  0  0  0  0  0999 V2000
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   12.9813    1.2289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8911    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6748    3.6589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1330    3.6817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
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 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
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 11 13  1  0  0  0  0
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 12 24  2  0  0  0  0
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 15 20  1  0  0  0  0
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 18 23  1  0  0  0  0
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 22 24  1  0  0  0  0
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 17 36  1  6  0  0  0
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  9 39  1  1  0  0  0
M  END
>  <Mol_ID> (1,228)
6813

>  <Formula> (1,228)
C31H41NO4

>  <MolWeight> (1,228)
491.66154

>  <Cat> (1,228)
S6647

>  <Name> (1,228)
Bardoxolone

>  <Synonyms> (1,228)
CDDO,RTA 401

>  <Target> (1,228)
Nrf2

>  <Form> (1,228)
Free Base

>  <CAS> (1,228)
218600-44-3

>  <URL> (1,228)
http://www.selleck.cn/products/bardoxolone.html

$$$$

csChFnd80/03032216422D

 31 35  0  0  0  0  0  0  0  0999 V2000
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   14.4173    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,229)
6821

>  <Formula> (1,229)
C25H20N4O2

>  <MolWeight> (1,229)
408.4519

>  <Cat> (1,229)
S6658

>  <Name> (1,229)
ETC-206

>  <Synonyms> (1,229)
ETC-1907206

>  <Target> (1,229)
MNK

>  <Form> (1,229)
Free Base

>  <CAS> (1,229)
1464151-33-4

>  <URL> (1,229)
http://www.selleck.cn/products/etc-206.html

$$$$

csChFnd80/03032216422D

 37 40  0  0  0  0  0  0  0  0999 V2000
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1191385-19-9

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FLT3

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630124-46-8

>  <URL> (1,231)
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6825

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435.22098

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S6663

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MGL-3196

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VIA-3196

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Others

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Free Base

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920509-32-6

>  <URL> (1,232)
http://www.selleck.cn/products/mgl-3196.html

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Rho

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Free Base

>  <CAS> (1,233)
1922098-69-8

>  <URL> (1,233)
http://www.selleck.cn/products/ccg-222740.html

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>  <Mol_ID> (1,234)
6835

>  <Formula> (1,234)
C20H14ClN3O

>  <MolWeight> (1,234)
347.79766

>  <Cat> (1,234)
S6680

>  <Name> (1,234)
L-779450

>  <Synonyms> (1,234)
L-779,450

>  <Target> (1,234)
Raf

>  <Form> (1,234)
Free Base

>  <CAS> (1,234)
303727-31-3

>  <URL> (1,234)
http://www.selleck.cn/products/l-779450.html

$$$$

csChFnd80/03032216422D

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>  <Mol_ID> (1,235)
6838

>  <Formula> (1,235)
C23H24N4O6

>  <MolWeight> (1,235)
452.45986

>  <Cat> (1,235)
S6689

>  <Name> (1,235)
Merimepodib

>  <Synonyms> (1,235)
Merimempodib; MMPD; VI-21,497; VX-497

>  <Target> (1,235)
Dehydrogenase

>  <Form> (1,235)
Free Base

>  <CAS> (1,235)
198821-22-6

>  <URL> (1,235)
http://www.selleck.cn/products/merimepodib.html

$$$$

csChFnd80/03032216422D

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>  <Mol_ID> (1,236)
6841

>  <Formula> (1,236)
C23H21N5O

>  <MolWeight> (1,236)
383.44574

>  <Cat> (1,236)
S8500

>  <Name> (1,236)
BAY1125976

>  <Synonyms> (1,236)
N/A

>  <Target> (1,236)
Akt

>  <Form> (1,236)
Free Base

>  <CAS> (1,236)
1402608-02-9

>  <URL> (1,236)
http://www.selleck.cn/products/bay1125976.html

$$$$

csChFnd80/03032216422D

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>  <Mol_ID> (1,237)
6845

>  <Formula> (1,237)
C17H16BrF4NO2

>  <MolWeight> (1,237)
422.2120528

>  <Cat> (1,237)
S8904

>  <Name> (1,237)
USP25/28 inhibitor AZ1

>  <Synonyms> (1,237)
N/A

>  <Target> (1,237)
DUB

>  <Form> (1,237)
Free Base

>  <CAS> (1,237)
2165322-94-9

>  <URL> (1,237)
http://www.selleck.cn/products/usp25-28-inhibitor-az1.html

$$$$

csChFnd80/03032216422D

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>  <Mol_ID> (1,238)
6849

>  <Formula> (1,238)
C18H15ClN4O2

>  <MolWeight> (1,238)
354.7903

>  <Cat> (1,238)
S8949

>  <Name> (1,238)
Olutasidenib (FT-2102)

>  <Synonyms> (1,238)
N/A

>  <Target> (1,238)
Dehydrogenase

>  <Form> (1,238)
Free Base

>  <CAS> (1,238)
1887014-12-1

>  <URL> (1,238)
http://www.selleck.cn/products/olutasidenib-ft-2102.html

$$$$

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M  END
>  <Mol_ID> (1,239)
6851

>  <Formula> (1,239)
C33H40O18

>  <MolWeight> (1,239)
724.6599

>  <Cat> (1,239)
S9096

>  <Name> (1,239)
ligustroflavone

>  <Synonyms> (1,239)
Nuezhenoside

>  <Target> (1,239)
AMPK

>  <Form> (1,239)
Free Base

>  <CAS> (1,239)
260413-62-5

>  <URL> (1,239)
http://www.selleck.cn/products/ligustroflavone.html

$$$$

csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,240)
6854

>  <Formula> (1,240)
C48H28O30

>  <MolWeight> (1,240)
1084.71792

>  <Cat> (1,240)
S9131

>  <Name> (1,240)
Punicalagin

>  <Synonyms> (1,240)
N/A

>  <Target> (1,240)
Immunology & Inflammation related

>  <Form> (1,240)
Free Base

>  <CAS> (1,240)
65995-63-3

>  <URL> (1,240)
http://www.selleck.cn/products/punicalagin.html

$$$$

csChFnd80/03032216422D

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    7.2743    9.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3363   10.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1859   11.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 22  1  6  0  0  0
  3  2  1  0  0  0  0
  4  9  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9 24  1  6  0  0  0
 10  2  1  0  0  0  0
 11  6  1  0  0  0  0
 12 14  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  1  1  0  0  0  0
 16 19  1  0  0  0  0
 17  5  1  0  0  0  0
 18 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20 23  1  0  0  0  0
 21  6  1  0  0  0  0
 22 20  1  0  0  0  0
 23 15  2  0  0  0  0
 24 26  1  0  0  0  0
 18 25  1  6  0  0  0
 14 26  1  6  0  0  0
 27  5  2  0  0  0  0
  3 28  1  1  0  0  0
  4 29  1  1  0  0  0
  7 30  1  6  0  0  0
  8 31  1  1  0  0  0
 32 25  1  0  0  0  0
 33 25  2  0  0  0  0
 12 34  1  1  0  0  0
 35 15  1  0  0  0  0
 16 36  1  6  0  0  0
 37 39  2  0  0  0  0
 38 32  2  0  0  0  0
 39 33  1  0  0  0  0
 40 37  1  0  0  0  0
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 21 20  2  0  0  0  0
 17 18  1  0  0  0  0
 37 38  1  0  0  0  0
 12  7  1  0  0  0  0
 16  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,241)
6858

>  <Formula> (1,241)
C28H34O14

>  <MolWeight> (1,241)
594.56116

>  <Cat> (1,241)
S9235

>  <Name> (1,241)
Didymin

>  <Synonyms> (1,241)
Neoponcirin, Isosakuranetin-7-O-rutinoside

>  <Target> (1,241)
p53

>  <Form> (1,241)
Free Base

>  <CAS> (1,241)
14259-47-3

>  <URL> (1,241)
http://www.selleck.cn/products/didymin.html

$$$$

csChFnd80/03032216422D

 39 43  0  0  0  0  0  0  0  0999 V2000
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    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  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  2  0  0  0  0
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 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
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 16 19  1  0  0  0  0
 12 16  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
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 32 35  1  0  0  0  0
 30 31  1  0  0  0  0
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  5 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,242)
6862

>  <Formula> (1,242)
C29H28F3N5O2

>  <MolWeight> (1,242)
535.5601296

>  <Cat> (1,242)
S2213

>  <Name> (1,242)
AMG-47a

>  <Synonyms> (1,242)
N/A

>  <Target> (1,242)
Src

>  <Form> (1,242)
Free Base

>  <CAS> (1,242)
882663-88-9

>  <URL> (1,242)
http://www.selleck.cn/products/.html

$$$$

csChFnd80/03032216422D

 38 39  0  0  0  0  0  0  0  0999 V2000
   13.3116    6.2668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1072    5.5367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3116    7.6393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0053    5.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    6.2668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1072    4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8158    8.0919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1072    8.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7938    7.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6978    5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    7.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    3.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7134    9.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6978    4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6841    4.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    4.5364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0412   11.8402    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.2650   11.3093    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.4687    9.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071    6.9319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 34  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
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 16 20  1  0  0  0  0
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 17 22  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
  3 37  1  1  0  0  0
  2 38  1  1  0  0  0
M  END
>  <Mol_ID> (1,243)
6872

>  <Formula> (1,243)
C23H30Cl2NNa2O6P

>  <MolWeight> (1,243)
564.346701

>  <Cat> (1,243)
S2441

>  <Name> (1,243)
Estramustine phosphate sodium

>  <Synonyms> (1,243)
EMP, Emcyt, Estracyt

>  <Target> (1,243)
Microtubule Associated

>  <Form> (1,243)
Phosphate sodium

>  <CAS> (1,243)
52205-73-9

>  <URL> (1,243)
http://www.selleck.cn/products/estramustine-phosphate-sodium.html

$$$$

csChFnd80/03032216422D

 18 19  0  0  0  0  0  0  0  0999 V2000
   11.5290    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9290    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6290    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  7 10  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 14  1  0  0  0  0
  2  5  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,244)
6873

>  <Formula> (1,244)
C13H17N3O2

>  <MolWeight> (1,244)
247.29298

>  <Cat> (1,244)
S2444

>  <Name> (1,244)
Parbendazole

>  <Synonyms> (1,244)
SKF 29044

>  <Target> (1,244)
Microtubule Associated

>  <Form> (1,244)
Free Base

>  <CAS> (1,244)
14255-87-9

>  <URL> (1,244)
http://www.selleck.cn/products/parbendazole.html

$$$$

csChFnd80/03032216422D

 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
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M  END
>  <Mol_ID> (1,245)
6886

>  <Formula> (1,245)
C12H15N3O6

>  <MolWeight> (1,245)
297.264

>  <Cat> (1,245)
S2427

>  <Name> (1,245)
Triglycidyl Isocyanurate (Teroxirone)

>  <Synonyms> (1,245)
Tris(2,3-epoxypropyl) Isocyanurate, TGI, TGIC

>  <Target> (1,245)
p53

>  <Form> (1,245)
Free Base

>  <CAS> (1,245)
2451-62-9

>  <URL> (1,245)
http://www.selleckchem.com/products/triglycidyl-isocyanurat.html

$$$$

csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,246)
6894

>  <Formula> (1,246)
C16H19Cl2N3O4S

>  <MolWeight> (1,246)
420.31076

>  <Cat> (1,246)
S8900

>  <Name> (1,246)
SR18662 

>  <Synonyms> (1,246)
N/A

>  <Target> (1,246)
KLF

>  <Form> (1,246)
Free Base

>  <CAS> (1,246)
no cas

>  <URL> (1,246)
http://www.selleckchem.com/products/sr18662.html

$$$$

csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,247)
6895

>  <Formula> (1,247)
C16H14Cl2N8O

>  <MolWeight> (1,247)
405.24136

>  <Cat> (1,247)
S8903

>  <Name> (1,247)
AS2863619

>  <Synonyms> (1,247)
N/A

>  <Target> (1,247)
CDK

>  <Form> (1,247)
Free Base

>  <CAS> (1,247)
2241300-51-4

>  <URL> (1,247)
http://www.selleckchem.com/products/as2863619.html

$$$$

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1640294-30-9

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221243-82-9

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csChFnd80/03032216422D

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152121-53-4

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csChFnd80/03032216422D

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STAT

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285986-31-4

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http://www.selleckchem.com/products/stat-in-1.html

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csChFnd80/03032216422D

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ERK5-IN-2

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N/A

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ERK

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1888305-96-1

>  <URL> (1,254)
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csChFnd80/03032216422D

 19 20  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (1,255)
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Kinesin

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>  <CAS> (1,255)
86030-08-2

>  <URL> (1,255)
http://www.selleckchem.com/products/btb-1.html

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csChFnd80/03032216422D

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p38 MAPK

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1784751-19-4

>  <URL> (1,256)
http://www.selleckchem.com/products/ta-02.html

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csChFnd80/03032216422D

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EGFR

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186611-04-1

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  3  4  2  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  2  0  0  0  0
  9  5  1  0  0  0  0
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 29 24  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 38 40  1  0  0  0  0
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M  END
>  <Mol_ID> (1,258)
6943

>  <Formula> (1,258)
C32H39N7O4

>  <MolWeight> (1,258)
585.69656

>  <Cat> (1,258)
S6813

>  <Name> (1,258)
Mobocertinib (TAK788)

>  <Synonyms> (1,258)
AP32788

>  <Target> (1,258)
EGFR

>  <Form> (1,258)
Free Base

>  <CAS> (1,258)
1847461-43-1

>  <URL> (1,258)
http://www.selleckchem.com/products/tak788.html

$$$$

csChFnd80/03032216422D

 20 19  0  0  0  0  0  0  0  0999 V2000
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,259)
6948

>  <Formula> (1,259)
C16H22Cl2N2

>  <MolWeight> (1,259)
313.26528

>  <Cat> (1,259)
S6822

>  <Name> (1,259)
TMB dihydrochloride

>  <Synonyms> (1,259)
3,3',5,5'-Tetramethylbenzidine dihydrochloride hydrate, TMB-d, BM blue dihydrochloride, Sure Blue TMB

>  <Target> (1,259)
Dyes

>  <Form> (1,259)
Dihydrochloride

>  <CAS> (1,259)
64285-73-0

>  <URL> (1,259)
http://www.selleckchem.com/products/tmb-dihydrochloride.html

$$$$

csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,260)
6956

>  <Formula> (1,260)
C43H46F3N7O7S

>  <MolWeight> (1,260)
861.9282496

>  <Cat> (1,260)
S8888

>  <Name> (1,260)
GMB-475

>  <Synonyms> (1,260)
N/A

>  <Target> (1,260)
PROTAC

>  <Form> (1,260)
Free Base

>  <CAS> (1,260)
no cas

>  <URL> (1,260)
http://www.selleckchem.com/products/gmb-475.html

$$$$

csChFnd80/03032216422D

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  1 24  1  0  0  0  0
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M  END
>  <Mol_ID> (1,261)
6972

>  <Formula> (1,261)
C17H21ClN4O3S2

>  <MolWeight> (1,261)
428.95664

>  <Cat> (1,261)
S0209

>  <Name> (1,261)
BVT2733

>  <Synonyms> (1,261)
N/A

>  <Target> (1,261)
Dehydrogenase

>  <Form> (1,261)
Free Base

>  <CAS> (1,261)
376640-41-4

>  <URL> (1,261)
http://www.selleckchem.com/products/bvt-2733.html

$$$$

csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,262)
6980

>  <Formula> (1,262)
C39H65N5O8

>  <MolWeight> (1,262)
731.9621

>  <Cat> (1,262)
S0328

>  <Name> (1,262)
MMAF

>  <Synonyms> (1,262)
Monomethylauristatin F

>  <Target> (1,262)
Microtubule Associat

>  <Form> (1,262)
Free Base

>  <CAS> (1,262)
745017-94-1

>  <URL> (1,262)
http://www.selleckchem.com/products/mmaf.html

$$$$

csChFnd80/03032216422D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,263)
6981

>  <Formula> (1,263)
C21H18F3N5O

>  <MolWeight> (1,263)
413.3957296

>  <Cat> (1,263)
S0360

>  <Name> (1,263)
EGFR?Inhibitor

>  <Synonyms> (1,263)
N/A

>  <Target> (1,263)
EGFR

>  <Form> (1,263)
Free Base

>  <CAS> (1,263)
879127-07-8

>  <URL> (1,263)
http://www.selleckchem.com/products/egfr-inhibitor.html

$$$$

csChFnd80/03032216422D

 36 39  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,264)
6982

>  <Formula> (1,264)
C26H34N6O3S

>  <MolWeight> (1,264)
510.65156

>  <Cat> (1,264)
S0391

>  <Name> (1,264)
TG-89

>  <Synonyms> (1,264)
N/A

>  <Target> (1,264)
JAK

>  <Form> (1,264)
Free Base

>  <CAS> (1,264)
936091-56-4

>  <URL> (1,264)
http://www.selleckchem.com/products/tg-89.html

$$$$

csChFnd80/03032216422D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,265)
6996

>  <Formula> (1,265)
C22H20Cl2N4O4

>  <MolWeight> (1,265)
475.3246

>  <Cat> (1,265)
S0788

>  <Name> (1,265)
ML210

>  <Synonyms> (1,265)
CID 49766530

>  <Target> (1,265)
Glutathione Peroxida

>  <Form> (1,265)
Free Base

>  <CAS> (1,265)
1360705-96-9

>  <URL> (1,265)
http://www.selleckchem.com/products/ml210.html

$$$$

csChFnd80/03032216422D

 23 25  0  0  0  0  0  0  0  0999 V2000
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  5 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,266)
6997

>  <Formula> (1,266)
C18H11BrN2O2

>  <MolWeight> (1,266)
367.19614

>  <Cat> (1,266)
S1050

>  <Name> (1,266)
TCS PIM-1 1 

>  <Synonyms> (1,266)
SC 204330

>  <Target> (1,266)
Pim

>  <Form> (1,266)
Free Base

>  <CAS> (1,266)
491871-58-0

>  <URL> (1,266)
http://www.selleckchem.com/products/tcs-pim-1-1.html

$$$$

csChFnd80/03032216422D

 45 48  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,267)
7000

>  <Formula> (1,267)
C32H43ClN2O9

>  <MolWeight> (1,267)
635.14482

>  <Cat> (1,267)
S2447

>  <Name> (1,267)
Ansamitocin P-3

>  <Synonyms> (1,267)
Antibiotic C 15003P3

>  <Target> (1,267)
ADC Cytotoxin

>  <Form> (1,267)
Free Base

>  <CAS> (1,267)
66584-72-3

>  <URL> (1,267)
http://www.selleckchem.com/products/ansamitocin-p-3-maytansinol-isobutyrate.html

$$$$

csChFnd80/03032216422D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,268)
7002

>  <Formula> (1,268)
C21H22ClNO

>  <MolWeight> (1,268)
339.85848

>  <Cat> (1,268)
S4922

>  <Name> (1,268)
NSC632839

>  <Synonyms> (1,268)
N/A

>  <Target> (1,268)
DUB

>  <Form> (1,268)
Free Base

>  <CAS> (1,268)
157654-67-6

>  <URL> (1,268)
http://www.selleckchem.com/products/nsc-632839.html

$$$$

csChFnd80/03032216422D

 23 25  0  0  0  0  0  0  0  0999 V2000
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7008

>  <Formula> (1,269)
C18H14N2O3

>  <MolWeight> (1,269)
306.31536

>  <Cat> (1,269)
S6805

>  <Name> (1,269)
Tyrphostin AG-528

>  <Synonyms> (1,269)
Tyrphostin B66, AG 528

>  <Target> (1,269)
EGFR

>  <Form> (1,269)
Free Base

>  <CAS> (1,269)
133550-49-9

>  <URL> (1,269)
http://www.selleckchem.com/products/tyrphostin-ag-528.html

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csChFnd80/03032216422D

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>  <Mol_ID> (1,270)
7024

>  <Formula> (1,270)
C18H20N4O4

>  <MolWeight> (1,270)
356.3758

>  <Cat> (1,270)
S7794

>  <Name> (1,270)
JNK Inhibitor VIII

>  <Synonyms> (1,270)
TCS?JNK?6o

>  <Target> (1,270)
JNK

>  <Form> (1,270)
Free Base

>  <CAS> (1,270)
894804-07-0

>  <URL> (1,270)
http://www.selleckchem.com/products/jnk-inhibitor-viii.html

$$$$

csChFnd80/03032216422D

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>  <Mol_ID> (1,271)
7026

>  <Formula> (1,271)
C30H28O8

>  <MolWeight> (1,271)
516.53852

>  <Cat> (1,271)
S7862

>  <Name> (1,271)
Rottlerin

>  <Synonyms> (1,271)
Mallotoxin, NSC 56346, NSC 94525

>  <Target> (1,271)
PKC

>  <Form> (1,271)
Free Base

>  <CAS> (1,271)
82-08-6

>  <URL> (1,271)
http://www.selleckchem.com/products/rottlerin.html

$$$$

csChFnd80/03032216422D

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>  <Mol_ID> (1,272)
7029

>  <Formula> (1,272)
C21H25F2N7O2

>  <MolWeight> (1,272)
445.4657064

>  <Cat> (1,272)
S8784

>  <Name> (1,272)
PQR620

>  <Synonyms> (1,272)
N/A

>  <Target> (1,272)
mTOR

>  <Form> (1,272)
Free Base

>  <CAS> (1,272)
1927857-56-4

>  <URL> (1,272)
http://www.selleckchem.com/products/pqr620.html

$$$$

csChFnd80/03032216422D

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free base

>  <CAS> (1,273)
890655-80-8

>  <URL> (1,273)
http://www.selleckchem.com/products/verdiperstat.html

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csChFnd80/03032216422D

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Ras

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free base

>  <CAS> (1,274)
84783-01-7

>  <URL> (1,274)
http://www.selleckchem.com/products/k-ras-in-1.html

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csChFnd80/03032216422D

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>  <Formula> (1,275)
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S0268

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MAP4K

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free base

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2306178-56-1

>  <URL> (1,275)
http://www.selleckchem.com/products/dmx-5084.html

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csChFnd80/03032216422D

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7070

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C16H18N2O2S

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302.39132

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S0279

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Dimethylenastron

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Kinesin

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free base

>  <CAS> (1,276)
863774-58-7

>  <URL> (1,276)
http://www.selleckchem.com/products/dimethylenastron.html

$$$$

csChFnd80/03032216422D

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>  <Formula> (1,277)
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>  <CAS> (1,277)
1196723-93-9

>  <URL> (1,277)
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$$$$

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TR-14035

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Integrin

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free base

>  <CAS> (1,278)
232271-19-1

>  <URL> (1,278)
http://www.selleckchem.com/products/tr-14035.html

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csChFnd80/03032216422D

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>  <Mol_ID> (1,279)
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C17H9NO3

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S0399

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SJB2-043

>  <Target> (1,279)
DUB

>  <Form> (1,279)
free base

>  <CAS> (1,279)
63388-44-3

>  <URL> (1,279)
http://www.selleckchem.com/products/sjb2-043.html

$$$$

csChFnd80/03032216422D

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>  <Mol_ID> (1,280)
7086

>  <Formula> (1,280)
C22H16ClN3O2

>  <MolWeight> (1,280)
389.83434

>  <Cat> (1,280)
S0444

>  <Name> (1,280)
Indibulin

>  <Target> (1,280)
Microtubule Associat

>  <Form> (1,280)
free base

>  <CAS> (1,280)
204205-90-3

>  <URL> (1,280)
http://www.selleckchem.com/products/Indibulin.html

$$$$

csChFnd80/03032216422D

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C21H13ClF3N3O2

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S0445

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SC-43

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phosphatase

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free base

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1400989-25-4

>  <URL> (1,281)
http://www.selleckchem.com/products/sc-43.html

$$$$

csChFnd80/03032216422D

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>  <Formula> (1,282)
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>  <CAS> (1,282)
292168-79-7

>  <URL> (1,282)
http://www.selleckchem.com/products/ky1220.html

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free base

>  <CAS> (1,283)
1197996-80-7

>  <URL> (1,283)
http://www.selleckchem.com/products/cbl-0137.html

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7101

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C23H40N2O3

>  <MolWeight> (1,284)
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S0752

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AUDA

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Epoxide Hydrolase

>  <Form> (1,284)
free base

>  <CAS> (1,284)
479413-70-2

>  <URL> (1,284)
http://www.selleckchem.com/products/auda.html

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7103

>  <Formula> (1,285)
C17H17N3O

>  <MolWeight> (1,285)
279.33638

>  <Cat> (1,285)
S0777

>  <Name> (1,285)
APX-115 free base

>  <Target> (1,285)
NADPH-oxidase

>  <Form> (1,285)
free base

>  <CAS> (1,285)
1270084-92-8

>  <URL> (1,285)
http://www.selleckchem.com/products/apx-115-free-base.html

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>  <Name> (1,286)
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>  <Form> (1,286)
mesylate

>  <CAS> (1,286)
870087-36-8

>  <URL> (1,286)
http://www.selleckchem.com/products/apilimod-mesylate.html

$$$$

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13161-75-6

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50298-90-3

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 25 27  1  0  0  0  0
 17 28  1  1  0  0  0
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 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
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 39 40  1  0  0  0  0
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 47 49  1  0  0  0  0
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 41 48  1  1  0  0  0
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 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
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 29 62  1  0  0  0  0
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M  END
>  <Mol_ID> (1,291)
7119

>  <Formula> (1,291)
C43H57N5O11S

>  <MolWeight> (1,291)
852.00458

>  <Cat> (1,291)
S2440

>  <Name> (1,291)
Vindesine sulfate

>  <Target> (1,291)
Microtubule Associat

>  <Form> (1,291)
sulfate

>  <CAS> (1,291)
59917-39-4

>  <URL> (1,291)
http://www.selleckchem.com/products/vindesine-sulfate.html

$$$$

csChFnd80/03032216422D

 12 12  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  2  0  0  0  0
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 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,292)
7123

>  <Formula> (1,292)
C10H14O

>  <MolWeight> (1,292)
150.21756

>  <Cat> (1,292)
S3205

>  <Name> (1,292)
Perillaldehyde

>  <Target> (1,292)
AhR

>  <Form> (1,292)
free base

>  <CAS> (1,292)
18031-40-8

>  <URL> (1,292)
http://www.selleckchem.com/products/perillaldehyde.html

$$$$

csChFnd80/03032216422D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8653    3.6939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,293)
7124

>  <Formula> (1,293)
C21H32O2

>  <MolWeight> (1,293)
316.47758

>  <Cat> (1,293)
S3206

>  <Name> (1,293)
5a-Pregnane-3,20-dione

>  <Target> (1,293)
Microtubule Associat

>  <Form> (1,293)
free base

>  <CAS> (1,293)
566-65-4

>  <URL> (1,293)
http://www.selleckchem.com/products/5a-pregnane-320-dione.html

$$$$

csChFnd80/03032216422D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.0951    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
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  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,294)
7131

>  <Formula> (1,294)
C7H7NO2

>  <MolWeight> (1,294)
137.13598

>  <Cat> (1,294)
S3220

>  <Name> (1,294)
Trigonelline

>  <Target> (1,294)
Phospholipase (e.g. 

>  <Form> (1,294)
free base

>  <CAS> (1,294)
535-83-1

>  <URL> (1,294)
http://www.selleckchem.com/products/trigonelline.html

$$$$

csChFnd80/03032216422D

 23 24  0  0  0  0  0  0  0  0999 V2000
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 12  2  1  1  0  0  0
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 10  5  1  6  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,295)
7132

>  <Formula> (1,295)
C16H22O7

>  <MolWeight> (1,295)
326.34168

>  <Cat> (1,295)
S3222

>  <Name> (1,295)
Raspberry ketone glucoside

>  <Target> (1,295)
ROS

>  <Form> (1,295)
free base

>  <CAS> (1,295)
38963-94-9

>  <URL> (1,295)
http://www.selleckchem.com/products/raspberry-ketone-glucoside.html

$$$$

csChFnd80/03032216422D

 13 13  0  0  0  0  0  0  0  0999 V2000
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  1  7  1  0  0  0  0
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  8  2  1  1  0  0  0
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M  END
>  <Mol_ID> (1,296)
7133

>  <Formula> (1,296)
C7H14O6

>  <MolWeight> (1,296)
194.18246

>  <Cat> (1,296)
S3223

>  <Name> (1,296)
L-Quebrachitol

>  <Target> (1,296)
TGF-beta/Smad

>  <Form> (1,296)
free base

>  <CAS> (1,296)
642-38-6

>  <URL> (1,296)
http://www.selleckchem.com/products/l-quebrachitol.html

$$$$

csChFnd80/03032216422D

 32 37  0  0  0  0  0  0  0  0999 V2000
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 13  2  1  1  0  0  0
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M  END
>  <Mol_ID> (1,297)
7134

>  <Formula> (1,297)
C26H34O6

>  <MolWeight> (1,297)
442.54456

>  <Cat> (1,297)
S3224

>  <Name> (1,297)
Cinobufagin

>  <Target> (1,297)
ATM/ATR

>  <Form> (1,297)
free base

>  <CAS> (1,297)
470-37-1

>  <URL> (1,297)
http://www.selleckchem.com/products/cinobufagin.html

$$$$

csChFnd80/03032216422D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,298)
7135

>  <Formula> (1,298)
C20H28O2

>  <MolWeight> (1,298)
300.43512

>  <Cat> (1,298)
S3226

>  <Name> (1,298)
Dehydroabietic acid

>  <Target> (1,298)
Anti-infection

>  <Form> (1,298)
free base

>  <CAS> (1,298)
1740-19-8

>  <URL> (1,298)
http://www.selleckchem.com/products/dehydroabietic-acid.html

$$$$

csChFnd80/03032216422D

 28 33  0  0  0  0  0  0  0  0999 V2000
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 24  2  1  1  0  0  0
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  5  6  1  0  0  0  0
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>  <Mol_ID> (1,299)
7141

>  <Formula> (1,299)
C24H32O4

>  <MolWeight> (1,299)
384.50848

>  <Cat> (1,299)
S3238

>  <Name> (1,299)
Resibufogenin

>  <Target> (1,299)
RIP kinase

>  <Form> (1,299)
free base

>  <CAS> (1,299)
465-39-4

>  <URL> (1,299)
http://www.selleckchem.com/products/resibufogenin.html

$$$$

csChFnd80/03032216422D

 21 22  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,300)
7143

>  <Formula> (1,300)
C17H18O4

>  <MolWeight> (1,300)
286.32242

>  <Cat> (1,300)
S3241

>  <Name> (1,300)
Loureirin A

>  <Target> (1,300)
Akt

>  <Form> (1,300)
free base

>  <CAS> (1,300)
119425-89-7

>  <URL> (1,300)
http://www.selleckchem.com/products/loureirin-a.html

$$$$

csChFnd80/03032216422D

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M  END
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C18H20O5

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free base

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119425-90-0

>  <URL> (1,301)
http://www.selleckchem.com/products/loureirin-b.html

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csChFnd80/03032216422D

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M  END
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7156

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C16H12O4

>  <MolWeight> (1,302)
268.26408

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S3256

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Tectochrysin

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NF-¦ÊB

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free base

>  <CAS> (1,302)
520-28-5

>  <URL> (1,302)
http://www.selleckchem.com/products/tectochrysin.html

$$$$

csChFnd80/03032216422D

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7160

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C21H26O6

>  <MolWeight> (1,303)
374.42754

>  <Cat> (1,303)
S3261

>  <Name> (1,303)
Myrislignan

>  <Target> (1,303)
Interleukins

>  <Form> (1,303)
free base

>  <CAS> (1,303)
171485-39-5

>  <URL> (1,303)
http://www.selleckchem.com/products/myrislignan.html

$$$$

csChFnd80/03032216422D

 25 27  0  0  0  0  0  0  0  0999 V2000
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7161

>  <Formula> (1,304)
C16H18O9

>  <MolWeight> (1,304)
354.30872

>  <Cat> (1,304)
S3262

>  <Name> (1,304)
Scopolin

>  <Target> (1,304)
Sirtuin

>  <Form> (1,304)
free base

>  <CAS> (1,304)
531-44-2

>  <URL> (1,304)
http://www.selleckchem.com/products/scopolin.html

$$$$

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free base

>  <CAS> (1,305)
17650-84-9

>  <URL> (1,305)
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$$$$

csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,306)
7170

>  <Formula> (1,306)
C30H16O8

>  <MolWeight> (1,306)
504.44324

>  <Cat> (1,306)
S3273

>  <Name> (1,306)
Hypericin

>  <Target> (1,306)
MAO

>  <Form> (1,306)
free base

>  <CAS> (1,306)
548-04-9

>  <URL> (1,306)
http://www.selleckchem.com/products/hypericin.html

$$$$

csChFnd80/03032216422D

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>  <Mol_ID> (1,307)
7171

>  <Formula> (1,307)
C27H30O16

>  <MolWeight> (1,307)
610.5175

>  <Cat> (1,307)
S3274

>  <Name> (1,307)
Glucosyl-vitexin

>  <Target> (1,307)
Peroxidases

>  <Form> (1,307)
free base

>  <CAS> (1,307)
76135-82-5

>  <URL> (1,307)
http://www.selleckchem.com/products/glucosyl-vitexin.html

$$$$

csChFnd80/03032216422D

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>  <Mol_ID> (1,308)
7172

>  <Formula> (1,308)
C12H16O4

>  <MolWeight> (1,308)
224.25304

>  <Cat> (1,308)
S3275

>  <Name> (1,308)
Senkyunolide I

>  <Target> (1,308)
ERK

>  <Form> (1,308)
free base

>  <CAS> (1,308)
94596-28-8

>  <URL> (1,308)
http://www.selleckchem.com/products/senkyunolide-i.html

$$$$

csChFnd80/03032216422D

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>  <Mol_ID> (1,309)
7180

>  <Formula> (1,309)
C27H34O12

>  <MolWeight> (1,309)
550.55166

>  <Cat> (1,309)
S3284

>  <Name> (1,309)
Tracheloside

>  <Target> (1,309)
phosphatase

>  <Form> (1,309)
free base

>  <CAS> (1,309)
33464-71-0

>  <URL> (1,309)
http://www.selleckchem.com/products/tracheloside.html

$$$$

csChFnd80/03032216422D

 26 29  0  0  0  0  0  0  0  0999 V2000
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    6.1541    6.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3441    8.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6013    9.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0053    4.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4 17  1  0  0  0  0
  4 26  1  0  0  0  0
  5 18  1  0  0  0  0
  6 20  2  0  0  0  0
  7 25  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  2  0  0  0  0
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 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
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 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,310)
7184

>  <Formula> (1,310)
C19H12O7

>  <MolWeight> (1,310)
352.29438

>  <Cat> (1,310)
S3289

>  <Name> (1,310)
Daphnoretin

>  <Target> (1,310)
PKC

>  <Form> (1,310)
free base

>  <CAS> (1,310)
2034-69-7

>  <URL> (1,310)
http://www.selleckchem.com/products/daphnoretin.html

$$$$

csChFnd80/03032216422D

 19 18  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  6  0  0  0
M  END
>  <Mol_ID> (1,311)
7186

>  <Formula> (1,311)
C17H24O2

>  <MolWeight> (1,311)
260.37126

>  <Cat> (1,311)
S3292

>  <Name> (1,311)
Falcarindiol

>  <Target> (1,311)
NOS

>  <Form> (1,311)
free base

>  <CAS> (1,311)
225110-25-8

>  <URL> (1,311)
http://www.selleckchem.com/products/falcarindiol.html

$$$$

csChFnd80/03032216422D

 30 32  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 13 10  1  0  0  0  0
 10 14  1  1  0  0  0
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 11 16  1  1  0  0  0
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 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
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 25 20  1  0  0  0  0
 20 21  1  1  0  0  0
 25 26  1  6  0  0  0
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M  END
>  <Mol_ID> (1,312)
7187

>  <Formula> (1,312)
C17H24O11

>  <MolWeight> (1,312)
404.36586

>  <Cat> (1,312)
S3293

>  <Name> (1,312)
Gardenoside

>  <Target> (1,312)
Interleukins

>  <Form> (1,312)
free base

>  <CAS> (1,312)
24512-62-7

>  <URL> (1,312)
http://www.selleckchem.com/products/gardenoside.html

$$$$

csChFnd80/03032216422D

 20 22  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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  7 13  1  0  0  0  0
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M  END
>  <Mol_ID> (1,313)
7188

>  <Formula> (1,313)
C16H17NO3

>  <MolWeight> (1,313)
271.31108

>  <Cat> (1,313)
S3294

>  <Name> (1,313)
Demethyl-Coclaurine

>  <Target> (1,313)
Adrenergic Receptor

>  <Form> (1,313)
free base

>  <CAS> (1,313)
5843-65-2

>  <URL> (1,313)
http://www.selleckchem.com/products/demethyl-coclaurine.html

$$$$

csChFnd80/03032216422D

 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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  1  2  2  0  0  0  0
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  2  8  1  0  0  0  0
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 10 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,314)
7190

>  <Formula> (1,314)
C16H12O6

>  <MolWeight> (1,314)
300.26288

>  <Cat> (1,314)
S3296

>  <Name> (1,314)
Hispidulin

>  <Target> (1,314)
Pim

>  <Form> (1,314)
free base

>  <CAS> (1,314)
1447-88-7

>  <URL> (1,314)
http://www.selleckchem.com/products/hispidulin.html

$$$$

csChFnd80/03032216422D

 17 19  0  0  0  0  0  0  0  0999 V2000
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    3.6453    1.1969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  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
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3 13  1  1  0  0  0
  7 13  1  1  0  0  0
 12 14  2  0  0  0  0
  5 15  1  0  0  0  0
  3 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,315)
7192

>  <Formula> (1,315)
C12H16N2O

>  <MolWeight> (1,315)
204.26824

>  <Cat> (1,315)
S3298

>  <Name> (1,315)
Caulophylline (N-Methylcytisine)

>  <Target> (1,315)
AChR

>  <Form> (1,315)
free base

>  <CAS> (1,315)
486-86-2 (63699-79-6, 207-643-8)

>  <URL> (1,315)
http://www.selleckchem.com/products/caulophylline-n-methylcytisine-.html

$$$$

csChFnd80/03032216422D

 24 27  0  0  0  0  0  0  0  0999 V2000
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  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
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  3 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,316)
7193

>  <Formula> (1,316)
C19H18NO4+

>  <MolWeight> (1,316)
324.35052

>  <Cat> (1,316)
S3299

>  <Name> (1,316)
Demethyleneberberine

>  <Target> (1,316)
Peroxidases

>  <Form> (1,316)
free base

>  <CAS> (1,316)
25459-91-0

>  <URL> (1,316)
http://www.selleckchem.com/products/demethyleneberberine.html

$$$$

csChFnd80/03032216422D

 37 39  0  0  0  0  0  0  0  0999 V2000
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  3  9  1  0  0  0  0
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 14 15  1  0  0  0  0
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 14 13  1  1  0  0  0
 19 20  1  1  0  0  0
 16 21  1  1  0  0  0
 18 22  1  6  0  0  0
 16 23  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
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 35 30  1  0  0  0  0
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 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,317)
7195

>  <Formula> (1,317)
C25H24O12

>  <MolWeight> (1,317)
516.45086

>  <Cat> (1,317)
S3301

>  <Name> (1,317)
Cynarin

>  <Target> (1,317)
CD markers

>  <Form> (1,317)
free base

>  <CAS> (1,317)
30964-13-7

>  <URL> (1,317)
http://www.selleckchem.com/products/cynarin.html

$$$$

csChFnd80/03032216422D

 24 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,318)
7198

>  <Formula> (1,318)
C19H17NO4

>  <MolWeight> (1,318)
323.34258

>  <Cat> (1,318)
S3304

>  <Name> (1,318)
Stylopine (Trahydocoptisine)

>  <Target> (1,318)
NOS

>  <Form> (1,318)
free base

>  <CAS> (1,318)
4312-32-7

>  <URL> (1,318)
http://www.selleckchem.com/products/stylopine-trahydocoptisine-.html

$$$$

csChFnd80/03032216422D

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342777-54-2

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Akt

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1313881-70-7

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1093070-16-6

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>  <Mol_ID> (1,324)
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>  <Formula> (1,324)
C28H23Cl5N2O2

>  <MolWeight> (1,324)
596.75942

>  <Cat> (1,324)
S6851

>  <Name> (1,324)
RA-190

>  <Target> (1,324)
Proteasome

>  <Form> (1,324)
free base

>  <CAS> (1,324)
1617495-03-0

>  <URL> (1,324)
http://www.selleckchem.com/products/ra-190.html

$$$$

csChFnd80/03032216422D

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>  <Mol_ID> (1,325)
7221

>  <Formula> (1,325)
C30H30O8

>  <MolWeight> (1,325)
518.5544

>  <Cat> (1,325)
S6852

>  <Name> (1,325)
Gossypol

>  <Target> (1,325)
Dehydrogenase

>  <Form> (1,325)
free base

>  <CAS> (1,325)
303-45-7

>  <URL> (1,325)
http://www.selleckchem.com/products/gossypol.html

$$$$

csChFnd80/03032216422D

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>  <Mol_ID> (1,326)
7225

>  <Formula> (1,326)
C29H35F3N8O5S

>  <MolWeight> (1,326)
664.6990096

>  <Cat> (1,326)
S6868

>  <Name> (1,326)
Alflutinib (AST2818) mesylate

>  <Target> (1,326)
EGFR

>  <Form> (1,326)
mesylate

>  <CAS> (1,326)
1869057-83-9

>  <URL> (1,326)
http://www.selleckchem.com/products/alflutinib-ast2818-.html

$$$$

csChFnd80/03032216422D

  7  5  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,327)
7227

>  <Formula> (1,327)
C2H2NNaO3

>  <MolWeight> (1,327)
111.03195

>  <Cat> (1,327)
S6871

>  <Name> (1,327)
Sodium oxamate

>  <Target> (1,327)
LDH

>  <Form> (1,327)
Sodium

>  <CAS> (1,327)
565-73-1

>  <URL> (1,327)
http://www.selleckchem.com/products/sodium-oxamate.html

$$$$

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2408648-20-2

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845959-50-4

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1034895-42-5

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http://www.selleckchem.com/products/9-ing-41.html

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free base

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1422365-93-2

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57818-44-7

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M  END
>  <Mol_ID> (1,345)
7289

>  <Formula> (1,345)
C25H20FN7O

>  <MolWeight> (1,345)
453.4710032

>  <Cat> (1,345)
S9658

>  <Name> (1,345)
SP-146

>  <Target> (1,345)
Aurora Kinase

>  <Form> (1,345)
free base

>  <CAS> (1,345)
No

>  <URL> (1,345)
http://www.selleckchem.com/products/sp-146.html

$$$$

csChFnd80/03032216422D

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4091-99-0

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62996-74-1

>  <URL> (1,348)
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   35.1775    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1775    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3899    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3278    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4780    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6283    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    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
  4  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
  9 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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  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  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  1  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  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 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
 38 40  1  0  0  0  0
 34 41  1  0  0  0  0
 30 42  1  0  0  0  0
 26 43  1  0  0  0  0
 22 44  1  0  0  0  0
 18 45  1  0  0  0  0
 14 46  1  0  0  0  0
M  END
>  <Mol_ID> (1,349)
7299

>  <Formula> (1,349)
C45H74O

>  <MolWeight> (1,349)
631.06846

>  <Cat> (1,349)
S2360

>  <Name> (1,349)
Solanesol (Nonaisoprenol)

>  <Synonyms> (1,349)
Nonaisoprenol, Betulanonaprenol

>  <Target> (1,349)
others

>  <Form> (1,349)
Free Base

>  <CAS> (1,349)
13190-97-1

>  <URL> (1,349)
https://www.selleckchem.com/products/solanesol-nonaisoprenol.html

$$$$

csChFnd80/03032216422D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.2539    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8912    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0415    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6788    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6166    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    6.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    5.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2539    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4663    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    7.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    3.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6788    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4663    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    8.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6788    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8912    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8912    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6788    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8912    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1036    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 25  2  0  0  0  0
  5  3  1  0  0  0  0
  3 11  1  0  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 16  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 24  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,350)
7308

>  <Formula> (1,350)
C22H22N2O2

>  <MolWeight> (1,350)
346.42228

>  <Cat> (1,350)
S0515

>  <Name> (1,350)
PLpro inhibitor

>  <Synonyms> (1,350)
N/A

>  <Target> (1,350)
DUB. Anti-infection

>  <Form> (1,350)
Free Base

>  <CAS> (1,350)
1093070-14-4

>  <URL> (1,350)
https://www.selleckchem.com/products/plpro-inhibitor.html

$$$$

csChFnd80/03032216422D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    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
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1012    6.2514    0.0000 N   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
    4.8497    8.4000    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    9.1000    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
    6.1012    9.1486    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
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    8.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    6.9709    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
    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  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,351)
7310

>  <Formula> (1,351)
C13H12ClNO3

>  <MolWeight> (1,351)
265.69228

>  <Cat> (1,351)
S0524

>  <Name> (1,351)
A2793

>  <Synonyms> (1,351)
Ethyl [(5-Chloroquinolin-8-yl)oxy]acetate

>  <Target> (1,351)
Potassium Channel

>  <Form> (1,351)
Free Base

>  <CAS> (1,351)
88349-90-0

>  <URL> (1,351)
https://www.selleckchem.com/products/a2793.html

$$$$

csChFnd80/03032216422D

 17 19  0  0  0  0  0  0  0  0999 V2000
    3.7324    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    4.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 11  2  0  0  0  0
  3  7  2  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 13  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
M  END
>  <Mol_ID> (1,352)
7312

>  <Formula> (1,352)
C13H8N2OS

>  <MolWeight> (1,352)
240.28042

>  <Cat> (1,352)
S0539

>  <Name> (1,352)
BTZO-1

>  <Synonyms> (1,352)
N/A

>  <Target> (1,352)
MIF. Apoptosis related

>  <Form> (1,352)
Free Base

>  <CAS> (1,352)
99420-15-2

>  <URL> (1,352)
https://www.selleckchem.com/products/btzo-1.html

$$$$

csChFnd80/03032216422D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.0473    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    8.6193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4499    0.6422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202    5.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    4.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202    6.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    7.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    2.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2159    2.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    3.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1509    1.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    5.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    6.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0893    0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686    4.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686    7.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6508    4.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5208    2.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    9.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202    9.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0208    4.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9558    3.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  2  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,353)
7323

>  <Formula> (1,353)
C21H18N2O

>  <MolWeight> (1,353)
314.38042

>  <Cat> (1,353)
S0765

>  <Name> (1,353)
MAZ51

>  <Synonyms> (1,353)
N/A

>  <Target> (1,353)
VEGFR. Akt. GSK-3. Rho. apoptosis related

>  <Form> (1,353)
Free Base

>  <CAS> (1,353)
163655-37-6

>  <URL> (1,353)
https://www.selleckchem.com/products/maz51.html

$$$$

csChFnd80/03032216422D

 33 36  0  0  0  0  0  0  0  0999 V2000
    7.3771    2.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5969    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771    4.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6435    4.2083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8566    4.9087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4325    4.9075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4325    6.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267    4.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8566    6.3092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8022    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6442    7.0087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5932    4.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1681    4.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6189    2.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8022    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2172    4.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5969    0.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0105    4.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,354)
7329

>  <Formula> (1,354)
C22H28O11

>  <MolWeight> (1,354)
468.45112

>  <Cat> (1,354)
S9029

>  <Name> (1,354)
Prim-o-glucosylcimifugin

>  <Synonyms> (1,354)
Cimifugin beta-D-glucopyranoside, Cimifugin 7-glucoside

>  <Target> (1,354)
others

>  <Form> (1,354)
Free Base

>  <CAS> (1,354)
80681-45-4

>  <URL> (1,354)
https://www.selleckchem.com/products/prim-o-glucosylcimifugin.html

$$$$

csChFnd80/03032216422D

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>  <Mol_ID> (1,355)
7336

>  <Formula> (1,355)
C51H82O21

>  <MolWeight> (1,355)
1031.18418

>  <Cat> (1,355)
S9156

>  <Name> (1,355)
Chonglou Saponin VII

>  <Synonyms> (1,355)
Dioscinin, Polyphyllin-VII, Paris saponin-VII

>  <Target> (1,355)
others

>  <Form> (1,355)
Free Base

>  <CAS> (1,355)
68124-04-9

>  <URL> (1,355)
https://www.selleckchem.com/products/chonglou-saponin-vii.html

$$$$

csChFnd80/03032216422D

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>  <Mol_ID> (1,356)
7337

>  <Formula> (1,356)
C26H40O8

>  <MolWeight> (1,356)
480.591

>  <Cat> (1,356)
S9157

>  <Name> (1,356)
Neoandrographolide

>  <Synonyms> (1,356)
N/A

>  <Target> (1,356)
Immunology & Inflammation related

>  <Form> (1,356)
Free Base

>  <CAS> (1,356)
27215-14-1

>  <URL> (1,356)
https://www.selleckchem.com/products/neoandrographolide.html

$$$$

csChFnd80/03032216422D

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>  <Mol_ID> (1,357)
7342

>  <Formula> (1,357)
C16H12O5

>  <MolWeight> (1,357)
284.26348

>  <Cat> (1,357)
S9198

>  <Name> (1,357)
Obtusifolin

>  <Synonyms> (1,357)
N/A

>  <Target> (1,357)
others

>  <Form> (1,357)
Free Base

>  <CAS> (1,357)
477-85-0

>  <URL> (1,357)
https://www.selleckchem.com/products/obtusifolin.html

$$$$

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>  <Mol_ID> (1,358)
7344

>  <Formula> (1,358)
C53H90O22

>  <MolWeight> (1,358)
1079.2685

>  <Cat> (1,358)
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>  <Name> (1,358)
Ginsenoside Rb3

>  <Synonyms> (1,358)
N/A

>  <Target> (1,358)
others

>  <Form> (1,358)
Free Base

>  <CAS> (1,358)
68406-26-8

>  <URL> (1,358)
https://www.selleckchem.com/products/ginsenoside-rb3.html

$$$$

csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,359)
7345

>  <Formula> (1,359)
C42H70O12

>  <MolWeight> (1,359)
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>  <Cat> (1,359)
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>  <Name> (1,359)
Ginsenoside Rk1

>  <Synonyms> (1,359)
N/A

>  <Target> (1,359)
others

>  <Form> (1,359)
Free Base

>  <CAS> (1,359)
494753-69-4

>  <URL> (1,359)
https://www.selleckchem.com/products/ginsenoside-rk1.html

$$$$

csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,360)
7347

>  <Formula> (1,360)
C42H66O16

>  <MolWeight> (1,360)
826.96384

>  <Cat> (1,360)
S9216

>  <Name> (1,360)
Esculentoside A

>  <Synonyms> (1,360)
N/A

>  <Target> (1,360)
Immunology & Inflammation related

>  <Form> (1,360)
Free Base

>  <CAS> (1,360)
65497-07-6

>  <URL> (1,360)
https://www.selleckchem.com/products/esculentoside-a.html

$$$$

csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,361)
7348

>  <Formula> (1,361)
C38H54O19

>  <MolWeight> (1,361)
814.82396

>  <Cat> (1,361)
S9232

>  <Name> (1,361)
Crocin II

>  <Synonyms> (1,361)
Crocin B, Crocetin gentiobiosylglucosyl ester, Tricrocin

>  <Target> (1,361)
others

>  <Form> (1,361)
Free Base

>  <CAS> (1,361)
55750-84-0

>  <URL> (1,361)
https://www.selleckchem.com/products/crocin-ii.html

$$$$

csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,362)
7350

>  <Formula> (1,362)
C19H28O12

>  <MolWeight> (1,362)
448.41842

>  <Cat> (1,362)
S9244

>  <Name> (1,362)
8-O-acetyl shanzhiside methyl ester

>  <Synonyms> (1,362)
Barlerin, ND01

>  <Target> (1,362)
others

>  <Form> (1,362)
Free Base

>  <CAS> (1,362)
57420-46-9

>  <URL> (1,362)
https://www.selleckchem.com/products/8-o-acetyl-shanzhiside-methyl-ester.html

$$$$

csChFnd80/03032216422D

 45 50  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,363)
7351

>  <Formula> (1,363)
C37H42N2O6

>  <MolWeight> (1,363)
610.73918

>  <Cat> (1,363)
S9247

>  <Name> (1,363)
Isoliensinine

>  <Synonyms> (1,363)
N/A

>  <Target> (1,363)
Immunology & Inflammation related

>  <Form> (1,363)
Free Base

>  <CAS> (1,363)
6817-41-0

>  <URL> (1,363)
https://www.selleckchem.com/products/isoliensinine.html

$$$$

csChFnd80/03032216422D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,364)
7353

>  <Formula> (1,364)
C19H20O5

>  <MolWeight> (1,364)
328.3591

>  <Cat> (1,364)
S9264

>  <Name> (1,364)
Decursin

>  <Synonyms> (1,364)
N/A

>  <Target> (1,364)
Immunology & Inflammation related

>  <Form> (1,364)
Free Base

>  <CAS> (1,364)
5928-25-6

>  <URL> (1,364)
https://www.selleckchem.com/products/decursin.html

$$$$

csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,365)
7358

>  <Formula> (1,365)
C45H76O19

>  <MolWeight> (1,365)
921.07354

>  <Cat> (1,365)
S9273

>  <Name> (1,365)
Timosaponin BII

>  <Synonyms> (1,365)
prototimosaponin AIII

>  <Target> (1,365)
others

>  <Form> (1,365)
Free Base

>  <CAS> (1,365)
136656-07-0

>  <URL> (1,365)
https://www.selleckchem.com/products/timosaponin-bii.html

$$$$

csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,366)
7359

>  <Formula> (1,366)
C48H78O17

>  <MolWeight> (1,366)
927.12272

>  <Cat> (1,366)
S9278

>  <Name> (1,366)
Saikosaponin C

>  <Synonyms> (1,366)
N/A

>  <Target> (1,366)
Anti-infection

>  <Form> (1,366)
Free Base

>  <CAS> (1,366)
20736-08-7

>  <URL> (1,366)
https://www.selleckchem.com/products/saikosaponin-c.html

$$$$

csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,367)
7360

>  <Formula> (1,367)
C16H18O10

>  <MolWeight> (1,367)
370.30812

>  <Cat> (1,367)
S9296

>  <Name> (1,367)
Fraxin

>  <Synonyms> (1,367)
Fraxetin-8-O-glucoside

>  <Target> (1,367)
Immunology & Inflammation related/Anti-infec

>  <Form> (1,367)
Free Base

>  <CAS> (1,367)
524-30-1

>  <URL> (1,367)
https://www.selleckchem.com/products/fraxin.html

$$$$

csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,368)
7362

>  <Formula> (1,368)
C57H92O28

>  <MolWeight> (1,368)
1225.32358

>  <Cat> (1,368)
S9304

>  <Name> (1,368)
Platycodin D

>  <Synonyms> (1,368)
N/A

>  <Target> (1,368)
Immunology & Inflammation related

>  <Form> (1,368)
Free Base

>  <CAS> (1,368)
58479-68-8

>  <URL> (1,368)
https://www.selleckchem.com/products/platycodin-d.html

$$$$

csChFnd80/03032216422D

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630-94-4

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Geraniin

>  <Synonyms> (1,370)
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>  <Target> (1,370)
others

>  <Form> (1,370)
Free Base

>  <CAS> (1,370)
60976-49-0

>  <URL> (1,370)
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>  <Cat> (1,371)
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(E/Z)-BCI

>  <Synonyms> (1,371)
BCI, NSC 150117

>  <Target> (1,371)
phosphatase. Apoptosis related. ROS.

>  <Form> (1,371)
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>  <CAS> (1,371)
15982-84-0

>  <URL> (1,371)
https://www.selleckchem.com/products/dual-specificity-protein-phosphatase-1-6-In

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ASK1-IN-1

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ASK

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1262041-49-5

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  2 21  1  0  0  0  0
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  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
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  5  8  1  0  0  0  0
  5 15  2  0  0  0  0
  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 14 16  2  0  0  0  0
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 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
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M  END
>  <Mol_ID> (1,373)
7396

>  <Formula> (1,373)
C16H14IN3O2

>  <MolWeight> (1,373)
407.20573

>  <Cat> (1,373)
S0151

>  <Name> (1,373)
AG-1557

>  <Synonyms> (1,373)
N/A

>  <Target> (1,373)
EGFR

>  <Form> (1,373)
Free Base

>  <CAS> (1,373)
189290-58-2

>  <URL> (1,373)
https://www.selleckchem.com/products/ag-1557.html

$$$$

csChFnd80/03032216422D

 21 22  0  0  0  0  0  0  0  0999 V2000
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  2  3  2  0  0  0  0
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  6  9  1  0  0  0  0
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  8 16  2  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,374)
7410

>  <Formula> (1,374)
C12H9ClN2O5S

>  <MolWeight> (1,374)
328.72826

>  <Cat> (1,374)
S0267

>  <Name> (1,374)
TRi-1

>  <Synonyms> (1,374)
HUN20688, TXNRD1 inhibitor 1

>  <Target> (1,374)
Thioredoxin Reductase

>  <Form> (1,374)
Free Base

>  <CAS> (1,374)
246020-68-8

>  <URL> (1,374)
https://www.selleckchem.com/products/tri-1.html

$$$$

csChFnd80/03032216422D

 20 22  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0  0  0  0
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 10 13  1  0  0  0  0
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 19 20  1  0  0  0  0
  8  5  2  0  0  0  0
M  END
>  <Mol_ID> (1,375)
7415

>  <Formula> (1,375)
C17H15NO2

>  <MolWeight> (1,375)
265.3065

>  <Cat> (1,375)
S0290

>  <Name> (1,375)
SU5204

>  <Synonyms> (1,375)
N/A

>  <Target> (1,375)
VEGFR. HER2

>  <Form> (1,375)
Free Base

>  <CAS> (1,375)
186611-11-0

>  <URL> (1,375)
https://www.selleckchem.com/products/su5204.html

$$$$

csChFnd80/03032216422D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  2 10  2  0  0  0  0
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  6  4  1  6  0  0  0
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  6  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,376)
7417

>  <Formula> (1,376)
C13H14N2O3

>  <MolWeight> (1,376)
246.26186

>  <Cat> (1,376)
S0323

>  <Name> (1,376)
Antineoplaston A10

>  <Synonyms> (1,376)
N/A

>  <Target> (1,376)
Ras

>  <Form> (1,376)
Free Base

>  <CAS> (1,376)
91531-30-5

>  <URL> (1,376)
https://www.selleckchem.com/products/antineoplaston-a10.html

$$$$

csChFnd80/03032216422D

 23 25  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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  1  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
 12 16  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,377)
7424

>  <Formula> (1,377)
C17H16FN5

>  <MolWeight> (1,377)
309.3408432

>  <Cat> (1,377)
S0373

>  <Name> (1,377)
CZC-8004

>  <Synonyms> (1,377)
CZC-00008004

>  <Target> (1,377)
Bcr-Abl

>  <Form> (1,377)
Free Base

>  <CAS> (1,377)
916603-07-1

>  <URL> (1,377)
https://www.selleckchem.com/products/czc-8004.html

$$$$

csChFnd80/03032216422D

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JAK

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1258296-60-4

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S6 Kinase

>  <Form> (1,379)
Free Base

>  <CAS> (1,379)
1265789-88-5

>  <URL> (1,379)
https://www.selleckchem.com/products/s6k-18.html

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7431

>  <Formula> (1,380)
C15H12Cl2N4O

>  <MolWeight> (1,380)
335.18798

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S0454

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Adjudin

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AF-2364

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Chloride Channel. NF-¦ÊB. ERK

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Free Base

>  <CAS> (1,380)
252025-52-8

>  <URL> (1,380)
https://www.selleckchem.com/products/adjudin.html

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2-Cl-IB-MECA

>  <Target> (1,381)
Adenosine Receptor

>  <Form> (1,381)
Free Base

>  <CAS> (1,381)
163042-96-4

>  <URL> (1,381)
https://www.selleckchem.com/products/namodenoson-cf-102.html

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7445

>  <Formula> (1,382)
C16H12ClNO

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Oncrasin-1

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DNA/RNA Synthesis. Ras. PKC

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75629-57-1

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7446

>  <Formula> (1,383)
C20H11N3O3

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>  <Cat> (1,383)
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>  <Target> (1,383)
JNK. NF-¦ÊB. TNF-¦Á. IL-6

>  <Form> (1,383)
Free Base

>  <CAS> (1,383)
312538-03-7

>  <URL> (1,383)
https://www.selleckchem.com/products/iq-3.html

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csChFnd80/03032216422D

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7449

>  <Formula> (1,384)
C16H11Cl2N3O2S

>  <MolWeight> (1,384)
380.24844

>  <Cat> (1,384)
S0795

>  <Name> (1,384)
O-304

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O-304X

>  <Target> (1,384)
AMPK

>  <Form> (1,384)
Free Base

>  <CAS> (1,384)
1261289-04-6

>  <URL> (1,384)
https://www.selleckchem.com/products/o-304.html

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csChFnd80/03032216422D

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7459

>  <Formula> (1,385)
C18H13F2NO3

>  <MolWeight> (1,385)
329.2975264

>  <Cat> (1,385)
S0881

>  <Name> (1,385)
Mitochonic acid 5

>  <Synonyms> (1,385)
MA-5

>  <Target> (1,385)
Mitophagy. MAPK. ERK. Yap

>  <Form> (1,385)
Free Base

>  <CAS> (1,385)
1354707-41-7

>  <URL> (1,385)
https://www.selleckchem.com/products/mitochonic-acid-5.html

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csChFnd80/03032216422D

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7460

>  <Formula> (1,386)
C19H15N3O5

>  <MolWeight> (1,386)
365.3395

>  <Cat> (1,386)
S0884

>  <Name> (1,386)
RA-9

>  <Synonyms> (1,386)
N/A

>  <Target> (1,386)
DUB. Apoptosis

>  <Form> (1,386)
Free Base

>  <CAS> (1,386)
919091-63-7

>  <URL> (1,386)
https://www.selleckchem.com/products/ra-9.html

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csChFnd80/03032216422D

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7471

>  <Formula> (1,387)
C22H31N9O

>  <MolWeight> (1,387)
437.54124

>  <Cat> (1,387)
S1272

>  <Name> (1,387)
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>  <Synonyms> (1,387)
N/A

>  <Target> (1,387)
Bcr-Abl. Aurora Kinase. IGF-1R. Src.

>  <Form> (1,387)
Free Base

>  <CAS> (1,387)
898280-07-4

>  <URL> (1,387)
https://www.selleckchem.com/products/xl228.html

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csChFnd80/03032216422D

 44 48  0  0  0  0  0  0  0  0999 V2000
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    1.2105    4.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2137    2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2137    0.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (1,388)
7472

>  <Formula> (1,388)
C29H30O13

>  <MolWeight> (1,388)
586.5407

>  <Cat> (1,388)
S1273

>  <Name> (1,388)
Amarogentin

>  <Synonyms> (1,388)
AG

>  <Target> (1,388)
Taste Receptor. TNF-alpha. Apoptosis related

>  <Form> (1,388)
Free Base

>  <CAS> (1,388)
21018-84-8

>  <URL> (1,388)
https://www.selleckchem.com/products/amarogentin.html

$$$$

csChFnd80/03032216422D

 16 18  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0622    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    4.2000    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
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 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    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
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 15  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,389)
7474

>  <Formula> (1,389)
C13H8O3

>  <MolWeight> (1,389)
212.20082

>  <Cat> (1,389)
S1321

>  <Name> (1,389)
Urolithin B

>  <Synonyms> (1,389)
N/A

>  <Target> (1,389)
NF-¦ÊB. I¦ÊB/IKK. JNK. ERK. Akt. AMPK

>  <Form> (1,389)
Free Base

>  <CAS> (1,389)
1139-83-9

>  <URL> (1,389)
https://www.selleckchem.com/products/urolithin-b.html

$$$$

csChFnd80/03032216422D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.1573    0.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    0.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    4.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3697    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5821    4.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071    2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7947    4.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071    4.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,390)
7475

>  <Formula> (1,390)
C16H12O3

>  <MolWeight> (1,390)
252.26468

>  <Cat> (1,390)
S1323

>  <Name> (1,390)
7-Methoxyisoflavone

>  <Synonyms> (1,390)
MIF

>  <Target> (1,390)
AMPK

>  <Form> (1,390)
Free Base

>  <CAS> (1,390)
1621-56-3

>  <URL> (1,390)
https://www.selleckchem.com/products/7-methoxyisoflavone.html

$$$$

csChFnd80/03032216422D

 38 39  0  0  0  0  0  0  0  0999 V2000
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   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> (1,391)
7481

>  <Formula> (1,391)
C30H36Br2N4O2

>  <MolWeight> (1,391)
644.44044

>  <Cat> (1,391)
S2942

>  <Name> (1,391)
EB-3D

>  <Synonyms> (1,391)
N/A

>  <Target> (1,391)
Choline kinase. AMPK. Apoptosis related

>  <Form> (1,391)
Free Base

>  <CAS> (1,391)
1839150-63-8

>  <URL> (1,391)
https://www.selleckchem.com/products/eb-3d.html

$$$$

csChFnd80/03032216422D

 21 21  0  0  0  0  0  0  0  0999 V2000
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    1.7332    5.6116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2484    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    0.7193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    6.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    7.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  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
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,392)
7484

>  <Formula> (1,392)
C13H17Cl2N3O2S

>  <MolWeight> (1,392)
350.26398

>  <Cat> (1,392)
S2964

>  <Name> (1,392)
HA-100 dihydrochloride

>  <Synonyms> (1,392)
N/A

>  <Target> (1,392)
PKG, PKA, PKC, MLCK

>  <Form> (1,392)
Dihydrochlori

>  <CAS> (1,392)
210297-47-5

>  <URL> (1,392)
https://www.selleckchem.com/products/ha-100.html

$$$$

csChFnd80/03032216422D

  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> (1,393)
7487

>  <Formula> (1,393)
C6H10O3

>  <MolWeight> (1,393)
130.1418

>  <Cat> (1,393)
S2987

>  <Name> (1,393)
4-Methyl-2-oxovaleric acid

>  <Synonyms> (1,393)
Ketoleucine, 4-MOV, KIC, 4-Methyl-2-oxopentanoic acid, alpha-Ketoisoca

>  <Target> (1,393)
OXPHOS. Dehydrogenase

>  <Form> (1,393)
Free Base

>  <CAS> (1,393)
816-66-0

>  <URL> (1,393)
https://www.selleckchem.com/products/4-methyl-2-oxovaleric-acid.html

$$$$

csChFnd80/03032216422D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,394)
7590

>  <Formula> (1,394)
C7H7NO3

>  <MolWeight> (1,394)
153.13538

>  <Cat> (1,394)
S3355

>  <Name> (1,394)
3-Hydroxyanthranilic acid

>  <Synonyms> (1,394)
3-HAA, 3-HANA

>  <Target> (1,394)
PI3K, Akt, mTOR, NF-¦ÊB

>  <Form> (1,394)
Free Base

>  <CAS> (1,394)
548-93-6

>  <URL> (1,394)
https://www.selleckchem.com/products/3-hydroxyanthranilic-acid.html

$$$$

csChFnd80/03032216422D

 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> (1,395)
7592

>  <Formula> (1,395)
C18H34O2

>  <MolWeight> (1,395)
282.46136

>  <Cat> (1,395)
S3357

>  <Name> (1,395)
Elaidic acid

>  <Synonyms> (1,395)
N/A

>  <Target> (1,395)
apoptosis related. Ros

>  <Form> (1,395)
Free Base

>  <CAS> (1,395)
112-79-8

>  <URL> (1,395)
https://www.selleckchem.com/products/elaidic-acid.html

$$$$

csChFnd80/03032216422D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.3792    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3792    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    4.6326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3792    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3792    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0166    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8041    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0166    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2290    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  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
  8  9  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
 10 11  1  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
  5 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  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
 20 26  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,396)
7608

>  <Formula> (1,396)
C17H20N6O2S

>  <MolWeight> (1,396)
372.4447

>  <Cat> (1,396)
S6517

>  <Name> (1,396)
GNE-493

>  <Synonyms> (1,396)
N/A

>  <Target> (1,396)
PI3K. mTOR.

>  <Form> (1,396)
Free Base

>  <CAS> (1,396)
1033735-94-2

>  <URL> (1,396)
https://www.selleckchem.com/products/gne-493.html

$$$$

csChFnd80/03032216422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4248    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.5123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.2123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3621    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6994    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 11 14  1  0  0  0  0
 10 11  1  0  0  0  0
  4 10  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,397)
7612

>  <Formula> (1,397)
C15H15NO4S

>  <MolWeight> (1,397)
305.3489

>  <Cat> (1,397)
S6901

>  <Name> (1,397)
MSAB

>  <Synonyms> (1,397)
N/A

>  <Target> (1,397)
Wnt/beta-catenin

>  <Form> (1,397)
Free Base

>  <CAS> (1,397)
173436-66-3

>  <URL> (1,397)
https://www.selleckchem.com/products/msab.html

$$$$

csChFnd80/03032216422D

 35 39  0  0  0  0  0  0  0  0999 V2000
    4.8413   10.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.1878    0.0000 O   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
    4.8413    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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7615

>  <Formula> (1,398)
C26H24IN7O

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S6912

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Vacuolin-1

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N/A

>  <Target> (1,398)
PIKfyve. Autophagy

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Free Base

>  <CAS> (1,398)
351986-85-1

>  <URL> (1,398)
https://www.selleckchem.com/products/vacuolin-1.html

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7616

>  <Formula> (1,399)
C21H19F2NO3

>  <MolWeight> (1,399)
371.3772664

>  <Cat> (1,399)
S6920

>  <Name> (1,399)
SEA0400

>  <Synonyms> (1,399)
N/A

>  <Target> (1,399)
Calcium Channel. Sodium Channel. ERK. p38 MA

>  <Form> (1,399)
Free Base

>  <CAS> (1,399)
223104-29-8

>  <URL> (1,399)
https://www.selleckchem.com/products/sea0400.html

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>  <Mol_ID> (1,400)
7629

>  <Formula> (1,400)
C26H28N6

>  <MolWeight> (1,400)
424.54072

>  <Cat> (1,400)
S6962

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TPEN

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TPEDA

>  <Target> (1,400)
apoptosis related, NOS.

>  <Form> (1,400)
Free Base

>  <CAS> (1,400)
16858-02-9

>  <URL> (1,400)
https://www.selleckchem.com/products/tpen.html

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csChFnd80/03032216422D

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>  <Mol_ID> (1,401)
7630

>  <Formula> (1,401)
C22H14FN5

>  <MolWeight> (1,401)
367.3784632

>  <Cat> (1,401)
S6963

>  <Name> (1,401)
APTO-253

>  <Synonyms> (1,401)
LOR-253, LT-253

>  <Target> (1,401)
c-Myc. KLF. Apoptosis related

>  <Form> (1,401)
Free Base

>  <CAS> (1,401)
916151-99-0

>  <URL> (1,401)
https://www.selleckchem.com/products/apto-253.html

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7640

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C14H12N4OS

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284.33628

>  <Cat> (1,402)
S9617

>  <Name> (1,402)
G6PDi-1

>  <Synonyms> (1,402)
N/A

>  <Target> (1,402)
Dehydrogenase. NADPH-oxidase

>  <Form> (1,402)
Free Base

>  <CAS> (1,402)
unknown

>  <URL> (1,402)
https://www.selleckchem.com/products/g6pdi-1.html

$$$$

csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,403)
7643

>  <Formula> (1,403)
C14H12N2O4S2

>  <MolWeight> (1,403)
336.38608

>  <Cat> (1,403)
S9645

>  <Name> (1,403)
CBR-5884

>  <Synonyms> (1,403)
N/A

>  <Target> (1,403)
Dehydrogenase

>  <Form> (1,403)
Free Base

>  <CAS> (1,403)
681159-27-3

>  <URL> (1,403)
https://www.selleckchem.com/products/cbr-5884.html

$$$$

csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,404)
7645

>  <Formula> (1,404)
C119H206N32O35

>  <MolWeight> (1,404)
2645.10234

>  <Cat> (1,404)
S9664

>  <Name> (1,404)
Colivelin

>  <Synonyms> (1,404)
CLN

>  <Target> (1,404)
STAT. Beta Amyloid.

>  <Form> (1,404)
Free Base

>  <CAS> (1,404)
867021-83-8

>  <URL> (1,404)
https://www.selleckchem.com/products/colivelin.html

$$$$

csChFnd80/03032216422D

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 32 23  1  0  0  0  0
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 37 18  1  0  0  0  0
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M  END
>  <Mol_ID> (1,405)
7655

>  <Formula> (1,405)
C29H36F3N3O8S

>  <MolWeight> (1,405)
643.6716496

>  <Cat> (1,405)
S9698

>  <Name> (1,405)
Ezatiostat

>  <Synonyms> (1,405)
TER199, TLK199, Telintra

>  <Target> (1,405)
Transferase. JNK. ERK. Apoptosis related

>  <Form> (1,405)
Free Base

>  <CAS> (1,405)
168682-53-9

>  <URL> (1,405)
https://www.selleckchem.com/products/ezatiostat.html

$$$$

csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,406)
7660

>  <Formula> (1,406)
C19H32N4O11

>  <MolWeight> (1,406)
492.47758

>  <Cat> (1,406)
S9709

>  <Name> (1,406)
Muramyl dipeptide

>  <Synonyms> (1,406)
MDP

>  <Target> (1,406)
RUNX

>  <Form> (1,406)
Free Base

>  <CAS> (1,406)
53678-77-6

>  <URL> (1,406)
https://www.selleckchem.com/products/muramyl-dipeptide.html

$$$$

csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,407)
7680

>  <Formula> (1,407)
C29H26FN5O3S

>  <MolWeight> (1,407)
543.6118432

>  <Cat> (1,407)
S8920

>  <Name> (1,407)
(Rac)-JBJ-04-125-02

>  <Synonyms> (1,407)
JBJ-04-125-02 racemate

>  <Target> (1,407)
EGFR

>  <Form> (1,407)
Free Base

>  <CAS> (1,407)
2140807-05-0

>  <URL> (1,407)
http://www.selleckchem.com/products/jbj-04-125-02.html

$$$$

csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,408)
7688

>  <Formula> (1,408)
C29H29N7O3S

>  <MolWeight> (1,408)
555.65066

>  <Cat> (1,408)
S8948

>  <Name> (1,408)
SRX3207

>  <Synonyms> (1,408)
N/A

>  <Target> (1,408)
Syk

>  <Form> (1,408)
Free Base

>  <CAS> (1,408)
2254693-15-5

>  <URL> (1,408)
http://www.selleckchem.com/products/srx3207.html

$$$$

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>  <Mol_ID> (1,409)
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>  <Formula> (1,409)
C29H29ClN6O4

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561.03136

>  <Cat> (1,409)
S9786

>  <Name> (1,409)
BDTX-189

>  <Synonyms> (1,409)
N/A

>  <Target> (1,409)
EGFR

>  <Form> (1,409)
Free Base

>  <CAS> (1,409)
2414572-47-5

>  <URL> (1,409)
http://www.selleckchem.com/products/bdtx-189.html

$$$$

csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,410)
7701

>  <Formula> (1,410)
C13H10N2O3S

>  <MolWeight> (1,410)
274.2951

>  <Cat> (1,410)
S4419

>  <Name> (1,410)
Ensulizole

>  <Synonyms> (1,410)
PBSA

>  <Target> (1,410)
ROS

>  <Form> (1,410)
Free Base

>  <CAS> (1,410)
27503-81-7

>  <URL> (1,410)
http://www.selleckchem.com/products/ensulizole.html

$$$$

csChFnd80/03032216422D

 36 37  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,411)
7703

>  <Formula> (1,411)
C24H27Cl3FN5O3

>  <MolWeight> (1,411)
558.8602832

>  <Cat> (1,411)
S0711

>  <Name> (1,411)
Canertinib dihydrochloride

>  <Synonyms> (1,411)
CI-1033 dihydrochloride, PD-183805 dihydrochloride

>  <Target> (1,411)
EGFR

>  <Form> (1,411)
Dihydrochloride

>  <CAS> (1,411)
289499-45-2

>  <URL> (1,411)
http://www.selleckchem.com/products/canertinib-dihydrochloride.html

$$$$

csChFnd80/03032216422D

 10 10  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,412)
7708

>  <Formula> (1,412)
C6H7N3O

>  <MolWeight> (1,412)
137.13928

>  <Cat> (1,412)
S9783

>  <Name> (1,412)
6-Aminonicotinamide

>  <Synonyms> (1,412)
6AN

>  <Target> (1,412)
Dehydrogenase

>  <Form> (1,412)
Free Base

>  <CAS> (1,412)
329-89-5

>  <URL> (1,412)
http://www.selleckchem.com/products/6-aminonicotinamide.html

$$$$

csChFnd80/03032216422D

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>  <Mol_ID> (1,413)
7716

>  <Formula> (1,413)
C11H13N5O

>  <MolWeight> (1,413)
231.25382

>  <Cat> (1,413)
S0316

>  <Name> (1,413)
MPO-IN-28

>  <Synonyms> (1,413)
N/A

>  <Target> (1,413)
Peroxidases

>  <Form> (1,413)
Free Base

>  <CAS> (1,413)
37836-90-1

>  <URL> (1,413)
http://www.selleckchem.com/products/mpo-in-28.html

$$$$

csChFnd80/03032216422D

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  8 37  1  0  0  0  0
 12 37  1  0  0  0  0
 37 38  1  1  0  0  0
 23 39  2  0  0  0  0
 34 40  2  0  0  0  0
  6 41  2  0  0  0  0
 42 43  3  0  0  0  0
  7 42  1  0  0  0  0
  5 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,414)
7727

>  <Formula> (1,414)
C34H43N3O3

>  <MolWeight> (1,414)
541.72352

>  <Cat> (1,414)
S9723

>  <Name> (1,414)
CDDO-Im

>  <Synonyms> (1,414)
CDDO-Imidazolide, RTA-403, TP-235

>  <Target> (1,414)
Nrf2

>  <Form> (1,414)
Free Base

>  <CAS> (1,414)
443104-02-7

>  <URL> (1,414)
http://www.selleckchem.com/products/cddo-im.html

$$$$

csChFnd80/03032216422D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    4.2000    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
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,415)
7733

>  <Formula> (1,415)
C13H9BrO3

>  <MolWeight> (1,415)
293.11276

>  <Cat> (1,415)
S0764

>  <Name> (1,415)
AKR1C1-IN-1

>  <Synonyms> (1,415)
N/A

>  <Target> (1,415)
AKR1C

>  <Form> (1,415)
Free Base

>  <CAS> (1,415)
4906-68-7

>  <URL> (1,415)
http://www.selleckchem.com/products/akr1c1-in-1.html

$$$$

csChFnd80/03032216422D

 38 43  0  0  0  0  0  0  0  0999 V2000
    8.4617    4.6003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1590    4.1713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2991    3.4271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3198    5.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2757    5.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1436    2.7602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9754    4.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3348    5.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4359    2.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6690    3.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6844    5.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4851    6.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351    6.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0373    2.1089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7659    4.2283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0130    4.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6948    6.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7866    2.8170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0633    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8450    5.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0284    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6287    2.1399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7970    1.4214    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4242    2.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4396    0.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    2.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1643    1.4990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9908    3.6235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5451    8.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7822    8.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8421   10.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9593    7.9063    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
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 33  1  6  0  0  0
  7 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  1  0  0  0
 15 20  1  1  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  6  0  0  0
 19 25  1  0  0  0  0
 21 22  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  1  0  0  0
 25 26  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
M  END
>  <Mol_ID> (1,416)
7736

>  <Formula> (1,416)
C28H35FO7

>  <MolWeight> (1,416)
502.5717032

>  <Cat> (1,416)
S5671

>  <Name> (1,416)
Amcinonide

>  <Synonyms> (1,416)
Cyclocort, CL-34699

>  <Target> (1,416)
NOS

>  <Form> (1,416)
Free Base

>  <CAS> (1,416)
51022-69-6

>  <URL> (1,416)
http://www.selleckchem.com/products/amcinonide.html

$$$$

csChFnd80/03032216422D

 17 15  0  0  0  0  0  0  0  0999 V2000
    5.3214    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.2098    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,417)
7738

>  <Formula> (1,417)
C9H16ClO6P

>  <MolWeight> (1,417)
286.646501

>  <Cat> (1,417)
S4611

>  <Name> (1,417)
TCEP Hydrochloride

>  <Synonyms> (1,417)
Tris(2-?carboxyethyl)?phosphine Hydrochloride

>  <Target> (1,417)
NF-¦ÊB

>  <Form> (1,417)
Hydrochloride

>  <CAS> (1,417)
51805-45-9

>  <URL> (1,417)
http://www.selleckchem.com/products/tcep-hydrochloride.html

$$$$

csChFnd80/03032216422D

 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> (1,418)
7762

>  <Formula> (1,418)
C14H12O3

>  <MolWeight> (1,418)
228.24328

>  <Cat> (1,418)
S3168

>  <Name> (1,418)
cis-Resveratrol

>  <Synonyms> (1,418)
cis-RESV, cRes, (Z)-Resveratrol

>  <Target> (1,418)
Nrf2

>  <Form> (1,418)
Free Base

>  <CAS> (1,418)
61434-67-1

>  <URL> (1,418)
http://www.selleckchem.com/products/cis-resveratrol.html

$$$$

csChFnd80/03032216422D

  6  6  0  0  0  0  0  0  0  0999 V2000
    1.1326    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    2.1543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    0.3902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,419)
7764

>  <Formula> (1,419)
C2H4N4

>  <MolWeight> (1,419)
84.07996

>  <Cat> (1,419)
S5977

>  <Name> (1,419)
3-Amino-1,2,4-triazole

>  <Synonyms> (1,419)
1,2,4-Triazol-3-amine, 3-AT, Aminotriazole, Amitrol, 3-Amino-1H-1,2,4-triazole, Trapidil impurity B

>  <Target> (1,419)
Catalase

>  <Form> (1,419)
Free Base

>  <CAS> (1,419)
61-82-5

>  <URL> (1,419)
http://www.selleckchem.com/products/3-amino-1-2-4-triazole.html

$$$$

csChFnd80/03032216422D

 16 18  0  0  0  0  0  0  0  0999 V2000
    3.7497    4.7640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    2.5108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7668    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    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  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,420)
7765

>  <Formula> (1,420)
C14H12N2

>  <MolWeight> (1,420)
208.25848

>  <Cat> (1,420)
S3589

>  <Name> (1,420)
Bendazol

>  <Synonyms> (1,420)
2-Benzylbenzimidazole, Dibazol, Dibazole, Bendazole, Tromasedan

>  <Target> (1,420)
NOS

>  <Form> (1,420)
Free Base

>  <CAS> (1,420)
621-72-7

>  <URL> (1,420)
http://www.selleckchem.com/products/bendazol.html

$$$$

csChFnd80/03032216422D

 30 25  0  0  0  0  0  0  0  0999 V2000
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   13.3884    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,421)
7768

>  <Formula> (1,421)
C15H20I4NNaO9

>  <MolWeight> (1,421)
888.92825

>  <Cat> (1,421)
S5193

>  <Name> (1,421)
L-Thyroxine sodium salt pentahydrate

>  <Synonyms> (1,421)
Sodium Levothyroxine pentahydrate, L-T4 sodium pentahydrate

>  <Target> (1,421)
THR

>  <Form> (1,421)
Sodium salt pentahydrate

>  <CAS> (1,421)
 6106-07-6

>  <URL> (1,421)
http://www.selleckchem.com/products/l-thyroxine-sodium-salt-pentahydrate.html

$$$$

csChFnd80/03032216422D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,422)
7774

>  <Formula> (1,422)
C23H22Cl2N2O3S

>  <MolWeight> (1,422)
477.40338

>  <Cat> (1,422)
S4452

>  <Name> (1,422)
ML162

>  <Synonyms> (1,422)
N/A

>  <Target> (1,422)
Peroxidases

>  <Form> (1,422)
Free Base

>  <CAS> (1,422)
1035072-16-2

>  <URL> (1,422)
http://www.selleckchem.com/products/ml162.html

$$$$

csChFnd80/03032216422D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,423)
7775

>  <Formula> (1,423)
C19H14F2N2O3

>  <MolWeight> (1,423)
356.3228664

>  <Cat> (1,423)
S9721

>  <Name> (1,423)
ASLAN003 

>  <Synonyms> (1,423)
LAS 186323

>  <Target> (1,423)
Dehydrogenase

>  <Form> (1,423)
Free Base

>  <CAS> (1,423)
1035688-66-4

>  <URL> (1,423)
http://www.selleckchem.com/products/aslan003.html

$$$$

csChFnd80/03032216422D

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>  <Mol_ID> (1,424)
7783

>  <Formula> (1,424)
C23H38N10O10

>  <MolWeight> (1,424)
614.60882

>  <Cat> (1,424)
S4513

>  <Name> (1,424)
RGD peptide (GRGDNP)

>  <Synonyms> (1,424)
N/A

>  <Target> (1,424)
Integrin

>  <Form> (1,424)
Free Base

>  <CAS> (1,424)
114681-65-1

>  <URL> (1,424)
http://www.selleckchem.com/products/rgd-peptide-grgdnp-.html

$$$$

csChFnd80/03032216422D

 19 20  0  0  0  0  0  0  0  0999 V2000
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  1  3  2  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
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M  END
>  <Mol_ID> (1,425)
7790

>  <Formula> (1,425)
C16H22O3

>  <MolWeight> (1,425)
262.34408

>  <Cat> (1,425)
S4572

>  <Name> (1,425)
Homosalate

>  <Synonyms> (1,425)
HMS, Homomenthyl salicylate

>  <Target> (1,425)
PI3K

>  <Form> (1,425)
Free Base

>  <CAS> (1,425)
118-56-9

>  <URL> (1,425)
http://www.selleckchem.com/products/homosalate.html

$$$$

csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,426)
7791

>  <Formula> (1,426)
C28H29FIN5O5S

>  <MolWeight> (1,426)
693.5282332

>  <Cat> (1,426)
S4484

>  <Name> (1,426)
Trametinib DMSO solvate

>  <Synonyms> (1,426)
GSK1120212, JTP-74057, Mekinist

>  <Target> (1,426)
MEK

>  <Form> (1,426)
Free Base

>  <CAS> (1,426)
1187431-43-1

>  <URL> (1,426)
http://www.selleckchem.com/products/trametinib-dmso-solvate.html

$$$$

csChFnd80/03032216422D

 63 62  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,427)
7799

>  <Formula> (1,427)
C57H104O6

>  <MolWeight> (1,427)
885.43206

>  <Cat> (1,427)
S3590

>  <Name> (1,427)
Triolein

>  <Synonyms> (1,427)
N/A

>  <Target> (1,427)
MMP

>  <Form> (1,427)
Free Base

>  <CAS> (1,427)
122-32-7

>  <URL> (1,427)
http://www.selleckchem.com/products/triolein.html

$$$$

csChFnd80/03032216422D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,428)
7807

>  <Formula> (1,428)
C16H13Cl2N3O2

>  <MolWeight> (1,428)
350.19932

>  <Cat> (1,428)
S0374

>  <Name> (1,428)
GDC046

>  <Synonyms> (1,428)
N/A

>  <Target> (1,428)
JAK

>  <Form> (1,428)
Free Base

>  <CAS> (1,428)
1258292-64-6

>  <URL> (1,428)
http://www.selleckchem.com/products/gdc046.html

$$$$

csChFnd80/03032216422D

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M  END
>  <Mol_ID> (1,429)
7823

>  <Formula> (1,429)
C37H45NO12

>  <MolWeight> (1,429)
695.7527

>  <Cat> (1,429)
S4425

>  <Name> (1,429)
Rifamycin S

>  <Synonyms> (1,429)
N/A

>  <Target> (1,429)
Anti-infection

>  <Form> (1,429)
Free Base

>  <CAS> (1,429)
13553-79-2

>  <URL> (1,429)
http://www.selleckchem.com/products/rifamycin-s.html

$$$$

csChFnd80/03032216422D

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>  <Mol_ID> (1,430)
7848

>  <Formula> (1,430)
C26H25N5O

>  <MolWeight> (1,430)
423.5096

>  <Cat> (1,430)
S3231

>  <Name> (1,430)
UCB-9260

>  <Synonyms> (1,430)
N/A

>  <Target> (1,430)
TNF-alpha

>  <Form> (1,430)
Free Base

>  <CAS> (1,430)
1515888-53-5

>  <URL> (1,430)
http://www.selleckchem.com/products/ucb-9260.html

$$$$

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  7 30  1  0  0  0  0
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 27 28  2  0  0  0  0
 31 34  1  0  0  0  0
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 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 38 40  2  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
>  <Mol_ID> (1,431)
7854

>  <Formula> (1,431)
C31H40N8O3S

>  <MolWeight> (1,431)
604.7661

>  <Cat> (1,431)
S8917

>  <Name> (1,431)
ME-401

>  <Synonyms> (1,431)
PWT-143, P110¦Ä-IN-1

>  <Target> (1,431)
PI3K

>  <Form> (1,431)
Free Base

>  <CAS> (1,431)
1595129-71-7

>  <URL> (1,431)
http://www.selleckchem.com/products/me-401.html

$$$$

csChFnd80/03032216422D

 38 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,432)
7860

>  <Formula> (1,432)
C20H21F6N7O4S

>  <MolWeight> (1,432)
569.4806592

>  <Cat> (1,432)
S4929

>  <Name> (1,432)
Enasidenib Mesylate

>  <Synonyms> (1,432)
Idhifa, AG-221 mesylate

>  <Target> (1,432)
Dehydrogenase

>  <Form> (1,432)
Mesylate

>  <CAS> (1,432)
1650550-25-6

>  <URL> (1,432)
http://www.selleckchem.com/products/enasidenib-mesylate.html

$$$$

csChFnd80/03032216422D

 28 28  0  0  0  0  0  0  0  0999 V2000
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 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 21  1  0  0  0  0
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M  END
>  <Mol_ID> (1,433)
7866

>  <Formula> (1,433)
C17H21N3O6S2

>  <MolWeight> (1,433)
427.49514

>  <Cat> (1,433)
S4643

>  <Name> (1,433)
KB-R7943 mesylate

>  <Synonyms> (1,433)
N/A

>  <Target> (1,433)
NCX

>  <Form> (1,433)
Mesylate

>  <CAS> (1,433)
182004-65-5

>  <URL> (1,433)
http://www.selleckchem.com/products/kb-r7943-mesylate.html

$$$$

csChFnd80/03032216422D

109112  0  0  0  0  0  0  0  0999 V2000
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Gap-Junction

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Free Base

>  <CAS> (1,434)
197250-15-0

>  <URL> (1,434)
http://www.selleckchem.com/products/gap-26.html

$$$$

csChFnd80/03032216422D

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AMPK

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Free Base

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657-24-9

>  <URL> (1,435)
http://www.selleckchem.com/products/metformin.html

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csChFnd80/03032216422D

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7891

>  <Formula> (1,436)
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>  <MolWeight> (1,436)
321.41612

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>  <Synonyms> (1,436)
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>  <Target> (1,436)
Dehydrogenase

>  <Form> (1,436)
Free Base

>  <CAS> (1,436)
692269-09-3

>  <URL> (1,436)
http://www.selleckchem.com/products/cm10.html

$$$$

csChFnd80/03032216422D

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>  <Name> (1,437)
Elamipretide (MTP-131)

>  <Synonyms> (1,437)
SS-31, D-Arg-Dmt-Lys-Phe-NH2

>  <Target> (1,437)
Peroxidases

>  <Form> (1,437)
Free Base

>  <CAS> (1,437)
736992-21-5

>  <URL> (1,437)
http://www.selleckchem.com/products/elamipretide-mtp-131.html

$$$$

csChFnd80/03032216422D

 26 27  0  0  0  0  0  0  0  0999 V2000
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   18.2036    4.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9857    6.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    4.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3540    4.1868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2776    2.0977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    2.7975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5622    4.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1435    4.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9233    2.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 26  2  0  0  0  0
  7 10  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 24  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 25  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,438)
7901

>  <Formula> (1,438)
C17H15N3O6

>  <MolWeight> (1,438)
357.3175

>  <Cat> (1,438)
S4842

>  <Name> (1,438)
Balsalazide

>  <Synonyms> (1,438)
Colazal, Giazo

>  <Target> (1,438)
Immunology & Inflammation related

>  <Form> (1,438)
Free Base

>  <CAS> (1,438)
80573-04-2

>  <URL> (1,438)
http://www.selleckchem.com/products/balsalazide.html

$$$$

csChFnd80/03032216422D

 19 22  0  0  0  0  0  0  0  0999 V2000
    3.7497    2.5266    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  5 15  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
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,439)
7912

>  <Formula> (1,439)
C14H13N3OS

>  <MolWeight> (1,439)
271.33752

>  <Cat> (1,439)
S0981

>  <Name> (1,439)
BD750

>  <Synonyms> (1,439)
N/A

>  <Target> (1,439)
JAK

>  <Form> (1,439)
Free Base

>  <CAS> (1,439)
892686-59-8

>  <URL> (1,439)
http://www.selleckchem.com/products/bd750.html

$$$$

csChFnd80/03032216422D

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.2744    4.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  2  0  0  0  0
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  4  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,440)
7913

>  <Formula> (1,440)
C13H9ClFN3O3

>  <MolWeight> (1,440)
309.6802632

>  <Cat> (1,440)
S9806

>  <Name> (1,440)
DTHIB

>  <Synonyms> (1,440)
N/A

>  <Target> (1,440)
HSP (HSP90)

>  <Form> (1,440)
Free Base

>  <CAS> (1,440)
897326-30-6

>  <URL> (1,440)
http://www.selleckchem.com/products/dthib.html

$$$$

csChFnd80/03032216422D

 41 43  0  0  0  0  0  0  0  0999 V2000
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 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,441)
7918

>  <Formula> (1,441)
C28H25ClF3N7O2

>  <MolWeight> (1,441)
583.9920096

>  <Cat> (1,441)
S4895

>  <Name> (1,441)
Nilotinib hydrochloride monohydrate

>  <Synonyms> (1,441)
Tasigna, AMN-107 hydrochloride monohydrate

>  <Target> (1,441)
Bcr-Abl

>  <Form> (1,441)
Hydrochloride monohydrate

>  <CAS> (1,441)
923288-90-8

>  <URL> (1,441)
http://www.selleckchem.com/products/nilotinib-hydrochloride-monohydrate.html

$$$$

csChFnd80/03032216422D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
  1 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
  9 16  1  0  0  0  0
  8 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
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,442)
7921

>  <Formula> (1,442)
C23H14F2NNaO2

>  <MolWeight> (1,442)
397.3493364

>  <Cat> (1,442)
S3565

>  <Name> (1,442)
Brequinar Sodium

>  <Synonyms> (1,442)
Bipenquinate, BRQ, DUP-785, NSC 368390

>  <Target> (1,442)
Dehydrogenase

>  <Form> (1,442)
Sodium

>  <CAS> (1,442)
96201-88-6

>  <URL> (1,442)
http://www.selleckchem.com/products/bipenquinate.html

$$$$

csChFnd80/03032216422D

 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> (1,443)
7926

>  <Formula> (1,443)
C5H10N2O7P2

>  <MolWeight> (1,443)
272.089622

>  <Cat> (1,443)
S1314

>  <Name> (1,443)
Zoledronic Acid

>  <Synonyms> (1,443)
Zoledronate, CGP-4244, GP42446A, Zometa, Zomera, Aclasta, Reclast

>  <Target> (1,443)
Ras

>  <Form> (1,443)
Free Base

>  <CAS> (1,443)
118072-93-8

>  <URL> (1,443)
http://www.selleckchem.com/products/Zoledronic-Acid.html

$$$$
