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Saracatinib (AZD0530)

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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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csChFnd80/10152113492D

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>  <Mol_ID> (2)
6

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C17H15BrClFN4O3

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>  <Cat> (2)
S1008

>  <Name> (2)
AZD6244 (Selumetinib)

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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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>  <Mol_ID> (3)
8

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C19H25BN4O4

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384.2372

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S1013

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Bortezomib (Velcade)

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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

$$$$
CI1040.cdx
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>  <Mol_ID> (4)
11

>  <Formula> (4)
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CI-1040 (PD184352)

>  <Synonyms> (4)
N/A 

>  <Target> (4)
MEK 

>  <Form> (4)
Free Base

>  <CAS> (4)
212631-79-3

>  <URL> (4)
http://www.selleckchem.com/products/CI-1040-(PD184352).html

$$$$
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>  <Mol_ID> (5)
12

>  <Formula> (5)
C22H26ClN7O2S

>  <MolWeight> (5)
488.00554

>  <Cat> (5)
S1021

>  <Name> (5)
Dasatinib

>  <Synonyms> (5)
BMS-354825

>  <Target> (5)
Src, Bcr-Abl, c-Kit

>  <Form> (5)
Free Base

>  <CAS> (5)
302962-49-8

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

$$$$
untitled.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (6)
13

>  <Formula> (6)
C53H84NO14P

>  <MolWeight> (6)
990.206121

>  <Cat> (6)
S1022

>  <Name> (6)
Deforolimus (MK-8669) 

>  <Synonyms> (6)
AP23573, MK-8669

>  <Target> (6)
mTOR

>  <Form> (6)
Free Base

>  <CAS> (6)
572924-54-0

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

$$$$
untitled.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (7)
15

>  <Formula> (7)
C22H24ClFN4O3

>  <MolWeight> (7)
446.9023632

>  <Cat> (7)
S1025

>  <Name> (7)
Gefitinib (ZD1839)

>  <Synonyms> (7)
N/A

>  <Target> (7)
EGFR

>  <Form> (7)
Free Base

>  <CAS> (7)
184475-35-2

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

$$$$
Imatinib Mesylate.cdx
csChFnd80/10152113492D

 42 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (8)
16

>  <Formula> (8)
C30H35N7O4S

>  <MolWeight> (8)
589.7084

>  <Cat> (8)
S1026

>  <Name> (8)
Imatinib Mesylate (STI571)

>  <Synonyms> (8)
CGP-57148B, ST-1571 Mesylate

>  <Target> (8)
PDGFR, c-Kit, Bcr-Abl

>  <Form> (8)
Mesylate

>  <CAS> (8)
220127-57-1

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

$$$$
Lapatinib Ditosylate.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (9)
17

>  <Formula> (9)
C43H42ClFN4O10S3

>  <MolWeight> (9)
925.4607832

>  <Cat> (9)
S1028

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

>  <Synonyms> (9)
GW-57201

>  <Target> (9)
EGFR, HER2

>  <Form> (9)
Ditosylat

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

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

$$$$
untitled.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (10)
21

>  <Formula> (10)
C28H22F3N7O

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>  <Cat> (10)
S1033

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Nilotinib (AMN-107)

>  <Synonyms> (10)
Tasigna 

>  <Target> (10)
Bcr-Abl

>  <Form> (10)
Free Base

>  <CAS> (10)
641571-10-0

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

$$$$
untitled.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (11)
23

>  <Formula> (11)
C16H14F3IN2O4

>  <MolWeight> (11)
482.1930396

>  <Cat> (11)
S1036

>  <Name> (11)
PD0325901

>  <Synonyms> (11)
N/A

>  <Target> (11)
MEK 

>  <Form> (11)
Free Base

>  <CAS> (11)
391210-10-9

>  <URL> (11)
http://www.selleckchem.com/products/PD-0325901.html

$$$$
1.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (12)
26

>  <Formula> (12)
C19H16N4O3

>  <MolWeight> (12)
348.35534

>  <Cat> (12)
S1038

>  <Name> (12)
PI-103

>  <Synonyms> (12)
N/A

>  <Target> (12)
DNA-PK, PI3K, mTOR

>  <Form> (12)
Free Base

>  <CAS> (12)
371935-74-9

>  <URL> (12)
http://www.selleckchem.com/products/PI-103.html

$$$$
RAPAMYCIN.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (13)
27

>  <Formula> (13)
C51H79NO13

>  <MolWeight> (13)
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>  <Cat> (13)
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>  <Name> (13)
Rapamycin (Sirolimus)

>  <Synonyms> (13)
N/A 

>  <Target> (13)
mTOR 

>  <Form> (13)
Free Base

>  <CAS> (13)
53123-88-9

>  <URL> (13)
http://www.selleckchem.com/products/Rapamycin.html

$$$$

csChFnd80/10152113492D

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M  END
>  <Mol_ID> (14)
28

>  <Formula> (14)
C28H24ClF3N4O6S

>  <MolWeight> (14)
637.0265696

>  <Cat> (14)
S1040

>  <Name> (14)
Sorafenib Tosylate

>  <Synonyms> (14)
Bay 43-9006 

>  <Target> (14)
VEGFR, PDGFR, Raf

>  <Form> (14)
Tosylate

>  <CAS> (14)
475207-59-1

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

$$$$
vorinostat.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (15)
31

>  <Formula> (15)
C14H20N2O3

>  <MolWeight> (15)
264.3202

>  <Cat> (15)
S1047

>  <Name> (15)
Vorinostat (SAHA, MK0683)

>  <Synonyms> (15)
SAHA, MK0683, suberoylanilide hydroxamic acid

>  <Target> (15)
HDAC

>  <Form> (15)
Free Base

>  <CAS> (15)
149647-78-9

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

$$$$
untitled.cdx
csChFnd80/10152113492D

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  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20  9  1  0  0  0  0
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 32 30  1  0  0  0  0
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M  END
>  <Mol_ID> (16)
32

>  <Formula> (16)
C23H28N8OS

>  <MolWeight> (16)
464.58642

>  <Cat> (16)
S1048

>  <Name> (16)
VX-680 (MK-0457, Tozasertib)

>  <Synonyms> (16)
N/A 

>  <Target> (16)
Aurora Kinase

>  <Form> (16)
Free Base

>  <CAS> (16)
639089-54-6

>  <URL> (16)
http://www.selleckchem.com/products/VX-680(MK-0457).html

$$$$
Y-27632 2HCL.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (17)
33

>  <Formula> (17)
C14H23Cl2N3O

>  <MolWeight> (17)
320.25792

>  <Cat> (17)
S1049

>  <Name> (17)
Y-27632 2HCl

>  <Synonyms> (17)
N/A

>  <Target> (17)
ROCK

>  <Form> (17)
Dihydrochloride

>  <CAS> (17)
129830-38-2

>  <URL> (17)
http://www.selleckchem.com/products/Y-27632.html

$$$$
untitled.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (18)
34

>  <Formula> (18)
C19H20N4O2S2

>  <MolWeight> (18)
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Elesclomol (STA-4783)

>  <Synonyms> (18)
STA-4783

>  <Target> (18)
HSP

>  <Form> (18)
Free Base

>  <CAS> (18)
488832-69-5

>  <URL> (18)
http://www.selleckchem.com/products/Elesclomol.html

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>  <Mol_ID> (19)
36

>  <Formula> (19)
C32H29N5O2

>  <MolWeight> (19)
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>  <Cat> (19)
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>  <Name> (19)
Enzastaurin (LY317615)

>  <Synonyms> (19)
N/A 

>  <Target> (19)
PKC 

>  <Form> (19)
Free Base

>  <CAS> (19)
170364-57-5

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

$$$$
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>  <Mol_ID> (20)
39

>  <Formula> (20)
C30H30Cl2N4O4

>  <MolWeight> (20)
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>  <Cat> (20)
S1061

>  <Name> (20)
Nutlin-3

>  <Synonyms> (20)
N/A

>  <Target> (20)
Mdm2

>  <Form> (20)
Free Base

>  <CAS> (20)
548472-68-0

>  <URL> (20)
http://www.selleckchem.com/products/Nutlin-3.html

$$$$
untitled.cdx
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>  <Mol_ID> (21)
40

>  <Formula> (21)
C28H30N6OS

>  <MolWeight> (21)
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>  <Cat> (21)
S1064

>  <Name> (21)
Masitinib (AB1010)

>  <Synonyms> (21)
N/A 

>  <Target> (21)
c-Kit, PDGFR, FGFR, FAK

>  <Form> (21)
Free Base

>  <CAS> (21)
790299-79-5

>  <URL> (21)
http://www.selleckchem.com/products/Masitinib-(AB1010).html

$$$$
untitled.cdx
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PI3K 

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Free Base

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957054-30-7

>  <URL> (22)
http://www.selleckchem.com/products/GDC-0941.html

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>  <Mol_ID> (23)
43

>  <Formula> (23)
C26H31N3O5

>  <MolWeight> (23)
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S1069

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>  <Synonyms> (23)
VER-52296

>  <Target> (23)
HSP

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Free Base

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747412-49-3

>  <URL> (23)
http://www.selleckchem.com/products/NVP-AUY922.html

$$$$
1.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (24)
44

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N/A

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PI3K 

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Free Base

>  <CAS> (24)
475110-96-4

>  <URL> (24)
http://www.selleckchem.com/products/ZSTK474.html

$$$$
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GSK-3 

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>  <CAS> (25)
280744-09-4

>  <URL> (25)
http://www.selleckchem.com/products/SB-216763.html

$$$$
SB203580.cdx
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M  END
>  <Mol_ID> (26)
46

>  <Formula> (26)
C21H16FN3OS

>  <MolWeight> (26)
377.4346432

>  <Cat> (26)
S1076

>  <Name> (26)
SB 203580

>  <Synonyms> (26)
N/A

>  <Target> (26)
p38 MAPK 

>  <Form> (26)
Free Base

>  <CAS> (26)
152121-47-6

>  <URL> (26)
http://www.selleckchem.com/products/SB-203580.html

$$$$
1.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (27)
47

>  <Formula> (27)
C20H14FN3O

>  <MolWeight> (27)
331.3430632

>  <Cat> (27)
S1077

>  <Name> (27)
SB202190 (FHPI)

>  <Synonyms> (27)
N/A

>  <Target> (27)
p38 MAPK 

>  <Form> (27)
Free Base

>  <CAS> (27)
152121-30-7

>  <URL> (27)
http://www.selleckchem.com/products/SB-202190.html

$$$$

csChFnd80/10152113492D

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M  END
>  <Mol_ID> (28)
48

>  <Formula> (28)
C25H23Cl2N5O

>  <MolWeight> (28)
480.38902

>  <Cat> (28)
S1078

>  <Name> (28)
MK-2206 dihydrochloride

>  <Synonyms> (28)
N/A

>  <Target> (28)
Akt

>  <Form> (28)
Dihydrochloride

>  <CAS> (28)
1032350-13-2

>  <URL> (28)
http://www.selleckchem.com/products/MK-2206.html

$$$$
untitled.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (29)
56

>  <Formula> (29)
C21H17NO3S2

>  <MolWeight> (29)
395.49458

>  <Cat> (29)
S1092

>  <Name> (29)
KU-55933 (ATM Kinase Inhibitor)

>  <Synonyms> (29)
N/A

>  <Target> (29)
ATM 

>  <Form> (29)
Free Base

>  <CAS> (29)
587871-26-9

>  <URL> (29)
http://www.selleckchem.com/products/KU-55933.html

$$$$
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>  <Mol_ID> (34)
69

>  <Formula> (34)
C26H30N6O3

>  <MolWeight> (34)
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>  <Cat> (34)
S1107

>  <Name> (34)
Danusertib (PHA-739358)

>  <Synonyms> (34)
N/A 

>  <Target> (34)
Aurora Kinase, FGFR, Bcr-Abl, c-RET, Src

>  <Form> (34)
Free Base

>  <CAS> (34)
827318-97-8

>  <URL> (34)
http://www.selleckchem.com/products/PHA-739358(Danusertib).html

$$$$
Everolimus.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (35)
74

>  <Formula> (35)
C53H83NO14

>  <MolWeight> (35)
958.22442

>  <Cat> (35)
S1120

>  <Name> (35)
Everolimus (RAD001)

>  <Synonyms> (35)
Certican, Zortress, Afinitor

>  <Target> (35)
mTOR

>  <Form> (35)
Free Base

>  <CAS> (35)
159351-69-6

>  <URL> (35)
http://www.selleckchem.com/products/Everolimus(RAD001).html

$$$$
SRT1720.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (36)
77

>  <Formula> (36)
C25H24ClN7OS

>  <MolWeight> (36)
506.02236

>  <Cat> (36)
S1129

>  <Name> (36)
SRT1720 HCl

>  <Synonyms> (36)
N/A

>  <Target> (36)
Sirtuin

>  <Form> (36)
Hydrochloride

>  <CAS> (36)
1001645-58-4

>  <URL> (36)
http://www.selleckchem.com/products/SRT1720.html

$$$$
mln8237.cdx
csChFnd80/10152113492D

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79

>  <Formula> (37)
C27H20ClFN4O4

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S1133

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MLN8237 (Alisertib)

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Alisertib

>  <Target> (37)
Aurora Kinase

>  <Form> (37)
Free Base

>  <CAS> (37)
1028486-01-2

>  <URL> (37)
http://www.selleckchem.com/products/MLN8237.html

$$$$
AT9283.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (38)
81

>  <Formula> (38)
C19H23N7O2

>  <MolWeight> (38)
381.43162

>  <Cat> (38)
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>  <Name> (38)
AT9283

>  <Synonyms> (38)
N/A

>  <Target> (38)
Bcr-Abl, JAK, Aurora Kinase

>  <Form> (38)
Free Base

>  <CAS> (38)
896466-04-9

>  <URL> (38)
http://www.selleckchem.com/products/AT9283.html

$$$$
untitled.cdx
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>  <Mol_ID> (39)
84

>  <Formula> (39)
C31H43N3O8

>  <MolWeight> (39)
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>  <Cat> (39)
S1141

>  <Name> (39)
17-AAG (Tanespimycin)

>  <Synonyms> (39)
N/A 

>  <Target> (39)
HSP

>  <Form> (39)
Free Base

>  <CAS> (39)
75747-14-7

>  <URL> (39)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

$$$$
17-DMAG.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (40)
86

>  <Formula> (40)
C32H49ClN4O8

>  <MolWeight> (40)
653.20646

>  <Cat> (40)
S1142

>  <Name> (40)
17-DMAG HCl (Alvespimycin)

>  <Synonyms> (40)
NSC 707545 

>  <Target> (40)
HSP

>  <Form> (40)
Hydrochloride

>  <CAS> (40)
467214-21-7

>  <URL> (40)
http://www.selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

$$$$
Docetaxel.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (41)
91

>  <Formula> (41)
C43H53NO14

>  <MolWeight> (41)
807.87922

>  <Cat> (41)
S1148

>  <Name> (41)
Docetaxel (Taxotere)

>  <Synonyms> (41)
N/A 

>  <Target> (41)
Microtubule Associated

>  <Form> (41)
Free Base

>  <CAS> (41)
114977-28-5

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

$$$$
Paclitaxel.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (42)
92

>  <Formula> (42)
C47H51NO14

>  <MolWeight> (42)
853.90614

>  <Cat> (42)
S1150

>  <Name> (42)
Paclitaxel (Taxol)

>  <Synonyms> (42)
N/A 

>  <Target> (42)
Microtubule Associated

>  <Form> (42)
Free Base

>  <CAS> (42)
33069-62-4

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

$$$$
untitled.cdx
csChFnd80/10152113492D

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STAT

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Free Base

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501919-59-1

>  <URL> (44)
http://www.selleckchem.com/products/S31-201.html

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Microtubule Associated

>  <Form> (45)
Free Base

>  <CAS> (45)
141430-65-1

>  <URL> (45)
http://www.selleckchem.com/products/ABT-751.html

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N/A

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EGFR, HER2

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537705-08-1

>  <URL> (46)
http://www.selleckchem.com/products/CP-724714.html

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714272-27-2

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167869-21-8

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755037-03-7

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>  <Mol_ID> (56)
109

>  <Formula> (56)
C14H11F3N2OS

>  <MolWeight> (56)
312.3101496

>  <Cat> (56)
S1180

>  <Name> (56)
XAV-939

>  <Synonyms> (56)
N/A 

>  <Target> (56)
Wnt/beta-catenin

>  <Form> (56)
Free Base

>  <CAS> (56)
284028-89-3

>  <URL> (56)
http://www.selleckchem.com/products/XAV-939.html

$$$$
ENMD-2076.cdx
csChFnd80/10152113492D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (57)
110

>  <Formula> (57)
C21H25N7

>  <MolWeight> (57)
375.4701

>  <Cat> (57)
S1181

>  <Name> (57)
ENMD-2076

>  <Synonyms> (57)
N/A 

>  <Target> (57)
Flt, Aurora Kinase, VEGFR

>  <Form> (57)
Tartaric Acid 

>  <CAS> (57)
934353-76-1

>  <URL> (57)
http://www.selleckchem.com/products/ENMD-2076.html

$$$$
S119401 CUDC-101.cdx
csChFnd80/10152113492D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (58)
120

>  <Formula> (58)
C24H26N4O4

>  <MolWeight> (58)
434.48764

>  <Cat> (58)
S1194

>  <Name> (58)
CUDC-101

>  <Synonyms> (58)
N/A

>  <Target> (58)
HDAC, EGFR, HER2

>  <Form> (58)
Free Base

>  <CAS> (58)
1012054-59-9

>  <URL> (58)
http://www.selleckchem.com/products/CUDC-101.html

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/10152113492D

 41 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (59)
126

>  <Formula> (59)
C27H30ClNO11

>  <MolWeight> (59)
579.9802

>  <Cat> (59)
S1208

>  <Name> (59)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (59)
N/A 

>  <Target> (59)
Topoisomerase

>  <Form> (59)
Hydrochloride

>  <CAS> (59)
25316-40-9

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

$$$$
KU-0063794.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (60)
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C25H31N5O4

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Ku-0063794

>  <Synonyms> (60)
N/A

>  <Target> (60)
mTOR 

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Free Base

>  <CAS> (60)
938440-64-3

>  <URL> (60)
http://www.selleckchem.com/products/KU-0063794.html

$$$$
2-Methoxyestradiol.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (61)
140

>  <Formula> (61)
C19H26O3

>  <MolWeight> (61)
302.40794

>  <Cat> (61)
S1233

>  <Name> (61)
2-Methoxyestradiol

>  <Synonyms> (61)
2-ME2

>  <Target> (61)
HIF

>  <Form> (61)
Free Base

>  <CAS> (61)
362-07-2

>  <URL> (61)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
leflunomide.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (62)
145

>  <Formula> (62)
C12H9F3N2O2

>  <MolWeight> (62)
270.2072696

>  <Cat> (62)
S1247

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Leflunomide

>  <Synonyms> (62)
Arava

>  <Target> (62)
Dehydrogenase

>  <Form> (62)
Free Base

>  <CAS> (62)
75706-12-6

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

$$$$
JNJ-7706621.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (63)
146

>  <Formula> (63)
C15H12F2N6O3S

>  <MolWeight> (63)
394.3559864

>  <Cat> (63)
S1249

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JNJ-7706621

>  <Synonyms> (63)
N/A 

>  <Target> (63)
CDK, Aurora Kinase

>  <Form> (63)
Free Base

>  <CAS> (63)
443797-96-4

>  <URL> (63)
http://www.selleckchem.com/products/JNJ-7706621.html

$$$$
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csChFnd80/10152113492D

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 30 33  1  0  0  0  0
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 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (64)
158

>  <Formula> (64)
C24H29N7O5

>  <MolWeight> (64)
495.53096

>  <Cat> (64)
S1266

>  <Name> (64)
WYE-354

>  <Synonyms> (64)
N/A

>  <Target> (64)
mTOR 

>  <Form> (64)
Free Base

>  <CAS> (64)
1062169-56-5

>  <URL> (64)
http://www.selleckchem.com/products/WYE-354.html

$$$$
PLX-4032.cdx
csChFnd80/10152113492D

 33 36  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0332    3.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0332    0.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4332    2.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1332    1.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5332    1.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8925    6.5178    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
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 15 10  1  0  0  0  0
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 31 32  1  0  0  0  0
 24 33  1  0  0  0  0
M  END
>  <Mol_ID> (65)
159

>  <Formula> (65)
C23H18ClF2N3O3S

>  <MolWeight> (65)
489.9221264

>  <Cat> (65)
S1267

>  <Name> (65)
Vemurafenib (PLX4032, RG7204)

>  <Synonyms> (65)
RO5185426

>  <Target> (65)
Raf 

>  <Form> (65)
Free Base

>  <CAS> (65)
918504-65-1

>  <URL> (65)
http://www.selleckchem.com/products/PLX-4032.html

$$$$
GANTANOL (sulfamethoxazole).cdx
csChFnd80/10152113492D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 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> (66)
194

>  <Formula> (66)
C10H11N3O3S

>  <MolWeight> (66)
253.27764

>  <Cat> (66)
S1915

>  <Name> (66)
Sulfamethoxazole

>  <Synonyms> (66)
Gantanol

>  <Target> (66)
Antifection

>  <Form> (66)
Free Base

>  <CAS> (66)
723-46-6

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

$$$$
Epothilone A.cdx
csChFnd80/10152113492D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    3.9326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5617    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
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    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> (67)
204

>  <Formula> (67)
C26H39NO6S

>  <MolWeight> (67)
493.65596

>  <Cat> (67)
S1297

>  <Name> (67)
Epothilone A

>  <Synonyms> (67)
N/A

>  <Target> (67)
Microtubule Associated

>  <Form> (67)
Free Base

>  <CAS> (67)
152044-53-6

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

$$$$
Streptozocin.cdx
csChFnd80/10152113492D

 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> (68)
211

>  <Formula> (68)
C8H15N3O7

>  <MolWeight> (68)
265.2206

>  <Cat> (68)
S1312

>  <Name> (68)
Streptozotocin (STZ)

>  <Synonyms> (68)
NSC-85998

>  <Target> (68)
DNA alkylator

>  <Form> (68)
Free Base

>  <CAS> (68)
18883-66-4

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

$$$$
Alizarin.cdx
csChFnd80/10152113492D

 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
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 14 17  1  0  0  0  0
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M  END
>  <Mol_ID> (69)
213

>  <Formula> (69)
C14H8O4

>  <MolWeight> (69)
240.21092

>  <Cat> (69)
S2526

>  <Name> (69)
Alizarin

>  <Synonyms> (69)
Anthraquinonic

>  <Target> (69)
P450 (e.g. CYP17)

>  <Form> (69)
Free Base

>  <CAS> (69)
72-48-0

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

$$$$
Fluconazole.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (70)
219

>  <Formula> (70)
C13H12F2N6O

>  <MolWeight> (70)
306.2707864

>  <Cat> (70)
S1331

>  <Name> (70)
Fluconazole

>  <Synonyms> (70)
UK 49858

>  <Target> (70)
P450 (e.g. CYP17)

>  <Form> (70)
Free Base

>  <CAS> (70)
86386-73-4

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

$$$$
Genistein.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (71)
224

>  <Formula> (71)
C15H10O5

>  <MolWeight> (71)
270.2369

>  <Cat> (71)
S1342

>  <Name> (71)
Genistein

>  <Synonyms> (71)
N/A

>  <Target> (71)
Topoisomerase
EGFR

>  <Form> (71)
Free Base

>  <CAS> (71)
446-72-0

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

$$$$
TG100-115.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (72)
227

>  <Formula> (72)
C18H14N6O2

>  <MolWeight> (72)
346.34276

>  <Cat> (72)
S1352

>  <Name> (72)
TG100-115

>  <Synonyms> (72)
N/A

>  <Target> (72)
PI3K

>  <Form> (72)
Free Base

>  <CAS> (72)
677297-51-7

>  <URL> (72)
http://www.selleckchem.com/products/TG100-115.html

$$$$
ON-01910.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (73)
232

>  <Formula> (73)
C21H24NNaO8S

>  <MolWeight> (73)
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>  <Cat> (73)
S1362

>  <Name> (73)
Rigosertib (ON-01910)

>  <Synonyms> (73)
ON-01910

>  <Target> (73)
PLK

>  <Form> (73)
Sodium Salt

>  <CAS> (73)
1225497-78-8

>  <URL> (73)
http://www.selleckchem.com/products/ON-01910.html

$$$$
EpothiloneB.cdx
csChFnd80/10152113492D

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   11.2706    4.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
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 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
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 23 24  1  0  0  0  0
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 25 21  2  0  0  0  0
 23 26  1  0  0  0  0
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M  END
>  <Mol_ID> (74)
234

>  <Formula> (74)
C27H41NO6S

>  <MolWeight> (74)
507.68254

>  <Cat> (74)
S1364

>  <Name> (74)
Patupilone (EPO906, Epothilone B)

>  <Synonyms> (74)
N/A 

>  <Target> (74)
Microtubule Associated

>  <Form> (74)
Free Base

>  <CAS> (74)
152044-54-7

>  <URL> (74)
http://www.selleckchem.com/products/Epothilone-B.html

$$$$
resveratrol.cdx
csChFnd80/10152113492D

 17 18  0  0  0  0  0  0  0  0999 V2000
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   10.0762    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7239    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0627    4.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096    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
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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M  END
>  <Mol_ID> (75)
251

>  <Formula> (75)
C14H12O3

>  <MolWeight> (75)
228.24328

>  <Cat> (75)
S1396

>  <Name> (75)
Resveratrol

>  <Synonyms> (75)
N/A

>  <Target> (75)
Sirtuin

>  <Form> (75)
Free Base

>  <CAS> (75)
501-36-0

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

$$$$
Voriconazole.cdx
csChFnd80/10152113492D

 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
    2.1000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.1927    4.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0024    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2903    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
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 11 14  2  0  0  0  0
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 18 19  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (76)
275

>  <Formula> (76)
C16H14F3N5O

>  <MolWeight> (76)
349.3104696

>  <Cat> (76)
S1442

>  <Name> (76)
Voriconazole

>  <Synonyms> (76)
Vfend

>  <Target> (76)
P450

>  <Form> (76)
Free Base

>  <CAS> (76)
137234-62-9

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

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/10152113492D

 42 46  0  0  0  0  0  0  0  0999 V2000
   10.8867    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3611    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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
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 39 40  1  0  0  0  0
 40 34  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (77)
279

>  <Formula> (77)
C31H31ClFN7O2

>  <MolWeight> (77)
588.0749432

>  <Cat> (77)
S1451

>  <Name> (77)
Aurora A Inhibitor I

>  <Synonyms> (77)
N/A

>  <Target> (77)
Aurora Kinase

>  <Form> (77)
Free Base

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

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

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/10152113492D

 37 40  0  0  0  0  0  0  0  0999 V2000
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MEK 

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1236699-92-5

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http://www.selleckchem.com/products/AS703026.html

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EGFR, Flt, VEGFR, HER2

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

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

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PIK-93

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N/A

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PI3K, VEGFR

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Free Base

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593960-11-3

>  <URL> (85)
http://www.selleckchem.com/products/PIK-93.html

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943319-70-8

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 10  6  1  0  0  0  0
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 17 19  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (87)
309

>  <Formula> (87)
C10H12FN5O4

>  <MolWeight> (87)
285.2317832

>  <Cat> (87)
S1491

>  <Name> (87)
Fludarabine (Fludara)

>  <Synonyms> (87)
F-ara-A, NSC 118218 

>  <Target> (87)
STAT, DNA/RNA Synthesis

>  <Form> (87)
Free Base

>  <CAS> (87)
21679-14-1

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

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/10152113492D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8824    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  4 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12  5  1  0  0  0  0
  7 13  2  0  0  0  0
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  6 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (88)
311

>  <Formula> (88)
C23H31NO7

>  <MolWeight> (88)
433.49474

>  <Cat> (88)
S1501

>  <Name> (88)
Mycophenolate mofetil (CellCept)

>  <Synonyms> (88)
CellCept, RS 61443, TM-MMF

>  <Target> (88)
Dehydrogenase

>  <Form> (88)
Free Base

>  <CAS> (88)
128794-94-5

>  <URL> (88)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

$$$$
P529.cdx
csChFnd80/10152113492D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (89)
317

>  <Formula> (89)
C24H22O6

>  <MolWeight> (89)
406.42788

>  <Cat> (89)
S2238

>  <Name> (89)
Palomid 529

>  <Synonyms> (89)
P529

>  <Target> (89)
mTOR

>  <Form> (89)
Free Base

>  <CAS> (89)
914913-88-5

>  <URL> (89)
http://www.selleckchem.com/products/Palomid-529-P529.html

$$$$
XL-765.cdx
csChFnd80/10152113492D

 43 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (90)
318

>  <Formula> (90)
C31H29N5O6S

>  <MolWeight> (90)
599.65686

>  <Cat> (90)
S1523

>  <Name> (90)
XL765

>  <Synonyms> (90)
N/A 

>  <Target> (90)
PI3K, mTOR

>  <Form> (90)
Free Base

>  <CAS> (90)
1349796-36-6

>  <URL> (90)
http://www.selleckchem.com/products/XL765(SAR245409).html#

$$$$
BIX02188.cdx
csChFnd80/10152113492D

 32 35  0  0  0  0  0  0  0  0999 V2000
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1094614-85-3

>  <URL> (92)
http://www.selleckchem.com/products/BIX-02189.html

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>  <URL> (93)
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M  END
>  <Mol_ID> (99)
350

>  <Formula> (99)
C30H33N3O5S

>  <MolWeight> (99)
547.66512

>  <Cat> (99)
S1570

>  <Name> (99)
KU-60019

>  <Synonyms> (99)
N/A

>  <Target> (99)
ATM 

>  <Form> (99)
Free Base

>  <CAS> (99)
925701-49-1

>  <URL> (99)
http://www.selleckchem.com/products/KU-60019.html

$$$$
Fasudil HCl.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (100)
352

>  <Formula> (100)
C14H18ClN3O2S

>  <MolWeight> (100)
327.82962

>  <Cat> (100)
S1573

>  <Name> (100)
Fasudil HCl (HA-1077)

>  <Synonyms> (100)
AT-877 

>  <Target> (100)
ROCK

>  <Form> (100)
Hydrochloride

>  <CAS> (100)
105628-07-7

>  <URL> (100)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (101)
353

>  <Formula> (101)
C31H37N5O3

>  <MolWeight> (101)
527.65718

>  <Cat> (101)
S1574

>  <Name> (101)
BIRB 796 (Doramapimod)

>  <Synonyms> (101)
N/A

>  <Target> (101)
p38 MAPK

>  <Form> (101)
Free Base

>  <CAS> (101)
285983-48-4

>  <URL> (101)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$

csChFnd80/10152113492D

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M  END
>  <Mol_ID> (102)
360

>  <Formula> (102)
C27H30Cl2F2N6O

>  <MolWeight> (102)
563.4695064

>  <Cat> (102)
S2686

>  <Name> (102)
NVP-BSK805 2HCl

>  <Synonyms> (102)
N/A

>  <Target> (102)
JAK

>  <Form> (102)
HCl

>  <CAS> (102)
1092499-93-8 (free base)

>  <URL> (102)
http://www.selleckchem.com/products/nvp-bsk805.html

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/10152113492D

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    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> (103)
368

>  <Formula> (103)
C29H35NO2

>  <MolWeight> (103)
429.5937

>  <Cat> (103)
S2606

>  <Name> (103)
Mifepristone (Mifeprex)

>  <Synonyms> (103)
RU-486, Mifegyne 

>  <Target> (103)
Estrogen/progestogen Receptor

>  <Form> (103)
Free Base

>  <CAS> (103)
84371-65-3

>  <URL> (103)
http://www.selleckchem.com/products/Mifepristone(Mifeprex).html

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/10152113492D

 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> (104)
374

>  <Formula> (104)
C5H9NO3S

>  <MolWeight> (104)
163.19486

>  <Cat> (104)
S1623

>  <Name> (104)
Acetylcysteine

>  <Synonyms> (104)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

>  <Target> (104)
AChR

>  <Form> (104)
Free Base

>  <CAS> (104)
616-91-1

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

$$$$
ALINIA (nitazoxanide).cdx
csChFnd80/10152113492D

 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> (105)
377

>  <Formula> (105)
C12H9N3O5S

>  <MolWeight> (105)
307.28196

>  <Cat> (105)
S1627

>  <Name> (105)
Nitazoxanide (Alinia, Annita)

>  <Synonyms> (105)
Daxon, Dexidex, Kidonax, Pacovanton, Paramix, Nitax, Zox, Nitazox, Toza

>  <Target> (105)
Others

>  <Form> (105)
Free Base

>  <CAS> (105)
55981-09-4

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

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/10152113492D

 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> (106)
380

>  <Formula> (106)
C5H4N4O

>  <MolWeight> (106)
136.11146

>  <Cat> (106)
S1630

>  <Name> (106)
Allopurinol (Zyloprim)

>  <Synonyms> (106)
Aloprim

>  <Target> (106)
Others

>  <Form> (106)
Free Base

>  <CAS> (106)
315-30-0

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

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/10152113492D

 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> (107)
381

>  <Formula> (107)
C5H4N4NaO+

>  <MolWeight> (107)
159.10123

>  <Cat> (107)
S1631

>  <Name> (107)
Allopurinol Sodium (Aloprim)

>  <Synonyms> (107)
 Lopurin, Zyloprim, Aloprim

>  <Target> (107)
Others

>  <Form> (107)
Sodium Salt

>  <CAS> (107)
17795-21-0

>  <URL> (107)
http://www.selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

$$$$
ALBENZA (albendazole).cdx
csChFnd80/10152113492D

 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> (108)
384

>  <Formula> (108)
C12H15N3O2S

>  <MolWeight> (108)
265.3314

>  <Cat> (108)
S1640

>  <Name> (108)
Albendazole (Albenza)

>  <Synonyms> (108)
Albenza, Eskazole, Zentel, Andazol 

>  <Target> (108)
Microtubule Associated

>  <Form> (108)
Free Base

>  <CAS> (108)
54965-21-8

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

$$$$
Artemisinin.cdx
csChFnd80/10152113492D

 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> (109)
390

>  <Formula> (109)
C15H22O5

>  <MolWeight> (109)
282.33218

>  <Cat> (109)
S1282

>  <Name> (109)
Artemisinin

>  <Synonyms> (109)
Qinghaosu

>  <Target> (109)
Antifection

>  <Form> (109)
Free Base

>  <CAS> (109)
63968-64-9

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

$$$$
Artesunate.cdx
csChFnd80/10152113492D

 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> (110)
391

>  <Formula> (110)
C19H28O8

>  <MolWeight> (110)
384.42082

>  <Cat> (110)
S2265

>  <Name> (110)
Artesunate

>  <Synonyms> (110)
N/A

>  <Target> (110)
STAT

>  <Form> (110)
Free Base

>  <CAS> (110)
88495-63-0

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

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/10152113492D

 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
  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
  8 15  1  1  0  0  0
 11 10  1  6  0  0  0
 12 16  2  0  0  0  0
 13 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
 14 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (111)
398

>  <Formula> (111)
C24H21F2NO3

>  <MolWeight> (111)
409.4252464

>  <Cat> (111)
S1655

>  <Name> (111)
Ezetimibe (Zetia)

>  <Synonyms> (111)
Zetia, Ezetrol

>  <Target> (111)
Others

>  <Form> (111)
Free Base

>  <CAS> (111)
163222-33-1

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

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/10152113492D

 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> (112)
409

>  <Formula> (112)
C10H20N2S4

>  <MolWeight> (112)
296.5392

>  <Cat> (112)
S1680

>  <Name> (112)
Disulfiram (Antabuse)

>  <Synonyms> (112)
Antabuse, Antabus

>  <Target> (112)
Dehydrogenase

>  <Form> (112)
Free Base

>  <CAS> (112)
97-77-8

>  <URL> (112)
http://www.selleckchem.com/products/Disulfiram(Antabuse).html

$$$$
APRISO (mesalamine).cdx
csChFnd80/10152113492D

 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
    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
    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (113)
410

>  <Formula> (113)
C7H7NO3

>  <MolWeight> (113)
153.13538

>  <Cat> (113)
S1681

>  <Name> (113)
Mesalamine (Lialda)

>  <Synonyms> (113)
Apriso, 5-aminosalicylic acid, Mesalazine, Asacol, Pentasa, Canasa 

>  <Target> (113)
I¦ÊB/IKK

>  <Form> (113)
Free Base

>  <CAS> (113)
89-57-6

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

$$$$
DCC-2036.cdx
csChFnd80/10152113492D

 41 45  0  0  0  0  0  0  0  0999 V2000
    8.3036    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    2.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    4.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    2.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1945    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    2.0728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    4.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    4.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    2.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    4.7398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    6.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    7.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    8.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    8.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    7.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    6.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003   10.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   11.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284   10.2127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
  2 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  2  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
M  END
>  <Mol_ID> (114)
427

>  <Formula> (114)
C30H28FN7O3

>  <MolWeight> (114)
553.5868232

>  <Cat> (114)
S2634

>  <Name> (114)
DCC-2036 (Rebastinib)

>  <Synonyms> (114)
N/A 

>  <Target> (114)
Bcr-Abl

>  <Form> (114)
Free Base

>  <CAS> (114)
1020172-07-9

>  <URL> (114)
http://www.selleckchem.com/products/dcc-2036.html

$$$$
clemastine fumarate.cdx
csChFnd80/10152113492D

 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
    8.2569    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8900    6.4325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8404    4.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9368    4.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7754    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4001    7.4849    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
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  8 17  1  1  0  0  0
  8 18  1  6  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
 13 24  1  0  0  0  0
 25 26  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (115)
479

>  <Formula> (115)
C25H30ClNO5

>  <MolWeight> (115)
459.9624

>  <Cat> (115)
S1847

>  <Name> (115)
Clemastine Fumarate

>  <Synonyms> (115)
Tavist, Agasten 

>  <Target> (115)
Histamine Receptor

>  <Form> (115)
Fumarate

>  <CAS> (115)
14976-57-9

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

$$$$
Methylthiouracil.cdx
csChFnd80/10152113492D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  2  0  0  0  0
  1  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (116)
481

>  <Formula> (116)
C5H6N2OS

>  <MolWeight> (116)
142.17894

>  <Cat> (116)
S3138

>  <Name> (116)
Methylthiouracil

>  <Synonyms> (116)
N/A

>  <Target> (116)
Others

>  <Form> (116)
Free Base

>  <CAS> (116)
20547

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

$$$$
Metformin hydrochloride.cdx
csChFnd80/10152113492D

 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> (117)
486

>  <Formula> (117)
C4H12ClN5

>  <MolWeight> (117)
165.62458

>  <Cat> (117)
S1950

>  <Name> (117)
Metformin hydrochloride (Glucophage)

>  <Synonyms> (117)
Glucophage, Riomet, Diabex

>  <Target> (117)
Others

>  <Form> (117)
Hydrochloride

>  <CAS> (117)
1115-70-4

>  <URL> (117)
http://www.selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Methoxsalen.cdx
csChFnd80/10152113492D

 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
    2.4207    2.0927    0.0000 O   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 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
    8.2123    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.6253    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
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
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 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (118)
487

>  <Formula> (118)
C12H8O4

>  <MolWeight> (118)
216.18952

>  <Cat> (118)
S1952

>  <Name> (118)
Methoxsalen (Oxsoralen)

>  <Synonyms> (118)
Xanthotoxin, Metoxaleno,  Dltasoralen, Meladinine, Uvadex

>  <Target> (118)
P450 (e.g. CYP17)

>  <Form> (118)
Free Base

>  <CAS> (118)
298-81-7

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

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/10152113492D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3029    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 32  1  0  0  0  0
 33 34  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> (119)
492

>  <Formula> (119)
C32H37NO8

>  <MolWeight> (119)
563.63808

>  <Cat> (119)
S1972

>  <Name> (119)
Tamoxifen Citrate (Nolvadex)

>  <Synonyms> (119)
Istubal

>  <Target> (119)
Estrogen/progestogen Receptor

>  <Form> (119)
Citrate

>  <CAS> (119)
54965-24-1

>  <URL> (119)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
PROPYLTHIOURACIL (propylthiouracil).cdx
csChFnd80/10152113492D

 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
  7  8  1  0  0  0  0
  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> (120)
495

>  <Formula> (120)
C7H10N2OS

>  <MolWeight> (120)
170.2321

>  <Cat> (120)
S1988

>  <Name> (120)
Propylthiouracil

>  <Synonyms> (120)
6-n-Propylthiouracil

>  <Target> (120)
Others

>  <Form> (120)
Free Base

>  <CAS> (120)
51-52-5

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

$$$$
Sinomenine.cdx
csChFnd80/10152113492D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4207    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    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
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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
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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4683    4.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    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
  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> (121)
505

>  <Formula> (121)
C19H23NO4

>  <MolWeight> (121)
329.39022

>  <Cat> (121)
S2359

>  <Name> (121)
Sinomenine (Cucoline)

>  <Synonyms> (121)
Cucoline, Kukoline, Coculine, Sabianine A 

>  <Target> (121)
Others

>  <Form> (121)
Free Base

>  <CAS> (121)
115-53-7

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

$$$$
Tangeretin.cdx
csChFnd80/10152113492D

 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> (122)
507

>  <Formula> (122)
C20H20O7

>  <MolWeight> (122)
372.3686

>  <Cat> (122)
S2363

>  <Name> (122)
Tangeretin (Tangeritin)

>  <Synonyms> (122)
Tangeritin, Ponkanetin, Pentamethoxyflavone 

>  <Target> (122)
ROS

>  <Form> (122)
Free Base

>  <CAS> (122)
481-53-8

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

$$$$
Troxerutin.cdx
csChFnd80/10152113492D

 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
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   14.5366    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   13.3200    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 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
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 45 40  1  0  0  0  0
 30 46  1  6  0  0  0
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 42 48  1  1  0  0  0
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 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> (123)
511

>  <Formula> (123)
C33H42O19

>  <MolWeight> (123)
742.67518

>  <Cat> (123)
S2369

>  <Name> (123)
Troxerutin

>  <Synonyms> (123)
Trihydroxyethylrutin, Troxerutin

>  <Target> (123)
Thrombin

>  <Form> (123)
Free Base

>  <CAS> (123)
7085-55-4

>  <URL> (123)
http://www.selleckchem.com/products/Troxerutin.html

$$$$
Vanillylacetone.cdx
csChFnd80/10152113492D

 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
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    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
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    7.2620    6.2854    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
  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> (124)
513

>  <Formula> (124)
C11H14O3

>  <MolWeight> (124)
194.22706

>  <Cat> (124)
S2371

>  <Name> (124)
Vanillylacetone

>  <Synonyms> (124)
N/A

>  <Target> (124)
Others

>  <Form> (124)
Free Base

>  <CAS> (124)
122-48-5

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

$$$$
Ammonium Glycyrrhizinate.cdx
csChFnd80/10152113492D

 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
    8.4828    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   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
   13.3326    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9699    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9699    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7575    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8455    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    4.0124    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
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4825    4.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7373   10.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9398   10.9011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   10.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3644   10.9011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3644   12.3009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   12.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9398   12.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690   14.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   10.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   13.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690    8.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9636   15.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3800   15.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7274   11.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1416    0.2188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  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  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  6  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 24  1  0  0  0  0
  4 30  1  6  0  0  0
  5 31  1  6  0  0  0
  1 32  1  1  0  0  0
  1 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 13 36  2  0  0  0  0
  9 37  1  1  0  0  0
 12 38  1  1  0  0  0
 17 39  1  1  0  0  0
 24 40  1  1  0  0  0
 26 41  1  1  0  0  0
 28 42  1  1  0  0  0
 11 43  1  6  0  0  0
 18 44  1  6  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 27 47  1  6  0  0  0
 41 48  1  0  0  0  0
 41 49  2  0  0  0  0
 29 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 55 57  1  6  0  0  0
 53 58  1  6  0  0  0
 54 59  1  1  0  0  0
 52 60  1  1  0  0  0
 57 61  2  0  0  0  0
 57 62  1  0  0  0  0
 51 63  1  1  0  0  0
M  END
>  <Mol_ID> (125)
518

>  <Formula> (125)
C42H65NO16

>  <MolWeight> (125)
839.9626

>  <Cat> (125)
S2376

>  <Name> (125)
Ammonium Glycyrrhizinate (AMGZ)

>  <Synonyms> (125)
AMGZ

>  <Target> (125)
Dehydrogenase

>  <Form> (125)
Glycyrrhizic acid salt

>  <CAS> (125)
1407-03-0

>  <URL> (125)
http://www.selleckchem.com/products/Ammonium-Glycyrrhizinate(AMGZ).html

$$$$
Biochanin A.cdx
csChFnd80/10152113492D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    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
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   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
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    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
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (126)
519

>  <Formula> (126)
C16H12O5

>  <MolWeight> (126)
284.26348

>  <Cat> (126)
S2377

>  <Name> (126)
Biochanin A (4-Methylgenistein)

>  <Synonyms> (126)
4-Methylgenistein

>  <Target> (126)
FAAH

>  <Form> (126)
Free Base

>  <CAS> (126)
491-80-5

>  <URL> (126)
http://www.selleckchem.com/products/Biochanin-A(4-Methylgenistein).html

$$$$
Dioscin.cdx
csChFnd80/10152113492D

 69 77  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    7.5097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.8097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    9.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    6.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.5097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    9.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.8097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.5097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    8.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    6.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1201    9.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7575    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5450    9.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9699    9.6097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9699   11.0097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7575   11.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450   11.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3014    9.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1243   10.3097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3014   11.4424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4557   10.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4557   12.1424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1243   12.5750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7347   11.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8673   12.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7210   13.7882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4420   14.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3094   13.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8497   14.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3326   10.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6834    3.4615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6834    2.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8765    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1074    2.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3198    2.7615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9699    8.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (127)
521

>  <Formula> (127)
C45H72O16

>  <MolWeight> (127)
869.04358

>  <Cat> (127)
S2379

>  <Name> (127)
Dioscin (Collettiside III)

>  <Synonyms> (127)
Collettiside III, CCRIS 4123 

>  <Target> (127)
Others

>  <Form> (127)
Free Base

>  <CAS> (127)
19057-60-4 

>  <URL> (127)
http://www.selleckchem.com/products/Dioscin(Collettiside-III).html

$$$$
Diosmetin.cdx
csChFnd80/10152113492D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1075    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
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 14 15  2  0  0  0  0
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M  END
>  <Mol_ID> (128)
522

>  <Formula> (128)
C16H12O6

>  <MolWeight> (128)
300.26288

>  <Cat> (128)
S2380

>  <Name> (128)
Diosmetin (Luteolin 4-methyl ether)

>  <Synonyms> (128)
Luteolin 4-methyl ether

>  <Target> (128)
P450 (e.g. CYP17)

>  <Form> (128)
Free Base

>  <CAS> (128)
520-34-3

>  <URL> (128)
http://www.selleckchem.com/products/Diosmetin(Luteolin-4-methyl-ether).html

$$$$
Gastrodin.cdx
csChFnd80/10152113492D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (129)
524

>  <Formula> (129)
C13H18O7

>  <MolWeight> (129)
286.27782

>  <Cat> (129)
S2383

>  <Name> (129)
Gastrodin (Gastrodine)

>  <Synonyms> (129)
Gastrodine

>  <Target> (129)
Others

>  <Form> (129)
Free Base

>  <CAS> (129)
62499-27-8 

>  <URL> (129)
http://www.selleckchem.com/products/Gastrodin(Gastrodine).html

$$$$

csChFnd80/10152113492D

 46 51  0  0  0  0  0  0  0  0999 V2000
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 30 29  1  0  0  0  0
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 31 32  1  0  0  0  0
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 28 33  1  6  0  0  0
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 29 35  1  1  0  0  0
 31 36  1  1  0  0  0
 36 37  1  0  0  0  0
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 44 45  1  0  0  0  0
 11 12  1  6  0  0  0
M  END
>  <Mol_ID> (130)
528

>  <Formula> (130)
C32H45BrN2O8

>  <MolWeight> (130)
665.6123

>  <Cat> (130)
S2387

>  <Name> (130)
Lappaconite Hydrobromide

>  <Synonyms> (130)
N/A

>  <Target> (130)
Others

>  <Form> (130)
Hydrobromide

>  <CAS> (130)
97792-45-5 

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

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/10152113492D

 42 45  0  0  0  0  0  0  0  0999 V2000
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    9.6434    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Naringin Dihydrochalcone (Naringin DC)

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Naringin DC

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Phospholipase (e.g. PLA)

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Free Base

>  <CAS> (131)
18916-17-1

>  <URL> (131)
http://www.selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

$$$$
Arry-380.cdx
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>  <Mol_ID> (132)
544

>  <Formula> (132)
C29H27N7O4S

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S2752

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HER2 Inhibitor 1

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N/A

>  <Target> (132)
HER2, EGFR

>  <Form> (132)
Free Base

>  <CAS> (132)
937265-83-3

>  <URL> (132)
http://www.selleckchem.com/products/arry-380.html

$$$$
AT13387.cdx
csChFnd80/10152113492D

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Onalespib (AT13387)

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N/A

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HSP

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Free Base

>  <CAS> (133)
912999-49-6

>  <URL> (133)
http://www.selleckchem.com/products/at13387.html

$$$$
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550

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GSK-3

>  <Form> (134)
Free Base

>  <CAS> (134)
252935-94-7

>  <URL> (134)
http://www.selleckchem.com/products/chir-98014.html

$$$$
Ganetespib(STA-9090).cdx
csChFnd80/10152113492D

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551

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C20H20N4O3

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364.3978

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S1159

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Ganetespib (STA-9090)

>  <Synonyms> (135)
N/A 

>  <Target> (135)
HSP

>  <Form> (135)
Free Base

>  <CAS> (135)
888216-25-9

>  <URL> (135)
http://www.selleckchem.com/products/ganetespib-sta-9090.html

$$$$
Lapatinib freebase.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (136)
553

>  <Formula> (136)
C29H26ClFN4O4S

>  <MolWeight> (136)
581.0575432

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S2111

>  <Name> (136)
Lapatinib

>  <Synonyms> (136)
N/A

>  <Target> (136)
EGFR, HER2

>  <Form> (136)
Free Base

>  <CAS> (136)
231277-92-2

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

$$$$
NVP-BGT226.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (137)
555

>  <Formula> (137)
C32H29F3N6O6

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650.6044696

>  <Cat> (137)
S2749

>  <Name> (137)
NVP-BGT226

>  <Synonyms> (137)
N/A 

>  <Target> (137)
PI3K, mTOR

>  <Form> (137)
Maleate

>  <CAS> (137)
1245537-68-1

>  <URL> (137)
http://www.selleckchem.com/products/nvp-bgt226.html

$$$$
YM201636.cdx
csChFnd80/10152113492D

 35 40  0  0  0  0  0  0  0  0999 V2000
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PDK-1 

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Free Base

>  <CAS> (141)
702674-56-4

>  <URL> (141)
http://www.selleckchem.com/products/bx-912.html

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N/A

>  <Target> (142)
Proteasome

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Free Base

>  <CAS> (142)
847499-27-8

>  <URL> (142)
http://www.selleckchem.com/products/cep-18770.html

$$$$
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573

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N/A

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HDAC, PI3K

>  <Form> (143)
Free Base

>  <CAS> (143)
1339928-25-4

>  <URL> (143)
http://www.selleckchem.com/products/cudc-907.html

$$$$
AST-1306.cdx
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EGFR

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>  <CAS> (144)
1050500-29-2

>  <URL> (144)
http://www.selleckchem.com/products/ast-1306.html

$$$$
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95809-78-2

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p53

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213261-59-7

>  <URL> (147)
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mTOR

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>  <Mol_ID> (150)
589

>  <Formula> (150)
C19H17ClN2O3

>  <MolWeight> (150)
356.80288

>  <Cat> (150)
S2787

>  <Name> (150)
Laquinimod (ABR-215062)

>  <Synonyms> (150)
N/A 

>  <Target> (150)
Immunology & Inflammation related

>  <Form> (150)
Free Base

>  <CAS> (150)
248281-84-7

>  <URL> (150)
http://www.selleckchem.com/products/laquinimod-abr-215062.html

$$$$
Cabazitaxel.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (151)
596

>  <Formula> (151)
C45H57NO14

>  <MolWeight> (151)
835.93238

>  <Cat> (151)
S3022

>  <Name> (151)
Cabazitaxel (Jevtana)

>  <Synonyms> (151)
XRP-6258 

>  <Target> (151)
Microtubule Associated

>  <Form> (151)
Free Base

>  <CAS> (151)
183133-96-2

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

$$$$
Piceatannol.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (152)
600

>  <Formula> (152)
C14H12O4

>  <MolWeight> (152)
244.24268

>  <Cat> (152)
S3026

>  <Name> (152)
Piceatannol

>  <Synonyms> (152)
N/A 

>  <Target> (152)
Others

>  <Form> (152)
Free Base

>  <CAS> (152)
10083-24-6

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

$$$$
Sotrastaurin£¨AEB071£©.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (153)
601

>  <Formula> (153)
C25H22N6O2

>  <MolWeight> (153)
438.48118

>  <Cat> (153)
S2791

>  <Name> (153)
Sotrastaurin (AEB071)

>  <Synonyms> (153)
N/A 

>  <Target> (153)
PKC 

>  <Form> (153)
Free Base

>  <CAS> (153)
425637-18-9

>  <URL> (153)
http://www.selleckchem.com/products/sotrastaurin-aeb071.html

$$$$
Lonafarnib.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (154)
603

>  <Formula> (154)
C27H31Br2ClN4O2

>  <MolWeight> (154)
638.82164

>  <Cat> (154)
S2797

>  <Name> (154)
Lonafarnib (SCH66336)

>  <Synonyms> (154)
N/A 

>  <Target> (154)
Transferase

>  <Form> (154)
Free Base

>  <CAS> (154)
193275-84-2

>  <URL> (154)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Sirtinol.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (155)
606

>  <Formula> (155)
C26H22N2O2

>  <MolWeight> (155)
394.46508

>  <Cat> (155)
S2804

>  <Name> (155)
Sirtinol

>  <Synonyms> (155)
N/A 

>  <Target> (155)
Sirtuin 

>  <Form> (155)
Free Base

>  <CAS> (155)
410536-97-9

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

$$$$
Bindarit.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (156)
607

>  <Formula> (156)
C19H20N2O3

>  <MolWeight> (156)
324.3737

>  <Cat> (156)
S3032

>  <Name> (156)
Bindarit

>  <Synonyms> (156)
N/A 

>  <Target> (156)
Others

>  <Form> (156)
Free Base

>  <CAS> (156)
130641-38-2

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

$$$$
GDC-0068.cdx
csChFnd80/10152113492D

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 14  7  1  0  0  0  0
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M  END
>  <Mol_ID> (161)
620

>  <Formula> (161)
C24H26N6O2S

>  <MolWeight> (161)
462.56724

>  <Cat> (161)
S2806

>  <Name> (161)
CEP33779

>  <Synonyms> (161)
N/A

>  <Target> (161)
JAK

>  <Form> (161)
Free Base

>  <CAS> (161)
1257704-57-6

>  <URL> (161)
http://www.selleckchem.com/products/cep33779.html

$$$$
NVP-TAE226.cdx
csChFnd80/10152113492D

 33 36  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
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  1 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (162)
624

>  <Formula> (162)
C23H25ClN6O3

>  <MolWeight> (162)
468.936

>  <Cat> (162)
S2820

>  <Name> (162)
NVP-TAE226

>  <Synonyms> (162)
N/A 

>  <Target> (162)
FAK

>  <Form> (162)
Free Base

>  <CAS> (162)
761437-28-9

>  <URL> (162)
http://www.selleckchem.com/products/nvp-tae226.html

$$$$
Quercetin.cdx
csChFnd80/10152113492D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (163)
625

>  <Formula> (163)
C15H10O7

>  <MolWeight> (163)
302.2357

>  <Cat> (163)
S2391

>  <Name> (163)
Quercetin (Sophoretin)

>  <Synonyms> (163)
Meletin, Quercetine

>  <Target> (163)
PI3K, PKC, Src, Sirtuin

>  <Form> (163)
Free Base

>  <CAS> (163)
117-39-5

>  <URL> (163)
http://www.selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Sesamin.cdx
csChFnd80/10152113492D

 28 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  6  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 14  1  0  0  0  0
 14 18  1  6  0  0  0
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 15 20  1  6  0  0  0
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 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (164)
626

>  <Formula> (164)
C20H18O6

>  <MolWeight> (164)
354.35332

>  <Cat> (164)
S2392

>  <Name> (164)
Sesamin (Fagarol)

>  <Synonyms> (164)
Fagarol, Sezamin

>  <Target> (164)
Others

>  <Form> (164)
Free Base

>  <CAS> (164)
607-80-7

>  <URL> (164)
http://www.selleckchem.com/products/Sesamin(Fagarol).html

$$$$
Naringenin.cdx
csChFnd80/10152113492D

 20 22  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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  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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  7 13  2  0  0  0  0
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 14 15  2  0  0  0  0
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 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (165)
628

>  <Formula> (165)
C15H12O5

>  <MolWeight> (165)
272.25278

>  <Cat> (165)
S2394

>  <Name> (165)
Naringenin

>  <Synonyms> (165)
N/A

>  <Target> (165)
P450

>  <Form> (165)
Free Base

>  <CAS> (165)
480-41-1

>  <URL> (165)
http://www.selleckchem.com/products/Naringenin.html

$$$$
Salidroside.cdx
csChFnd80/10152113492D

 21 22  0  0  0  0  0  0  0  0999 V2000
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10338-51-9

>  <URL> (166)
http://www.selleckchem.com/products/Salidroside-Rhodioloside.html

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MEK

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>  <CAS> (167)
869357-68-6

>  <URL> (167)
http://www.selleckchem.com/products/AZD8330(ARRY-424704).html

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N/A

>  <Target> (168)
Flt, Bcr-Abl, Aurora Kinase

>  <Form> (168)
Free Base

>  <CAS> (168)
1000669-72-6

>  <URL> (168)
http://www.selleckchem.com/products/KW-2449.html

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>  <Synonyms> (169)
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>  <Target> (169)
Raf, VEGFR

>  <Form> (169)
Free Base

>  <CAS> (169)
927880-90-8

>  <URL> (169)
http://www.selleckchem.com/products/RAF265(CHIR-265).html

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N/A 

>  <Target> (170)
DNA/RNA Synthesis

>  <Form> (170)
Free Base

>  <CAS> (170)
486-35-1

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

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JAK 

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Free Base

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1229236-86-5

>  <URL> (171)
http://www.selleckchem.com/products/LY2784544.html

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C31H34Cl2N2O3

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S2182

>  <Name> (172)
SB743921 HCl

>  <Synonyms> (172)
N/A

>  <Target> (172)
Kinesin

>  <Form> (172)
Hydrochloride

>  <CAS> (172)
940929-33-9

>  <URL> (172)
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

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EGFR, HER2

>  <Form> (173)
Free Base

>  <CAS> (173)
848942-61-0

>  <URL> (173)
http://www.selleckchem.com/products/AZD8931.html

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>  <Formula> (174)
C24H30N6O2

>  <MolWeight> (174)
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>  <Name> (174)
CYT997

>  <Synonyms> (174)
N/A

>  <Target> (174)
Microtubule Associated

>  <Form> (174)
Free Base

>  <CAS> (174)
917111-44-5

>  <URL> (174)
http://www.selleckchem.com/products/CYT997.html

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csChFnd80/10152113492D

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M  END
>  <Mol_ID> (175)
675

>  <Formula> (175)
C20H22F3N5O

>  <MolWeight> (175)
405.4167896

>  <Cat> (175)
S2198

>  <Name> (175)
SGI-1776 free base

>  <Synonyms> (175)
N/A

>  <Target> (175)
Pim

>  <Form> (175)
Free Base

>  <CAS> (175)
1025065-69-3

>  <URL> (175)
http://www.selleckchem.com/products/SGI-1776.html

$$$$
NVP-BHG712.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (176)
678

>  <Formula> (176)
C26H20F3N7O

>  <MolWeight> (176)
503.4785096

>  <Cat> (176)
S2202

>  <Name> (176)
NVP-BHG712

>  <Synonyms> (176)
N/A

>  <Target> (176)
VEGFR, Src, Raf, Bcr-Abl

>  <Form> (176)
Free Base

>  <CAS> (176)
940310-85-0

>  <URL> (176)
http://www.selleckchem.com/products/NVP-BHG712.html

$$$$
OSI 420.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (177)
679

>  <Formula> (177)
C21H22ClN3O4

>  <MolWeight> (177)
415.87008

>  <Cat> (177)
S2205

>  <Name> (177)
OSI-420 (Desmethyl Erlotinib)

>  <Synonyms> (177)
CP-473420 

>  <Target> (177)
EGFR

>  <Form> (177)
Hydrochloride

>  <CAS> (177)
183320-51-6

>  <URL> (177)
http://www.selleckchem.com/products/OSI-420-Desmethyl-Erlotinib,CP-473420.html

$$$$
Mubritinib.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (178)
684

>  <Formula> (178)
C25H23F3N4O2

>  <MolWeight> (178)
468.4709296

>  <Cat> (178)
S2216

>  <Name> (178)
Mubritinib (TAK 165)

>  <Synonyms> (178)
TAK 165, TAK165

>  <Target> (178)
HER2

>  <Form> (178)
Free Base

>  <CAS> (178)
366017-09-6

>  <URL> (178)
http://www.selleckchem.com/products/Mubritinib-TAK-165.html

$$$$
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>  <Formula> (179)
C16H16N6O

>  <MolWeight> (179)
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>  <Cat> (179)
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>  <Name> (179)
Torkinib (PP242)

>  <Synonyms> (179)
TORKinib 

>  <Target> (179)
mTOR

>  <Form> (179)
Free Base

>  <CAS> (179)
1092351-67-1

>  <URL> (179)
http://www.selleckchem.com/products/PP242.html

$$$$
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688

>  <Formula> (180)
C27H27N5O2

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453.53558

>  <Cat> (180)
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>  <Name> (180)
SB590885

>  <Synonyms> (180)
GSK2118436 

>  <Target> (180)
Raf

>  <Form> (180)
Free Base

>  <CAS> (180)
405554-55-4 

>  <URL> (180)
http://www.selleckchem.com/products/SB590885.html

$$$$
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689

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C22H18O11

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>  <Name> (181)
(-)-Epigallocatechin gallate

>  <Synonyms> (181)
EGCG

>  <Target> (181)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (181)
Free Base

>  <CAS> (181)
989-51-5

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

$$$$
AESCULIN.cdx
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Aesculin (Esculin)

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Esculin

>  <Target> (182)
Others

>  <Form> (182)
Free Base

>  <CAS> (182)
531-75-9

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

$$$$
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 10  4  1  0  0  0  0
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>  <Mol_ID> (183)
695

>  <Formula> (183)
C20H30O5

>  <MolWeight> (183)
350.4492

>  <Cat> (183)
S2261

>  <Name> (183)
Andrographolide

>  <Synonyms> (183)
N/A

>  <Target> (183)
NF-¦ÊB

>  <Form> (183)
Free Base

>  <CAS> (183)
5508-58-7

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

$$$$
Apigenin.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (184)
696

>  <Formula> (184)
C15H10O5

>  <MolWeight> (184)
270.2369

>  <Cat> (184)
S2262

>  <Name> (184)
Apigenin

>  <Synonyms> (184)
N/A

>  <Target> (184)
P450

>  <Form> (184)
Free Base

>  <CAS> (184)
520-36-5

>  <URL> (184)
http://www.selleckchem.com/products/Apigenin.html

$$$$
Arbutin.cdx
csChFnd80/10152113492D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (185)
697

>  <Formula> (185)
C12H16O7

>  <MolWeight> (185)
272.25124

>  <Cat> (185)
S2263

>  <Name> (185)
Arbutin (Uva, p-Arbutin)

>  <Synonyms> (185)
Uva, Ursi, p-Arbutin, Hydroquinone ¦Â-D-glucopyranoside 

>  <Target> (185)
Estrogen/progestogen Receptor

>  <Form> (185)
Free Base

>  <CAS> (185)
497-76-7

>  <URL> (185)
http://www.selleckchem.com/products/Arbutin(Uva,-p-Arbutin).html

$$$$
Asiatic acid.cdx
csChFnd80/10152113492D

 38 42  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (186)
699

>  <Formula> (186)
C30H48O5

>  <MolWeight> (186)
488.69912

>  <Cat> (186)
S2266

>  <Name> (186)
Asiatic acid

>  <Synonyms> (186)
N/A

>  <Target> (186)
p38 MAPK

>  <Form> (186)
Free Base

>  <CAS> (186)
464-92-6

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

$$$$
Baicalein.cdx
csChFnd80/10152113492D

 20 22  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (187)
700

>  <Formula> (187)
C15H10O5

>  <MolWeight> (187)
270.2369

>  <Cat> (187)
S2268

>  <Name> (187)
Baicalein

>  <Synonyms> (187)
N/A

>  <Target> (187)
P450

>  <Form> (187)
Free Base

>  <CAS> (187)
491-67-8

>  <URL> (187)
http://www.selleckchem.com/products/Baicalein.html

$$$$
Baicalin.cdx
csChFnd80/10152113492D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    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
    7.2704    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.6953    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (188)
703

>  <Formula> (188)
C21H18O11

>  <MolWeight> (188)
446.36102

>  <Cat> (188)
S2269

>  <Name> (188)
Baicalin

>  <Synonyms> (188)
N/A

>  <Target> (188)
GABA Receptor

>  <Form> (188)
Free Base

>  <CAS> (188)
21967-41-9

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

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/10152113492D

 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
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    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
    5.6214    0.0802    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
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (189)
707

>  <Formula> (189)
C20H18ClNO4

>  <MolWeight> (189)
371.81422

>  <Cat> (189)
S2271

>  <Name> (189)
Berberine chloride

>  <Synonyms> (189)
N/A

>  <Target> (189)
Antifection

>  <Form> (189)
chloride

>  <CAS> (189)
633-65-8

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

$$$$
Caffeic acid.cdx
csChFnd80/10152113492D

 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
    0.0000    1.4024    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
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6073    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
  3  8  1  0  0  0  0
  5  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
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (190)
709

>  <Formula> (190)
C9H8O4

>  <MolWeight> (190)
180.15742

>  <Cat> (190)
S2277

>  <Name> (190)
Caffeic acid

>  <Synonyms> (190)
N/A

>  <Target> (190)
Others

>  <Form> (190)
Free Base

>  <CAS> (190)
331-39-5

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

$$$$
Chrysin.cdx
csChFnd80/10152113492D

 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
    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    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
  2 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
 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
M  END
>  <Mol_ID> (191)
711

>  <Formula> (191)
C15H10O4

>  <MolWeight> (191)
254.2375

>  <Cat> (191)
S2281

>  <Name> (191)
Chrysin

>  <Synonyms> (191)
N/A

>  <Target> (191)
Others

>  <Form> (191)
Free Base

>  <CAS> (191)
480-40-0

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

$$$$
Cryptotanshinone.cdx
csChFnd80/10152113492D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  1  0  0  0
M  END
>  <Mol_ID> (192)
713

>  <Formula> (192)
C19H20O3

>  <MolWeight> (192)
296.3603

>  <Cat> (192)
S2285

>  <Name> (192)
Cryptotanshinone

>  <Synonyms> (192)
N/A

>  <Target> (192)
STAT

>  <Form> (192)
Free Base

>  <CAS> (192)
35825-57-1

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

$$$$
Cyclosporin A.cdx
csChFnd80/10152113492D

 85 85  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   15.7997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    8.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   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
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   19.4116    2.8049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6415    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6241    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7065    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5189    5.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8165    4.2098    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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 35 37  1  0  0  0  0
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M  END
>  <Mol_ID> (193)
715

>  <Formula> (193)
C62H111N11O12

>  <MolWeight> (193)
1202.61124

>  <Cat> (193)
S2286

>  <Name> (193)
Cyclosporin A

>  <Synonyms> (193)
Cyclosporine A

>  <Target> (193)
phosphatase

>  <Form> (193)
Free Base

>  <CAS> (193)
59865-13-3

>  <URL> (193)
http://www.selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

$$$$
dihydroartemisinin.cdx
csChFnd80/10152113492D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
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 14  5  1  0  0  0  0
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M  END
>  <Mol_ID> (194)
717

>  <Formula> (194)
C15H24O5

>  <MolWeight> (194)
284.34806

>  <Cat> (194)
S2290

>  <Name> (194)
Dihydroartemisinin (DHA)

>  <Synonyms> (194)
N/A 

>  <Target> (194)
Others

>  <Form> (194)
Free Base

>  <CAS> (194)
71939-50-9

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

$$$$
Emodin.cdx
csChFnd80/10152113492D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
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 14  5  1  0  0  0  0
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 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (195)
719

>  <Formula> (195)
C15H10O5

>  <MolWeight> (195)
270.2369

>  <Cat> (195)
S2295

>  <Name> (195)
Emodin

>  <Synonyms> (195)
N/A

>  <Target> (195)
Dehydrogenase

>  <Form> (195)
Free Base

>  <CAS> (195)
518-82-1

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

$$$$
Enoxolone.cdx
csChFnd80/10152113492D

 38 42  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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    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8977    8.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852   10.7851    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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  3 24  1  0  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 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
 21 35  1  1  0  0  0
 14 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (196)
720

>  <Formula> (196)
C30H46O4

>  <MolWeight> (196)
470.68384

>  <Cat> (196)
S2296

>  <Name> (196)
Enoxolone (Glycyrrhetin)

>  <Synonyms> (196)
Glycyrrhetin, Uralenic acid 

>  <Target> (196)
Dehydrogenase

>  <Form> (196)
Free Base

>  <CAS> (196)
471-53-4

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

$$$$
Fisetin.cdx
csChFnd80/10152113492D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
>  <Mol_ID> (197)
722

>  <Formula> (197)
C15H10O6

>  <MolWeight> (197)
286.2363

>  <Cat> (197)
S2298

>  <Name> (197)
Fisetin (Fustel)

>  <Synonyms> (197)
Fustel, Viset

>  <Target> (197)
Sirtuin

>  <Form> (197)
Free Base

>  <CAS> (197)
528-48-3

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

$$$$
Glycyrrhizic acid.cdx
csChFnd80/10152113492D

 61 67  0  0  0  0  0  0  0  0999 V2000
    9.6869    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  1  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
   12.1117    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7490    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7490    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9615   10.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3863   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3863   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9615   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    9.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3763   12.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   14.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1840   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    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
    1.2082    4.1927    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
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4830    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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  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
 21 28  1  1  0  0  0
 28 29  1  0  0  0  0
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 14 31  2  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 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
 45 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 36 52  1  1  0  0  0
 38 53  1  1  0  0  0
 50 54  1  1  0  0  0
 48 55  1  1  0  0  0
 49 56  1  6  0  0  0
 51 57  1  6  0  0  0
 55 58  1  0  0  0  0
 55 59  2  0  0  0  0
 52 60  1  0  0  0  0
 52 61  2  0  0  0  0
M  END
>  <Mol_ID> (198)
725

>  <Formula> (198)
C42H62O16

>  <MolWeight> (198)
822.93208

>  <Cat> (198)
S2302

>  <Name> (198)
Glycyrrhizin (Glycyrrhizic Acid)

>  <Synonyms> (198)
N/A

>  <Target> (198)
Others

>  <Form> (198)
Free Base

>  <CAS> (198)
1405-86-3

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

$$$$
Hesperetin.cdx
csChFnd80/10152113492D

 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
    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  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
    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
    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
   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> (199)
730

>  <Formula> (199)
C16H14O6

>  <MolWeight> (199)
302.27876

>  <Cat> (199)
S2308

>  <Name> (199)
Hesperetin

>  <Synonyms> (199)
N/A

>  <Target> (199)
Histamine Receptor

>  <Form> (199)
Free Base

>  <CAS> (199)
520-33-2

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

$$$$
Hesperidin.cdx
csChFnd80/10152113492D

 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
    7.2704    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4828    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.1951    0.0000 C   0  0  1  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
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   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
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   15.7532    9.7927    0.0000 C   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
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   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
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  4  5  1  0  0  0  0
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 10  8  1  1  0  0  0
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 31 32  1  0  0  0  0
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M  END
>  <Mol_ID> (200)
731

>  <Formula> (200)
C28H34O15

>  <MolWeight> (200)
610.56056

>  <Cat> (200)
S2309

>  <Name> (200)
Hesperidin

>  <Synonyms> (200)
N/A

>  <Target> (200)
NULL

>  <Form> (200)
Free Base

>  <CAS> (200)
520-26-3

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

$$$$
Honokiol.cdx
csChFnd80/10152113492D

 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
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    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  6  1  1  0  0  0  0
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M  END
>  <Mol_ID> (201)
732

>  <Formula> (201)
C18H18O2

>  <MolWeight> (201)
266.33432

>  <Cat> (201)
S2310

>  <Name> (201)
Honokiol

>  <Synonyms> (201)
N/A

>  <Target> (201)
Akt, MEK

>  <Form> (201)
Free Base

>  <CAS> (201)
35354-74-6

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

$$$$
Indole-3-carbinol.cdx
csChFnd80/10152113492D

 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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  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> (202)
735

>  <Formula> (202)
C9H9NO

>  <MolWeight> (202)
147.17386

>  <Cat> (202)
S2313

>  <Name> (202)
Indole-3-carbinol

>  <Synonyms> (202)
N/A

>  <Target> (202)
NF-¦ÊB

>  <Form> (202)
Free Base

>  <CAS> (202)
700-06-1

>  <URL> (202)
http://www.selleckchem.com/products/Indole-3-carbinol.html

$$$$
Luteolin.cdx
csChFnd80/10152113492D

 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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    4.8455    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    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
  1  2  2  0  0  0  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
 15 16  1  0  0  0  0
 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> (203)
740

>  <Formula> (203)
C15H10O6

>  <MolWeight> (203)
286.2363

>  <Cat> (203)
S2320

>  <Name> (203)
Luteolin

>  <Synonyms> (203)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (203)
PDE

>  <Form> (203)
Free Base

>  <CAS> (203)
491-70-3 

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

$$$$
Magnolol.cdx
csChFnd80/10152113492D

 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
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    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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    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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 10 11  1  0  0  0  0
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 12  7  1  0  0  0  0
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 13 14  1  0  0  0  0
 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> (204)
741

>  <Formula> (204)
C18H18O2

>  <MolWeight> (204)
266.33432

>  <Cat> (204)
S2321

>  <Name> (204)
Magnolol

>  <Synonyms> (204)
2,2'-Bichavicol

>  <Target> (204)
NF-¦ÊB

>  <Form> (204)
Free Base

>  <CAS> (204)
528-43-8

>  <URL> (204)
http://www.selleckchem.com/products/Magnolol(2,2-Bichavicol).html

$$$$
Myricetin.cdx
csChFnd80/10152113492D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
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 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (205)
744

>  <Formula> (205)
C15H10O8

>  <MolWeight> (205)
318.2351

>  <Cat> (205)
S2326

>  <Name> (205)
Myricetin (Cannabiscetin)

>  <Synonyms> (205)
Cannabiscetin, Myricetol, Myricitin

>  <Target> (205)
NULL

>  <Form> (205)
Free Base

>  <CAS> (205)
529-44-2

>  <URL> (205)
http://www.selleckchem.com/products/Myricetin(Cannabiscetin).html

$$$$
Myricitrin.cdx
csChFnd80/10152113492D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 24 14  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 29 30  1  6  0  0  0
 28 31  1  6  0  0  0
 27 32  1  1  0  0  0
 26 33  1  6  0  0  0
M  END
>  <Mol_ID> (206)
745

>  <Formula> (206)
C21H20O12

>  <MolWeight> (206)
464.3763

>  <Cat> (206)
S2327

>  <Name> (206)
Myricitrin (Myricitrine)

>  <Synonyms> (206)
Myricitrine, Myricitroside, Myricetol 3-rhamnoside, Myricetin 3-O-rhamnoside 

>  <Target> (206)
PKC

>  <Form> (206)
Free Base

>  <CAS> (206)
17912-87-7

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

$$$$
Naringin.cdx
csChFnd80/10152113492D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.1009    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    7.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3134   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    7.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507    7.9680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9507    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    5.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7920    5.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    7.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 20  1  0  0  0  0
 21 20  1  1  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 23 35  1  1  0  0  0
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 31 37  1  6  0  0  0
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M  END
>  <Mol_ID> (207)
747

>  <Formula> (207)
C27H32O14

>  <MolWeight> (207)
580.53458

>  <Cat> (207)
S2329

>  <Name> (207)
Naringin (Naringoside)

>  <Synonyms> (207)
Naringoside, Naringenine-7-rhamnosidoglucoside 

>  <Target> (207)
P450 (e.g. CYP17)

>  <Form> (207)
Free Base

>  <CAS> (207)
10236-47-2 

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

$$$$
Oridonin.cdx
csChFnd80/10152113492D

 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
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  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
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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
  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> (208)
751

>  <Formula> (208)
C20H28O6

>  <MolWeight> (208)
364.43272

>  <Cat> (208)
S2335

>  <Name> (208)
Oridonin (Isodonol)

>  <Synonyms> (208)
Isodonol

>  <Target> (208)
Others

>  <Form> (208)
Free Base

>  <CAS> (208)
28957-04-2

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

$$$$
Parthenolide.cdx
csChFnd80/10152113492D

 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
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    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> (209)
756

>  <Formula> (209)
C15H20O3

>  <MolWeight> (209)
248.3175

>  <Cat> (209)
S2341

>  <Name> (209)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (209)
N/A 

>  <Target> (209)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (209)
Free Base

>  <CAS> (209)
20554-84-1

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

$$$$
Phloretin.cdx
csChFnd80/10152113492D

 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> (210)
757

>  <Formula> (210)
C15H14O5

>  <MolWeight> (210)
274.26866

>  <Cat> (210)
S2342

>  <Name> (210)
Phloretin

>  <Synonyms> (210)
Dihydronaringenin

>  <Target> (210)
SGLT

>  <Form> (210)
Free Base

>  <CAS> (210)
60-82-2

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

$$$$
Piperine.cdx
csChFnd80/10152113492D

 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> (211)
759

>  <Formula> (211)
C17H19NO3

>  <MolWeight> (211)
285.33766

>  <Cat> (211)
S2344

>  <Name> (211)
Piperine (1-Piperoylpiperidine)

>  <Synonyms> (211)
Piperin 

>  <Target> (211)
P450 (e.g. CYP17)

>  <Form> (211)
Free Base

>  <CAS> (211)
94-62-2 

>  <URL> (211)
http://www.selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

$$$$
Quercetin dihydrate.cdx
csChFnd80/10152113492D

 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> (212)
761

>  <Formula> (212)
C15H14O9

>  <MolWeight> (212)
338.26626

>  <Cat> (212)
S2347

>  <Name> (212)
Quercetin dihydrate (Sophoretin)

>  <Synonyms> (212)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin 

>  <Target> (212)
Others

>  <Form> (212)
Dihydrate

>  <CAS> (212)
6151-25-3

>  <URL> (212)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Rutin DAB10.cdx
csChFnd80/10152113492D

 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> (213)
763

>  <Formula> (213)
C27H30O16

>  <MolWeight> (213)
610.5175

>  <Cat> (213)
S2350

>  <Name> (213)
Rutin (Rutoside)

>  <Synonyms> (213)
Quercetin 3-rutinoside, Rutin trihydrate, Phytomelin, Birutan, Sophorin, Venoruton, Eldrin 

>  <Target> (213)
NULL

>  <Form> (213)
Free Base

>  <CAS> (213)
153-18-4

>  <URL> (213)
http://www.selleckchem.com/products/Rutin(Rutoside).html

$$$$
Salicin.cdx
csChFnd80/10152113492D

 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> (214)
764

>  <Formula> (214)
C13H18O7

>  <MolWeight> (214)
286.27782

>  <Cat> (214)
S2351

>  <Name> (214)
Salicin (Salicoside, Salicine)

>  <Synonyms> (214)
Salicoside, Salicine

>  <Target> (214)
COX

>  <Form> (214)
Free Base

>  <CAS> (214)
138-52-3

>  <URL> (214)
http://www.selleckchem.com/products/Salicin(Salicoside,-Salicine).html

$$$$
Dihydromyricetin.cdx
csChFnd80/10152113492D

 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
    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
   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> (215)
766

>  <Formula> (215)
C15H12O8

>  <MolWeight> (215)
320.25098

>  <Cat> (215)
S2399

>  <Name> (215)
Dihydromyricetin (Ampeloptin)

>  <Synonyms> (215)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (215)
Others

>  <Form> (215)
Free Base

>  <CAS> (215)
27200-12-0

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

$$$$
Sodium Danshensu.cdx
csChFnd80/10152113492D

 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> (216)
767

>  <Formula> (216)
C9H9NaO5

>  <MolWeight> (216)
220.15453

>  <Cat> (216)
S2401

>  <Name> (216)
Sodium Danshensu

>  <Synonyms> (216)
N/A

>  <Target> (216)
P450

>  <Form> (216)
Sodium Salt

>  <CAS> (216)
67920-52-9

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

$$$$
Sophocarpine.cdx
csChFnd80/10152113492D

 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> (217)
769

>  <Formula> (217)
C15H22N2O

>  <MolWeight> (217)
246.34798

>  <Cat> (217)
S2405

>  <Name> (217)
Sophocarpine

>  <Synonyms> (217)
N/A

>  <Target> (217)
Others

>  <Form> (217)
Free Base

>  <CAS> (217)
6483-15-4

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

$$$$
Chrysophanic acid.cdx
csChFnd80/10152113492D

 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
    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
    1.2124    0.0000    0.0000 O   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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  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
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (218)
770

>  <Formula> (218)
C15H10O4

>  <MolWeight> (218)
254.2375

>  <Cat> (218)
S2406

>  <Name> (218)
Chrysophanic acid (Chrysophanol)

>  <Synonyms> (218)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (218)
EGFR, mTOR

>  <Form> (218)
Free Base

>  <CAS> (218)
481-74-3

>  <URL> (218)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Curcumol.cdx
csChFnd80/10152113492D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2570    4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    3.2741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3515    2.4012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    3.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    5.2355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3515    5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    1.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    3.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    6.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    3.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    4.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  1 11  2  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 17  1  6  0  0  0
  6 18  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (219)
771

>  <Formula> (219)
C15H24O2

>  <MolWeight> (219)
236.34986

>  <Cat> (219)
S2407

>  <Name> (219)
Curcumol

>  <Synonyms> (219)
N/A

>  <Target> (219)
JAK

>  <Form> (219)
Free Base

>  <CAS> (219)
4871-97-0

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

$$$$
Imatinib.cdx
csChFnd80/10152113492D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (220)
789

>  <Formula> (220)
C29H31N7O

>  <MolWeight> (220)
493.60274

>  <Cat> (220)
S2475

>  <Name> (220)
Imatinib (STI571) 

>  <Synonyms> (220)
STI571, Glivec

>  <Form> (220)
Free Base

>  <CAS> (220)
152459-95-5

>  <URL> (220)
http://www.selleckchem.com/products/Imatinib(STI571).html

$$$$
TAK-901.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (221)
795

>  <Formula> (221)
C28H32N4O3S

>  <MolWeight> (221)
504.64368

>  <Cat> (221)
S2718

>  <Name> (221)
TAK-901

>  <Synonyms> (221)
N/A

>  <Target> (221)
Aurora Kinase

>  <Form> (221)
Free Base

>  <CAS> (221)
934541-31-8

>  <URL> (221)
http://www.selleckchem.com/products/tak-901.html

$$$$
TG1012009.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (222)
796

>  <Formula> (222)
C26H35N7O2S

>  <MolWeight> (222)
509.6668

>  <Cat> (222)
S2692

>  <Name> (222)
TG101209

>  <Synonyms> (222)
N/A

>  <Target> (222)
Flt, JAK, c-RET

>  <Form> (222)
Free Base

>  <CAS> (222)
936091-14-4

>  <URL> (222)
http://www.selleckchem.com/products/tg101209.html

$$$$
AMG900.cdx
csChFnd80/10152113492D

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   14.5240    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6703    2.8052    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.0397    2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7397    3.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8029    4.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1272    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10 11  1  0  0  0  0
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 12  7  1  0  0  0  0
  4 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
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 17 20  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 21  2  0  0  0  0
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 27 28  2  0  0  0  0
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 30 23  1  0  0  0  0
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 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
  9 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (223)
798

>  <Formula> (223)
C28H21N7OS

>  <MolWeight> (223)
503.57764

>  <Cat> (223)
S2719

>  <Name> (223)
AMG 900

>  <Synonyms> (223)
N/A

>  <Target> (223)
Aurora Kinase

>  <Form> (223)
Free Base

>  <CAS> (223)
945595-80-2

>  <URL> (223)
http://www.selleckchem.com/products/amg-900.html

$$$$

csChFnd80/10152113492D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.8002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7332   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1581   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  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
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (224)
801

>  <Formula> (224)
C22H30Cl2N4O6

>  <MolWeight> (224)
517.4028

>  <Cat> (224)
S2485

>  <Name> (224)
Mitoxantrone 2HCl

>  <Synonyms> (224)
NSC-301739

>  <Target> (224)
Topoisomerase

>  <Form> (224)
Dihydrochloride

>  <CAS> (224)
70476-82-3

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

$$$$
Mycophenolic acid.cdx
csChFnd80/10152113492D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0495    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  7 14  2  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (225)
803

>  <Formula> (225)
C17H20O6

>  <MolWeight> (225)
320.3371

>  <Cat> (225)
S2487

>  <Name> (225)
Mycophenolic acid

>  <Synonyms> (225)
Mycophenolate, RS-61443

>  <Target> (225)
Dehydrogenase

>  <Form> (225)
Free Base

>  <CAS> (225)
24280-93-1

>  <URL> (225)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

$$$$
GSK2126458.cdx
csChFnd80/10152113492D

 36 40  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    6.3000    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
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    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
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   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
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 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
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
 21 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 20 28  1  0  0  0  0
 14 23  1  0  0  0  0
 33 34  1  0  0  0  0
 11 33  1  0  0  0  0
 10 12  1  0  0  0  0
  4 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
>  <Mol_ID> (226)
811

>  <Formula> (226)
C25H17F2N5O3S

>  <MolWeight> (226)
505.4959864

>  <Cat> (226)
S2658

>  <Name> (226)
Omipalisib (GSK2126458, GSK458)

>  <Synonyms> (226)
N/A 

>  <Target> (226)
PI3K, mTOR

>  <Form> (226)
Free Base

>  <CAS> (226)
1086062-66-9 

>  <URL> (226)
http://www.selleckchem.com/products/gsk2126458.html

$$$$
Ciclopirox.cdx
csChFnd80/10152113492D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <Mol_ID> (227)
827

>  <Formula> (227)
C12H17NO2

>  <MolWeight> (227)
207.26888

>  <Cat> (227)
S2528

>  <Name> (227)
Ciclopirox (Penlac)

>  <Synonyms> (227)
Batrafen, Loprox, Mycoster, Stieprox, HOE 296b 

>  <Target> (227)
ATPase

>  <Form> (227)
Free Base

>  <CAS> (227)
29342-05-0

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

$$$$
fty720.cdx
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>  <Mol_ID> (228)
837

>  <Formula> (228)
C19H34ClNO2

>  <MolWeight> (228)
343.93176

>  <Cat> (228)
S5002

>  <Name> (228)
Fingolimod (FTY720) HCl

>  <Synonyms> (228)
Gilenia 

>  <Target> (228)
S1P Receptor, Bcr-Abl, PKC

>  <Form> (228)
Hydrochloride

>  <URL> (228)
http://www.selleckchem.com/products/FTY720.html

$$$$
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>  <Mol_ID> (229)
841

>  <Formula> (229)
C22H18FN7O

>  <MolWeight> (229)
415.4230232

>  <Cat> (229)
S2226

>  <Name> (229)
CAL-101 (GS-1101)

>  <Synonyms> (229)
CAL101

>  <Target> (229)
PI3K 

>  <Form> (229)
Free Base

>  <CAS> (229)
870281-82-6

>  <URL> (229)
http://www.selleckchem.com/products/CAL-101.html

$$$$
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csChFnd80/10152113492D

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843

>  <Formula> (230)
C28H23N7O2

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PIK-294

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N/A 

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PI3K 

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Free Base

>  <CAS> (230)
900185-02-6

>  <URL> (230)
http://www.selleckchem.com/products/PIK-294.html

$$$$
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Neohesperidin

>  <Synonyms> (231)
N/A

>  <Target> (231)
ROS

>  <Form> (231)
Free Base

>  <CAS> (231)
13241-33-3 

>  <URL> (231)
http://www.selleckchem.com/products/Neohesperidin.html

$$$$
Phenformin hydrochloride.cdx
csChFnd80/10152113492D

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241.72054

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Phenformin hydrochloride 

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N/A

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AMPK

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Hydrochloride 

>  <CAS> (232)
834-28-6

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

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CK-1827452.cdx
csChFnd80/10152113492D

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C20H24FN5O3

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S2623

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Omecamtiv mecarbil (CK-1827452)

>  <Synonyms> (233)
CK-1827452, CK1827452 

>  <Target> (233)
ATPase

>  <Form> (233)
Free Base

>  <CAS> (233)
873697-71-3

>  <URL> (233)
http://www.selleckchem.com/products/Omecamtiv-mecarbil-CK-1827452.html

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OSI-027.cdx
csChFnd80/10152113492D

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854

>  <Formula> (234)
C21H22N6O3

>  <MolWeight> (234)
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OSI-027

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N/A 

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mTOR

>  <Form> (234)
Free Base

>  <CAS> (234)
936890-98-1

>  <URL> (234)
http://www.selleckchem.com/products/OSI027.html

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PP121.cdx
csChFnd80/10152113492D

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C17H17N7

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PP-121

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N/A

>  <Target> (235)
DNA-PK, mTOR, PDGF

>  <Form> (235)
Free Base

>  <CAS> (235)
1092788-83-4

>  <URL> (235)
http://www.selleckchem.com/products/PP121.html

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M  END
>  <Mol_ID> (249)
899

>  <Formula> (249)
C18H14N4O2

>  <MolWeight> (249)
318.32936

>  <Cat> (249)
S1590

>  <Name> (249)
TWS119

>  <Synonyms> (249)
N/A

>  <Target> (249)
GSK-3

>  <Form> (249)
Free Base

>  <CAS> (249)
601514-19-6

>  <URL> (249)
http://www.selleckchem.com/products/TWS119.html

$$$$
937174-76-0.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (250)
901

>  <Formula> (250)
C21H27N7O3

>  <MolWeight> (250)
425.48418

>  <Cat> (250)
S1113

>  <Name> (250)
GSK690693

>  <Synonyms> (250)
N/A

>  <Target> (250)
Akt

>  <Form> (250)
Free Base

>  <CAS> (250)
937174-76-0

>  <URL> (250)
http://www.selleckchem.com/products/GSK690693.html

$$$$
Curcumin.cdx
csChFnd80/10152113492D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (251)
904

>  <Formula> (251)
C21H20O6

>  <MolWeight> (251)
368.3799

>  <Cat> (251)
S1848

>  <Name> (251)
Curcumin

>  <Synonyms> (251)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (251)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (251)
Free Base

>  <CAS> (251)
458-37-7

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

$$$$
Dimethyl Fumarate.cdx
csChFnd80/10152113492D

 10  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (252)
908

>  <Formula> (252)
C6H8O4

>  <MolWeight> (252)
144.12532

>  <Cat> (252)
S2586

>  <Name> (252)
Dimethyl Fumarate

>  <Synonyms> (252)
N/A

>  <Target> (252)
Others

>  <Form> (252)
Free Base

>  <CAS> (252)
624-49-7

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

$$$$
GSK1120212.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (253)
910

>  <Formula> (253)
C26H23FIN5O4

>  <MolWeight> (253)
615.3947932

>  <Cat> (253)
S2673

>  <Name> (253)
GSK1120212 (Trametinib)

>  <Synonyms> (253)
GSK212 

>  <Target> (253)
MEK 

>  <Form> (253)
Free Base

>  <CAS> (253)
871700-17-3

>  <URL> (253)
http://www.selleckchem.com/products/gsk1120212-(jtp-74057).html

$$$$
ICG001.cdx
csChFnd80/10152113492D

 42 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (254)
911

>  <Formula> (254)
C33H32N4O4

>  <MolWeight> (254)
548.63158

>  <Cat> (254)
S2662

>  <Name> (254)
ICG-001

>  <Synonyms> (254)
N/A

>  <Target> (254)
Wnt/beta-catenin

>  <Form> (254)
Free Base

>  <CAS> (254)
780757-88-2

>  <URL> (254)
http://www.selleckchem.com/products/icg-001.html

$$$$
SNX5422.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (255)
913

>  <Formula> (255)
C25H30F3N5O4

>  <MolWeight> (255)
521.5320096

>  <Cat> (255)
S2656

>  <Name> (255)
PF-04929113 (SNX-5422)

>  <Synonyms> (255)
N/A 

>  <Target> (255)
HSP

>  <Form> (255)
Free Base

>  <CAS> (255)
908115-27-5

>  <URL> (255)
http://www.selleckchem.com/products/pf-04929113.html

$$$$
Geldanamycin.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (256)
919

>  <Formula> (256)
C29H40N2O9

>  <MolWeight> (256)
560.6359

>  <Cat> (256)
S2713

>  <Name> (256)
Geldanamycin

>  <Synonyms> (256)
N/A

>  <Target> (256)
HSP

>  <Form> (256)
Free Base

>  <CAS> (256)
30562-34-6

>  <URL> (256)
http://www.selleckchem.com/products/geldanamycin.html

$$$$
ZM336372.cdx
csChFnd80/10152113492D

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PH-797804

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N/A

>  <Target> (262)
p38 MAPK

>  <Form> (262)
Free Base

>  <CAS> (262)
586379-66-0

>  <URL> (262)
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> (263)
http://www.selleckchem.com/products/pf299804.html

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GSK-3

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264218-23-7

>  <URL> (264)
http://www.selleckchem.com/products/sb-415286.html

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M  END
>  <Mol_ID> (265)
945

>  <Formula> (265)
C15H15N7O

>  <MolWeight> (265)
309.3259

>  <Cat> (265)
S2811

>  <Name> (265)
INK 128 (MLN0128)

>  <Synonyms> (265)
N/A 

>  <Target> (265)
mTOR 

>  <Form> (265)
Free Base

>  <CAS> (265)
1224844-38-5

>  <URL> (265)
http://www.selleckchem.com/products/ink128.html

$$$$
MK-5108.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (266)
948

>  <Formula> (266)
C22H21ClFN3O3S

>  <MolWeight> (266)
461.9368432

>  <Cat> (266)
S2770

>  <Name> (266)
MK-5108 (VX-689)

>  <Synonyms> (266)
N/A 

>  <Target> (266)
Aurora Kinase

>  <Form> (266)
Free Base

>  <CAS> (266)
1010085-13-8

>  <URL> (266)
http://www.selleckchem.com/products/mk-5108-vx-689.html

$$$$
Erdosteine.cdx
csChFnd80/10152113492D

 15 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (267)
950

>  <Formula> (267)
C8H11NO4S2

>  <MolWeight> (267)
249.30724

>  <Cat> (267)
S1825

>  <Name> (267)
Erdosteine

>  <Synonyms> (267)
N/A

>  <Target> (267)
Others

>  <Form> (267)
Free Base

>  <CAS> (267)
84611-23-4 

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

$$$$
AG-1478.cdx
csChFnd80/10152113492D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (268)
956

>  <Formula> (268)
C16H14ClN3O2

>  <MolWeight> (268)
315.75426

>  <Cat> (268)
S2728

>  <Name> (268)
AG-1478 (Tyrphostin AG-1478)

>  <Synonyms> (268)
Tyrphostin AG-1478

>  <Target> (268)
EGFR

>  <Form> (268)
Free Base

>  <CAS> (268)
153436-53-4

>  <URL> (268)
http://www.selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

$$$$
PF-04691502.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (269)
957

>  <Formula> (269)
C22H27N5O4

>  <MolWeight> (269)
425.48088

>  <Cat> (269)
S2743

>  <Name> (269)
PF-04691502

>  <Synonyms> (269)
N/A

>  <Target> (269)
mTOR, PI3K, Akt

>  <Form> (269)
Free Base

>  <CAS> (269)
1013101-36-4 

>  <URL> (269)
http://www.selleckchem.com/products/pf-04691502.html

$$$$
Albendazole oxide.cdx
csChFnd80/10152113492D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (270)
972

>  <Formula> (270)
C12H15N3O3S

>  <MolWeight> (270)
281.3308

>  <Cat> (270)
S1836

>  <Name> (270)
Albendazole Oxide (Ricobendazole)

>  <Synonyms> (270)
N/A 

>  <Target> (270)
Microtubule Associated

>  <Form> (270)
Free Base

>  <CAS> (270)
54029-12-8

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

$$$$
L-Thyroxine.cdx
csChFnd80/10152113492D

 24 25  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (271)
989

>  <Formula> (271)
C15H11I4NO4

>  <MolWeight> (271)
776.87002

>  <Cat> (271)
S2599

>  <Name> (271)
L-Thyroxine

>  <Synonyms> (271)
N/A

>  <Target> (271)
Others

>  <Form> (271)
Free Base

>  <CAS> (271)
51-48-9

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

$$$$
Cephalomannine.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (272)
999

>  <Formula> (272)
C45H53NO14

>  <MolWeight> (272)
831.90062

>  <Cat> (272)
S2408

>  <Name> (272)
Cephalomannine

>  <Synonyms> (272)
N/A

>  <Target> (272)
Others

>  <Form> (272)
Free Base

>  <CAS> (272)
71610-00-9

>  <URL> (272)
http://www.selleckchem.com/products/cephalomannine.html

$$$$
Genipin.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (273)
1000

>  <Formula> (273)
C11H14O5

>  <MolWeight> (273)
226.22586

>  <Cat> (273)
S2412

>  <Name> (273)
Genipin

>  <Synonyms> (273)
N/A

>  <Target> (273)
Others

>  <Form> (273)
Free Base

>  <CAS> (273)
6902-77-8

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

$$$$
Geniposidic acid.cdx
csChFnd80/10152113492D

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  4 22  1  6  0  0  0
 20 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (274)
1002

>  <Formula> (274)
C16H22O10

>  <MolWeight> (274)
374.33988

>  <Cat> (274)
S2413

>  <Name> (274)
Geniposidic acid

>  <Synonyms> (274)
N/A

>  <Target> (274)
Immunology & Inflammation related

>  <Form> (274)
Free Base

>  <CAS> (274)
27741-01-1

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

$$$$
Idebenone.cdx
csChFnd80/10152113492D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1950    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  4  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (275)
1004

>  <Formula> (275)
C19H30O5

>  <MolWeight> (275)
338.4385

>  <Cat> (275)
S2605

>  <Name> (275)
Idebenone

>  <Synonyms> (275)
N/A

>  <Target> (275)
ROS

>  <Form> (275)
Free Base

>  <CAS> (275)
58186-27-9

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

$$$$
Paeoniflorin.cdx
csChFnd80/10152113492D

 36 41  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.0593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    2.6593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.9593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.6593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.0593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2082    4.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4430    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8041    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8141    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1765    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5288    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5187    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1564    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    9.5786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    5.0387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  2 10  1  6  0  0  0
  4 11  1  6  0  0  0
  7 12  1  0  0  0  0
 13  9  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 13  1  0  0  0  0
 14 24  1  1  0  0  0
 18 25  1  1  0  0  0
 24 26  1  0  0  0  0
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 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
 15 34  1  1  0  0  0
 27 35  2  0  0  0  0
 17 36  1  6  0  0  0
 19 36  1  6  0  0  0
M  END
>  <Mol_ID> (276)
1005

>  <Formula> (276)
C23H28O11

>  <MolWeight> (276)
480.46182

>  <Cat> (276)
S2410

>  <Name> (276)
Paeoniflorin

>  <Synonyms> (276)
N/A

>  <Target> (276)
Others

>  <Form> (276)
Free Base

>  <CAS> (276)
23180-57-6 

>  <URL> (276)
http://www.selleckchem.com/products/paeoniflorin.html

$$$$
Gimeracil.cdx
csChFnd80/10152113492D

  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
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (277)
1014

>  <Formula> (277)
C5H4ClNO2

>  <MolWeight> (277)
145.54376

>  <Cat> (277)
S2055

>  <Name> (277)
Gimeracil

>  <Synonyms> (277)
N/A

>  <Target> (277)
Dehydrogenase

>  <Form> (277)
Free Base

>  <CAS> (277)
103766-25-2

>  <URL> (277)
http://www.selleckchem.com/products/gimeracil.html

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/10152113492D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  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
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 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (278)
1027

>  <Formula> (278)
C14H22N2O

>  <MolWeight> (278)
234.33728

>  <Cat> (278)
S1357

>  <Name> (278)
Lidocaine (Alphacaine)

>  <Synonyms> (278)
Alphacaine, Xylocaine, lignocaine

>  <Target> (278)
Histamine Receptor

>  <Form> (278)
Free Base

>  <CAS> (278)
137-58-6

>  <URL> (278)
http://www.selleckchem.com/products/Lidocaine.html

$$$$
Sodium salicylate.cdx
csChFnd80/10152113492D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (279)
1033

>  <Formula> (279)
C7H6NaO3

>  <MolWeight> (279)
161.11051

>  <Cat> (279)
S3137

>  <Name> (279)
Sodium salicylate

>  <Synonyms> (279)
N/A 

>  <Target> (279)
NF-¦ÊB

>  <Form> (279)
sodium salt

>  <CAS> (279)
54-21-7

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

$$$$
TPCA-1.cdx
csChFnd80/10152113492D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    4.1923    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 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 12 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 17  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (280)
1036

>  <Formula> (280)
C12H10FN3O2S

>  <MolWeight> (280)
279.2901032

>  <Cat> (280)
S2824

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507475-17-4

>  <URL> (280)
http://www.selleckchem.com/products/tpca-1.html

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csChFnd80/10152113492D

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AZD6482

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N/A 

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PI3K

>  <Form> (281)
Free Base

>  <CAS> (281)
1173900-33-8

>  <URL> (281)
http://www.selleckchem.com/products/azd6482.html

$$$$
Varlitinib(ARRY-334543).cdx
csChFnd80/10152113492D

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1060

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C22H19ClN6O2S

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S2755

>  <Name> (282)
Varlitinib

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ARRY334543

>  <Target> (282)
EGFR

>  <Form> (282)
Free Base

>  <CAS> (282)
845272-21-1

>  <URL> (282)
http://www.selleckchem.com/products/arry334543.html

$$$$
Tideglusib.cdx
csChFnd80/10152113492D

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1065

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C19H14N2O2S

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Tideglusib

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N/A 

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GSK-3

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Free Base

>  <CAS> (283)
865854-05-3 

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

$$$$
Ascorbic acid.cdx
csChFnd80/10152113492D

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1067

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C6H8O6

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Vitamin C (Ascorbic acid)

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N/A 

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Vitamin

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Free Base

>  <CAS> (284)
50-81-7

>  <URL> (284)
http://www.selleckchem.com/products/vitamin-c-ascorbic-acid.html

$$$$
WHI-P154.cdx
csChFnd80/10152113492D

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WHI-P154

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JAK, EGFR

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211555-04-3

>  <URL> (285)
http://www.selleckchem.com/products/whi-p154.html

$$$$
Gambogic acid.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (286)
1106

>  <Formula> (286)
C38H44O8

>  <MolWeight> (286)
628.75116

>  <Cat> (286)
S2448

>  <Name> (286)
Gambogic Acid

>  <Synonyms> (286)
N/A

>  <Target> (286)
Bcl-2,Caspase

>  <Form> (286)
Free Base

>  <CAS> (286)
2752-65-0

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

$$$$
A 205804.cdx
csChFnd80/10152113492D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (287)
1117

>  <Formula> (287)
C15H12N2OS2

>  <MolWeight> (287)
300.39858

>  <Cat> (287)
S2885

>  <Name> (287)
A 205804

>  <Synonyms> (287)
N/A

>  <Target> (287)
Integrin

>  <Form> (287)
Free Base

>  <CAS> (287)
251992-66-2

>  <URL> (287)
http://www.selleckchem.com/products/a-205804.html

$$$$
Betulinic acid.cdx
csChFnd80/10152113492D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (288)
1120

>  <Formula> (288)
C30H48O3

>  <MolWeight> (288)
456.70032

>  <Cat> (288)
S3603

>  <Name> (288)
Betulinic acid

>  <Target> (288)
N/A

>  <Form> (288)
Free Base

>  <CAS> (288)
472-15-1

>  <URL> (288)
http://www.selleckchem.com/products/betulinic-acid.html

$$$$
Triptolide.cdx
csChFnd80/10152113492D

 27 33  0  0  0  0  0  0  0  0999 V2000
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869288-64-2

>  <URL> (293)
http://www.selleckchem.com/products/pf-573228.html

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EGFR

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Free Base

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610798-31-7

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

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p38 MAPK

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Free Base

>  <CAS> (295)
303162-79-0

>  <URL> (295)
http://www.selleckchem.com/products/tak-715.html

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http://www.selleckchem.com/products/tdzd-8.html

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73-31-4

>  <URL> (297)
http://www.selleckchem.com/products/Melatonin.html

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1169

>  <Formula> (298)
C20H22BrCl2N3O2S

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S1582

>  <Name> (298)
H 89 2HCl

>  <Synonyms> (298)
N/A

>  <Target> (298)
S6 Kinase

>  <Form> (298)
Dihydrochloride

>  <CAS> (298)
130964-39-5

>  <URL> (298)
http://www.selleckchem.com/products/H-89-dihydrochloride.html

$$$$
Tiopronin.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (299)
1193

>  <Formula> (299)
C5H9NO3S

>  <MolWeight> (299)
163.19486

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S2062

>  <Name> (299)
Tiopronin (Thiola)

>  <Synonyms> (299)
N/A

>  <Target> (299)
ROS

>  <Form> (299)
Free Base

>  <CAS> (299)
19392

>  <URL> (299)
http://www.selleckchem.com/products/tiopronin-thiola.html

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (300)
1237

>  <Formula> (300)
C18H14N4O5S

>  <MolWeight> (300)
398.39256

>  <Cat> (300)
S1576

>  <Name> (300)
Sulfasalazine (Azulfidine)

>  <Synonyms> (300)
Azulfidine, Salazopyrin, Sulphasalazine

>  <Target> (300)
COX,NF-¦ÊB

>  <Form> (300)
Free Base

>  <CAS> (300)
599-79-1

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

$$$$
GNF-2.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (301)
1241

>  <Formula> (301)
C18H13F3N4O2

>  <MolWeight> (301)
374.3166296

>  <Cat> (301)
S2899

>  <Name> (301)
GNF-2

>  <Synonyms> (301)
N/A

>  <Target> (301)
Bcr-Abl

>  <Form> (301)
Free Base

>  <CAS> (301)
778270-11-4

>  <URL> (301)
http://www.selleckchem.com/products/gnf-2.html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/10152113492D

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1242

>  <Formula> (302)
C16H19BrN2OS

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367.30386

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>  <Name> (302)
Pifithrin-¦Á (PFT¦Á) HBr

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N/A

>  <Target> (302)
p53

>  <Form> (302)
HBr

>  <CAS> (302)
63208-82-2

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

$$$$
PF-04708671.cdx
csChFnd80/10152113492D

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1257

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C19H21F3N6

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PF-4708671

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PF-04708671

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S6 Kinase

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Free Base

>  <CAS> (303)
1255517-76-0

>  <URL> (303)
http://www.selleckchem.com/products/pf-4708671.html

$$$$
Allylthiourea.cdx
csChFnd80/10152113492D

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  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
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  6  7  2  0  0  0  0
M  END
>  <Mol_ID> (304)
1267

>  <Formula> (304)
C4H8N2S

>  <MolWeight> (304)
116.18472

>  <Cat> (304)
S4017

>  <Name> (304)
Allylthiourea

>  <Synonyms> (304)
N/A

>  <Target> (304)
Others

>  <Form> (304)
Free Base

>  <CAS> (304)
109-57-9

>  <URL> (304)
http://www.selleckchem.com/products/allylthiourea.html

$$$$
JNK-IN-8.cdx
csChFnd80/10152113492D

 38 41  0  0  0  0  0  0  0  0999 V2000
   10.5000    1.2124    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
 13 16  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 31 35  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 34 36  1  0  0  0  0
 30 31  1  0  0  0  0
  4 30  1  0  0  0  0
M  END
>  <Mol_ID> (305)
1276

>  <Formula> (305)
C29H29N7O2

>  <MolWeight> (305)
507.58626

>  <Cat> (305)
S4901

>  <Name> (305)
JNK-IN-8

>  <Synonyms> (305)
N/A

>  <Target> (305)
Free Base

>  <Form> (305)
Free Base

>  <CAS> (305)
1410880-22-6

>  <URL> (305)
http://www.selleckchem.com/products/jnk-in-8.html

$$$$
QNZ.cdx
csChFnd80/10152113492D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
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 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> (306)
1278

>  <Formula> (306)
C22H20N4O

>  <MolWeight> (306)
356.4204

>  <Cat> (306)
S4902

>  <Name> (306)
QNZ (EVP4593)

>  <Synonyms> (306)
N/A

>  <Target> (306)
NF-¦ÊB

>  <Form> (306)
Free Base

>  <CAS> (306)
545380-34-5

>  <URL> (306)
http://www.selleckchem.com/products/qnz-evp4593.html

$$$$
Doxapram HCl.cdx
csChFnd80/10152113492D

 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
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    2.4251    5.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2314    6.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   10.7230    7.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  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
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  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
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 22 13  1  0  0  0  0
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 16 15  1  0  0  0  0
 26 18  1  0  0  0  0
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 28 23  1  0  0  0  0
 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> (307)
1296

>  <Formula> (307)
C24H33ClN2O3

>  <MolWeight> (307)
432.98342

>  <Cat> (307)
S4037

>  <Name> (307)
Doxapram HCl

>  <Synonyms> (307)
N/A

>  <Target> (307)
Potassium Channel

>  <Form> (307)
HCl

>  <CAS> (307)
7081-53-0

>  <URL> (307)
http://www.selleckchem.com/products/doxapram-hcl.html

$$$$
Aminosalicylate sodium.cdx
csChFnd80/10152113492D

 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
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  1  2  1  0  0  0  0
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  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (308)
1302

>  <Formula> (308)
C7H6NNaO3

>  <MolWeight> (308)
175.11721

>  <Cat> (308)
S4073

>  <Name> (308)
Sodium 4-Aminosalicylate

>  <Synonyms> (308)
N/A

>  <Target> (308)
NF-¦ÊB

>  <Form> (308)
Sodium Salt

>  <CAS> (308)
133-10-8

>  <URL> (308)
http://www.selleckchem.com/products/aminosalicylate-sodium.html

$$$$
Griseofulvin.cdx
csChFnd80/10152113492D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (309)
1308

>  <Formula> (309)
C17H17ClO6

>  <MolWeight> (309)
352.76628

>  <Cat> (309)
S4071

>  <Name> (309)
Griseofulvin

>  <Synonyms> (309)
N/A

>  <Target> (309)
Microtubule Associated

>  <Form> (309)
Free Base

>  <CAS> (309)
126-07-8

>  <URL> (309)
http://www.selleckchem.com/products/griseofulvin.html

$$$$
Coumarin.cdx
csChFnd80/10152113492D

 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
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    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (310)
1355

>  <Formula> (310)
C9H6O2

>  <MolWeight> (310)
146.14274

>  <Cat> (310)
S4170

>  <Name> (310)
Coumarin

>  <Synonyms> (310)
N/A

>  <Target> (310)
PARP

>  <Form> (310)
Free Base

>  <CAS> (310)
91-64-5

>  <URL> (310)
http://www.selleckchem.com/products/coumarin.html

$$$$
isovaleramide.cdx
csChFnd80/10152113492D

  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
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  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> (311)
1362

>  <Formula> (311)
C5H11NO

>  <MolWeight> (311)
101.14694

>  <Cat> (311)
S4116

>  <Name> (311)
Isovaleramide

>  <Synonyms> (311)
N/A

>  <Target> (311)
Dehydrogenase

>  <Form> (311)
Free Base

>  <CAS> (311)
541-46-8

>  <URL> (311)
http://www.selleckchem.com/products/isovaleramide.html

$$$$
nifuroxazide.cdx
csChFnd80/10152113492D

 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
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    5.9527    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    1.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1382    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (312)
1364

>  <Formula> (312)
C12H9N3O5

>  <MolWeight> (312)
275.21696

>  <Cat> (312)
S4182

>  <Name> (312)
Nifuroxazide

>  <Synonyms> (312)
N/A

>  <Target> (312)
STAT

>  <Form> (312)
Free Base

>  <CAS> (312)
965-52-6

>  <URL> (312)
http://www.selleckchem.com/products/nifuroxazide.html

$$$$
tiratricol.cdx
csChFnd80/10152113492D

 21 22  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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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (313)
1370

>  <Formula> (313)
C14H9I3O4

>  <MolWeight> (313)
621.93227

>  <Cat> (313)
S4185

>  <Name> (313)
Tiratricol

>  <Synonyms> (313)
N/A

>  <Target> (313)
Others

>  <Form> (313)
Free Base

>  <CAS> (313)
51-24-1

>  <URL> (313)
http://www.selleckchem.com/products/tiratricol.html

$$$$
triclabendazole.cdx
csChFnd80/10152113492D

 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
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    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6288    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (314)
1371

>  <Formula> (314)
C14H9Cl3N2OS

>  <MolWeight> (314)
359.65806

>  <Cat> (314)
S4114

>  <Name> (314)
Triclabendazole

>  <Synonyms> (314)
N/A

>  <Target> (314)
Microtubule Associated

>  <Form> (314)
Free Base

>  <CAS> (314)
68786-66-3

>  <URL> (314)
http://www.selleckchem.com/products/triclabendazole.html

$$$$
Trometamol.cdx
csChFnd80/10152113492D

  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
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    3.3124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <Mol_ID> (315)
1372

>  <Formula> (315)
C4H11NO3

>  <MolWeight> (315)
121.13504

>  <Cat> (315)
S4176

>  <Name> (315)
Trometamol

>  <Synonyms> (315)
N/A

>  <Target> (315)
COX

>  <Form> (315)
Free Base

>  <CAS> (315)
77-86-1

>  <URL> (315)
http://www.selleckchem.com/products/trometamol.html

$$$$
Cepharanthine.cdx
csChFnd80/10152113492D

 47 54  0  0  0  0  0  0  0  0999 V2000
    6.4205    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0578    6.9927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.2702    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2702    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0040    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4784    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4051    0.0000 C   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
    0.7000    2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2674    9.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
  7 18  1  1  0  0  0
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  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
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 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 33 39  1  1  0  0  0
 38 40  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  2  0  0  0  0
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 43 44  2  0  0  0  0
 44 35  1  0  0  0  0
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 47 43  1  0  0  0  0
 41 19  1  0  0  0  0
 33 32  1  6  0  0  0
M  END
>  <Mol_ID> (316)
1381

>  <Formula> (316)
C37H38N2O6

>  <MolWeight> (316)
606.70742

>  <Cat> (316)
S4238

>  <Name> (316)
Cepharanthine

>  <Synonyms> (316)
N/A

>  <Target> (316)
TNF-alpha

>  <Form> (316)
Free Base

>  <CAS> (316)
481-49-2

>  <URL> (316)
http://www.selleckchem.com/products/cepharanthine.html

$$$$
b-AP15.cdx
csChFnd80/10152113492D

 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
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    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    5.6000    0.0000 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
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    0.0000    4.2000    0.0000 O   0  5  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
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   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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    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  9  1  0  0  0  0
  8 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 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> (317)
1395

>  <Formula> (317)
C22H17N3O6

>  <MolWeight> (317)
419.38688

>  <Cat> (317)
S4920

>  <Name> (317)
b-AP15

>  <Synonyms> (317)
N/A

>  <Target> (317)
DUB

>  <Form> (317)
Free Base

>  <CAS> (317)
1009817-63-3

>  <URL> (317)
http://www.selleckchem.com/products/b-ap15.html

$$$$
Cysteamine HCl.cdx
csChFnd80/10152113492D

  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> (318)
1424

>  <Formula> (318)
C2H8ClNS

>  <MolWeight> (318)
113.60962

>  <Cat> (318)
S4206

>  <Name> (318)
Cysteamine HCl

>  <Synonyms> (318)
N/A

>  <Target> (318)
Others

>  <Form> (318)
Hydrochloride

>  <CAS> (318)
156-57-0

>  <URL> (318)
http://www.selleckchem.com/products/cysteamine-hcl.html

$$$$
Liothyronine Sodium.cdx
csChFnd80/10152113492D

 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
    1.2129    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   12.1347    5.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3475    3.5012    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.3916    3.5077    0.0000 Na  0  3  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
  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> (319)
1430

>  <Formula> (319)
C15H11I3NNaO4

>  <MolWeight> (319)
672.95532

>  <Cat> (319)
S4217

>  <Name> (319)
Liothyronine Sodium

>  <Synonyms> (319)
N/A

>  <Target> (319)
Others

>  <Form> (319)
Free Base

>  <CAS> (319)
20241

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

$$$$
Oxaprozin.cdx
csChFnd80/10152113492D

 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
    6.2416    4.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1089    6.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.9124    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0126    7.6086    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  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
 14 15  2  0  0  0  0
 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
 18 19  1  0  0  0  0
 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> (320)
1435

>  <Formula> (320)
C18H15NO3

>  <MolWeight> (320)
293.3166

>  <Cat> (320)
S4230

>  <Name> (320)
Oxaprozin

>  <Synonyms> (320)
N/A

>  <Target> (320)
COX

>  <Form> (320)
Free Base

>  <CAS> (320)
21256-18-8

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

$$$$
Daidzin.cdx
csChFnd80/10152113492D

 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
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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1454

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C21H20O9

>  <MolWeight> (321)
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S2289

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Daidzin

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N/A

>  <Target> (321)
Others

>  <Form> (321)
Free Base

>  <CAS> (321)
552-66-9

>  <URL> (321)
http://www.selleckchem.com/products/Daidzin.html

$$$$
VX-745.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (322)
1457

>  <Formula> (322)
C19H9Cl2F2N3OS

>  <MolWeight> (322)
436.2620664

>  <Cat> (322)
S1458

>  <Name> (322)
VX-745

>  <Synonyms> (322)
N/A

>  <Target> (322)
p38 MAPK 

>  <Form> (322)
Free Base

>  <CAS> (322)
209410-46-8

>  <URL> (322)
http://www.selleckchem.com/products/VX-745.html

$$$$
untitled.cdx
csChFnd80/10152113492D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (323)
1458

>  <Formula> (323)
C13H16N6O4

>  <MolWeight> (323)
320.30394

>  <Cat> (323)
S1117

>  <Name> (323)
Triciribine

>  <Synonyms> (323)
N/A

>  <Target> (323)
Akt

>  <Form> (323)
Free Base

>  <CAS> (323)
35943-35-2

>  <URL> (323)
http://www.selleckchem.com/products/Triciribine.html

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/10152113492D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (324)
1460

>  <Formula> (324)
C8H7NO2S

>  <MolWeight> (324)
181.21168

>  <Cat> (324)
S2930

>  <Name> (324)
Pifithrin-¦Ì

>  <Synonyms> (324)
NSC 303580, PFT¦Ì

>  <Target> (324)
p53

>  <Form> (324)
Free Base

>  <CAS> (324)
64984-31-2

>  <URL> (324)
http://www.selleckchem.com/products/pifithrin-u.html

$$$$
Efaproxiral sodium.cdx
csChFnd80/10152113492D

 26 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (325)
1482

>  <Formula> (325)
C20H22NNaO4

>  <MolWeight> (325)
363.38275

>  <Cat> (325)
S4263

>  <Name> (325)
Efaproxiral sodium

>  <Synonyms> (325)
N/A

>  <Target> (325)
Others

>  <Form> (325)
Sodium salt

>  <CAS> (325)
170787-99-2

>  <URL> (325)
http://www.selleckchem.com/products/efaproxiral-sodium.html

$$$$
Flufenamic acid.cdx
csChFnd80/10152113492D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (326)
1484

>  <Formula> (326)
C14H10F3NO2

>  <MolWeight> (326)
281.2299096

>  <Cat> (326)
S4268

>  <Name> (326)
Flufenamic acid

>  <Synonyms> (326)
N/A

>  <Target> (326)
COX

>  <Form> (326)
Free Base

>  <CAS> (326)
530-78-9

>  <URL> (326)
http://www.selleckchem.com/products/flufenamic-acid.html

$$$$
Vinorelbine tartrate.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (327)
1493

>  <Formula> (327)
C53H66N4O20

>  <MolWeight> (327)
1079.10594

>  <Cat> (327)
S4269

>  <Name> (327)
Vinorelbine Tartrate

>  <Synonyms> (327)
N/A

>  <Target> (327)
Microtubule Associated

>  <Form> (327)
Tartrate

>  <CAS> (327)
125317-39-7

>  <URL> (327)
http://www.selleckchem.com/products/vinorelbine-tartrate.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/10152113492D

 33 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (328)
1494

>  <Formula> (328)
C25H35ClN4O2S

>  <MolWeight> (328)
491.089

>  <Cat> (328)
S4900

>  <Name> (328)
Tenovin-6

>  <Synonyms> (328)
N/A

>  <Target> (328)
p53,Sirtuin

>  <Form> (328)
Free Base

>  <CAS> (328)
1011557-82-6

>  <URL> (328)
http://www.selleckchem.com/products/tenovin-6.html

$$$$
Vincristine Sulfate.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (329)
1497

>  <Formula> (329)
C46H58N4O14S

>  <MolWeight> (329)
923.03612

>  <Cat> (329)
S1241

>  <Name> (329)
Vincristine Sulfate

>  <Synonyms> (329)
Leurocristine

>  <Target> (329)
Microtubule Associ

>  <Form> (329)
Free Base

>  <CAS> (329)
2068-78-2

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

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/10152113492D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (330)
1499

>  <Formula> (330)
C19H20F3IN2O5S

>  <MolWeight> (330)
572.3371796

>  <Cat> (330)
S1089

>  <Name> (330)
Refametinib (RDEA119, Bay 86-9766)

>  <Synonyms> (330)
BAY 869766

>  <Target> (330)
MEK

>  <Form> (330)
Free Base

>  <CAS> (330)
923032-37-5

>  <URL> (330)
http://www.selleckchem.com/products/refametinib-rdea119-bay86-9766.html

$$$$
Meclofenamate sodium.cdx
csChFnd80/10152113492D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (331)
1517

>  <Formula> (331)
C14H10Cl2NNaO2

>  <MolWeight> (331)
318.13047

>  <Cat> (331)
S4295

>  <Name> (331)
Meclofenamate sodium

>  <Synonyms> (331)
N/A

>  <Target> (331)
COX

>  <Form> (331)
Sodium Salt

>  <CAS> (331)
6385-02-0

>  <URL> (331)
http://www.selleckchem.com/products/meclofenamate-sodium.html

$$$$
BIBW2992 (Afatinib).cdx
csChFnd80/10152113492D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (332)
1521

>  <Formula> (332)
C24H25ClFN5O3

>  <MolWeight> (332)
485.9384032

>  <Cat> (332)
S1011

>  <Name> (332)
Afatinib (BIBW2992)

>  <Synonyms> (332)
N/A

>  <Target> (332)
EGFR

>  <Form> (332)
Free Base

>  <CAS> (332)
439081-18-2

>  <URL> (332)
http://www.selleckchem.com/products/BIBW2992.html

$$$$
Temsirolimus.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (333)
1530

>  <Formula> (333)
C56H87NO16

>  <MolWeight> (333)
1030.28708

>  <Cat> (333)
S1044

>  <Name> (333)
Temsirolimus (CCI-779, NSC 683864)

>  <Synonyms> (333)
N/A

>  <Target> (333)
mTOR

>  <Form> (333)
Free Base

>  <CAS> (333)
162635-04-3

>  <URL> (333)
http://www.selleckchem.com/products/Temsirolimus.html

$$$$
PF-2341066.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (334)
1542

>  <Formula> (334)
C21H22Cl2FN5O

>  <MolWeight> (334)
450.3366832

>  <Cat> (334)
S1068

>  <Name> (334)
Crizotinib (PF-02341066)

>  <Synonyms> (334)
N/A 

>  <Target> (334)
c-Met, ALK

>  <Form> (334)
Free Base

>  <CAS> (334)
877399-52-5, 877399-53-6 (acetate)

>  <URL> (334)
http://www.selleckchem.com/products/PF-2341066.html

$$$$
Gossypol-a ceticacid.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (335)
1550

>  <Formula> (335)
C32H34O10

>  <MolWeight> (335)
578.60636

>  <Cat> (335)
S2303

>  <Name> (335)
gossypol-Acetic acid

>  <Synonyms> (335)
Pogosin, AT101

>  <Target> (335)
Dehydrogenase

>  <Form> (335)
Acetate

>  <CAS> (335)
12542-36-8

>  <URL> (335)
http://www.selleckchem.com/products/Gossypol.html

$$$$
BMS-599626 (AC480).cdx
csChFnd80/10152113492D

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>  <Mol_ID> (336)
1552

>  <Formula> (336)
C27H27FN8O3

>  <MolWeight> (336)
530.5534832

>  <Cat> (336)
S1056

>  <Name> (336)
AC480 (BMS-599626)

>  <Synonyms> (336)
N/A

>  <Target> (336)
HER2

>  <Form> (336)
Free Base

>  <CAS> (336)
714971-09-2

>  <URL> (336)
http://www.selleckchem.com/products/BMS-599626.html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/10152113492D

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>  <Mol_ID> (337)
1556

>  <Formula> (337)
C32H37NO8

>  <MolWeight> (337)
563.63808

>  <Cat> (337)
S1238

>  <Name> (337)
Tamoxifen

>  <Synonyms> (337)
10540-29-1

>  <Target> (337)
Estrogen/progestogen Receptor

>  <Form> (337)
Free Base

>  <CAS> (337)
ICI 46474

>  <URL> (337)
http://www.selleckchem.com/products/Nolvadex.html

$$$$
Vinblastine sulfate.cdx
csChFnd80/10152113492D

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   10.6237   14.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 49 31  1  6  0  0  0
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 53 56  1  6  0  0  0
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 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
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 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> (338)
1557

>  <Formula> (338)
C46H60N4O13S

>  <MolWeight> (338)
909.0526

>  <Cat> (338)
S4505

>  <Name> (338)
Vinblastine sulfate

>  <Synonyms> (338)
NSC49842

>  <Target> (338)
Microtubule Associated

>  <Form> (338)
Free Base

>  <CAS> (338)
143-67-9

>  <URL> (338)
http://www.selleckchem.com/products/vinblastine-sulfate.html

$$$$
6-Benzylaminopurine.cdx
csChFnd80/10152113492D

 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> (339)
1563

>  <Formula> (339)
C12H11N5

>  <MolWeight> (339)
225.24924

>  <Cat> (339)
S4511

>  <Name> (339)
6-Benzylaminopurine

>  <Synonyms> (339)
N/A

>  <Target> (339)
Others

>  <Form> (339)
Free Base

>  <CAS> (339)
1214-39-7

>  <URL> (339)
http://www.selleckchem.com/products/6-benzylaminopurine.html

$$$$
i-Inositol.cdx
csChFnd80/10152113492D

 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> (340)
1572

>  <Formula> (340)
C6H12O6

>  <MolWeight> (340)
180.15588

>  <Cat> (340)
S4530

>  <Name> (340)
i-Inositol

>  <Synonyms> (340)
myo-inositol

>  <Target> (340)
Others

>  <Form> (340)
Free Base

>  <CAS> (340)
87-89-8

>  <URL> (340)
http://www.selleckchem.com/products/i-inositol.html

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/10152113492D

  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> (341)
1584

>  <Formula> (341)
CH7ClN4

>  <MolWeight> (341)
110.54608

>  <Cat> (341)
S4548

>  <Name> (341)
Aminoguanidine (hydrochloride)

>  <Synonyms> (341)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (341)
Others

>  <Form> (341)
hydrochloride

>  <CAS> (341)
1937-19-5

>  <URL> (341)
http://www.selleckchem.com/products/aminoguanidine-hydrochloride.html

$$$$
Danthron.cdx
csChFnd80/10152113492D

 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> (342)
1586

>  <Formula> (342)
C14H8O4

>  <MolWeight> (342)
240.21092

>  <Cat> (342)
S4561

>  <Name> (342)
Danthron

>  <Synonyms> (342)
chrysazin, Antrapurol

>  <Target> (342)
Others

>  <Form> (342)
Free Base

>  <CAS> (342)
117-10-2

>  <URL> (342)
http://www.selleckchem.com/products/danthron.html

$$$$
Salicylic acid.cdx
csChFnd80/10152113492D

 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> (343)
1590

>  <Formula> (343)
C7H6O3

>  <MolWeight> (343)
138.12074

>  <Cat> (343)
S4539

>  <Name> (343)
Salicylic acid

>  <Synonyms> (343)
2-Hydroxybenzoic acid

>  <Target> (343)
COX

>  <Form> (343)
Free Base

>  <CAS> (343)
69-72-7

>  <URL> (343)
http://www.selleckchem.com/products/salicylic-acid.html

$$$$
Methylene Blue.cdx
csChFnd80/10152113492D

 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> (344)
1591

>  <Formula> (344)
C16H18ClN3S

>  <MolWeight> (344)
319.85222

>  <Cat> (344)
S4535

>  <Name> (344)
Methylene Blue

>  <Synonyms> (344)
Basic Blue 9, Tetramethylthionine chloride, methylthioninium chloride, CI-52015

>  <Target> (344)
Others

>  <Form> (344)
Free Base

>  <CAS> (344)
61-73-4

>  <URL> (344)
http://www.selleckchem.com/products/methylene-blue.html

$$$$
S4603 Gallic acid.cdx
csChFnd80/10152113492D

 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> (345)
1633

>  <Formula> (345)
C7H6O5

>  <MolWeight> (345)
170.11954

>  <Cat> (345)
S4603

>  <Name> (345)
Gallic acid

>  <Synonyms> (345)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (345)
ROS

>  <Form> (345)
Free Base

>  <CAS> (345)
149-91-7

>  <URL> (345)
http://www.selleckchem.com/products/gallic-acid.html

$$$$
S4680 Protirelin.cdx
csChFnd80/10152113492D

 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> (346)
1669

>  <Formula> (346)
C16H22N6O4

>  <MolWeight> (346)
362.38368

>  <Cat> (346)
S4680

>  <Name> (346)
Protirelin

>  <Synonyms> (346)
Thyroliberin, Lopremone, Synthetic TRH, Thyrotropin-releasing hormone, Rifathyroin

>  <Target> (346)
Others

>  <Form> (346)
Free Base

>  <CAS> (346)
24305-27-9

>  <URL> (346)
http://www.selleckchem.com/products/protirelin.html

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/10152113492D

 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> (347)
1677

>  <Formula> (347)
C14H23ClN2O

>  <MolWeight> (347)
270.79822

>  <Cat> (347)
S4667

>  <Name> (347)
Lidocaine hydrochloride

>  <Synonyms> (347)
	Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (347)
Others

>  <Form> (347)
hydrochloride

>  <CAS> (347)
73-78-9

>  <URL> (347)
http://www.selleckchem.com/products/lidocaine-hydrochloride.html

$$$$
S4686 Escin.cdx
csChFnd80/10152113492D

 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
    2.1000   12.4576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000   11.2452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000   10.0327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4000    8.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   13.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   13.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   13.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6825    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8949    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1073    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.1073    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8949    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6825    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3198    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5322    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5322    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3198    8.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.7446    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7446    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5322   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3198    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9571    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1695    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1695    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9571   10.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.3819   10.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3819   11.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1695   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9571   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4695   13.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8695   13.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5944   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5944    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7446    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3819    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3819    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9571    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5322    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1073    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9049    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8848    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2848    4.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8068   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0192    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8068   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5944   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8068   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3819   14.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0192   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8068   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5944   16.8000    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
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 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
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M  END
>  <Mol_ID> (348)
1686

>  <Formula> (348)
C55H86O24

>  <MolWeight> (348)
1131.25694

>  <Cat> (348)
S4690

>  <Name> (348)
Escin

>  <Synonyms> (348)
Aescin

>  <Target> (348)
Immunology & Inflammation related

>  <Form> (348)
Free Base

>  <CAS> (348)
6805-41-0

>  <URL> (348)
http://www.selleckchem.com/products/escin.html

$$$$
S4711 Esculetin.cdx
csChFnd80/10152113492D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (349)
1690

>  <Formula> (349)
C9H6O4

>  <MolWeight> (349)
178.14154

>  <Cat> (349)
S4711

>  <Name> (349)
Esculetin

>  <Synonyms> (349)
Cichorigenin|Aesculetin

>  <Target> (349)
Others

>  <Form> (349)
Free Base

>  <CAS> (349)
305-01-1

>  <URL> (349)
http://www.selleckchem.com/products/esculetin.html

$$$$
S4723 (-)Epicatechin.cdx
csChFnd80/10152113492D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
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 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (350)
1704

>  <Formula> (350)
C15H14O6

>  <MolWeight> (350)
290.26806

>  <Cat> (350)
S4723

>  <Name> (350)
(-)Epicatechin

>  <Synonyms> (350)
L-Epicatechin, (-)-Epicatechol

>  <Target> (350)
Others

>  <Form> (350)
Free Base

>  <CAS> (350)
490-46-0

>  <URL> (350)
http://www.selleckchem.com/products/-epicatechin.html

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/10152113492D

 52 56  0  0  0  0  0  0  0  0999 V2000
   10.9455    3.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    3.9469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9455    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1128    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7306    5.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2825    1.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5127    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1015    5.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7406    6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5410    6.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5096    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5927    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6010    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9119    7.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5510    7.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2894    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927    0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3514    8.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9134    9.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988    7.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    7.7247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6894    2.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7092    8.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3860    9.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    8.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883   10.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8594   10.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2586   11.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5667   10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    6.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7261   12.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    7.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  1  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
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 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
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 16 20  1  0  0  0  0
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 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> (351)
1709

>  <Formula> (351)
C36H30O16

>  <MolWeight> (351)
718.6138

>  <Cat> (351)
S4735

>  <Name> (351)
Salvianolic acid B

>  <Synonyms> (351)
Lithospermate B

>  <Target> (351)
Others

>  <Form> (351)
Free Base

>  <CAS> (351)
121521-90-2

>  <URL> (351)
http://www.selleckchem.com/products/salvianolic-acid-b.html

$$$$
S4743 Wogonin.cdx
csChFnd80/10152113492D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6326    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    4.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    2.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    4.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    6.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    6.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  6  1  0  0  0  0
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  4 10  1  0  0  0  0
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 11 14  1  0  0  0  0
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 16 18  2  0  0  0  0
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 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (352)
1721

>  <Formula> (352)
C16H12O5

>  <MolWeight> (352)
284.26348

>  <Cat> (352)
S4743

>  <Name> (352)
Wogonin

>  <Synonyms> (352)
Vogonin

>  <Target> (352)
CDK

>  <Form> (352)
Free Base

>  <CAS> (352)
632-85-9

>  <URL> (352)
http://www.selleckchem.com/products/wogonin.html

$$$$
S4753  Ganoderic acid A.cdx
csChFnd80/10152113492D

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 13 26  1  0  0  0  0
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M  END
>  <Mol_ID> (353)
1731

>  <Formula> (353)
C30H44O7

>  <MolWeight> (353)
516.66616

>  <Cat> (353)
S4753

>  <Name> (353)
Ganoderic acid A

>  <Synonyms> (353)
N/A

>  <Target> (353)
others

>  <Form> (353)
free base

>  <CAS> (353)
81907-62-2

>  <URL> (353)
http://www.selleckchem.com/products/ganoderic-acid-a.html

$$$$
NS-187.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (354)
1733

>  <Formula> (354)
C30H31F3N8O

>  <MolWeight> (354)
576.6153496

>  <Cat> (354)
S1369

>  <Name> (354)
Bafetinib (INNO-406)

>  <Synonyms> (354)
NS-187

>  <Target> (354)
Abl,Lyn

>  <Form> (354)
Free Base

>  <CAS> (354)
859212-16-1

>  <URL> (354)
http://www.selleckchem.com/products/Bafetinib.html

$$$$
S3608 Demethylzeylasteral.cdx
csChFnd80/10152113492D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (355)
1734

>  <Formula> (355)
C29H36O6

>  <MolWeight> (355)
480.59254

>  <Cat> (355)
S3608

>  <Name> (355)
Demethylzeylasteral (T-96)

>  <Synonyms> (355)
N/A

>  <Target> (355)
UGT1A6,UGT2B7

>  <Form> (355)
free base

>  <CAS> (355)
107316-88-1

>  <URL> (355)
http://www.selleckchem.com/products/demethylzeylasteral-t-96.html

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/10152113492D

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   22.0228    5.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2227   10.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3034    6.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0655    8.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3278   11.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2108    6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5061    5.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0244    7.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2557    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4084    5.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3767    4.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9083    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4464    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3419    2.0782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0892    4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3637    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.4170    9.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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 34 39  2  0  0  0  0
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 39 41  1  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> (356)
1736

>  <Formula> (356)
C37H42Cl2N2O6

>  <MolWeight> (356)
681.64518

>  <Cat> (356)
S3609

>  <Name> (356)
Berbamine (dihydrochloride)

>  <Synonyms> (356)
N/A

>  <Target> (356)
NF-¦ÊB,bcr/abl

>  <Form> (356)
dihydrochloride

>  <CAS> (356)
6078-17-7

>  <URL> (356)
http://www.selleckchem.com/products/berbamine-dihydrochloride.html

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/10152113492D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.9118    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1346    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3366    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501    2.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  5  2  1  1  0  0  0
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  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
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M  END
>  <Mol_ID> (357)
1737

>  <Formula> (357)
C18H16O8

>  <MolWeight> (357)
360.31484

>  <Cat> (357)
S3612

>  <Name> (357)
Rosmarinic acid

>  <Synonyms> (357)
Rosemary acid

>  <Target> (357)
IKK ¦Â

>  <Form> (357)
free base

>  <CAS> (357)
20283-92-5

>  <URL> (357)
http://www.selleckchem.com/products/rosmarinic-acid.html

$$$$
S3606 Fangchinoline.cdx
csChFnd80/10152113492D

 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
    3.6614    8.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    6.7576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2048    8.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0852    7.9086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.4389    2.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0330   10.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3874    6.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3443    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2414   10.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5568    7.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  1  1  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> (358)
1739

>  <Formula> (358)
C37H40N2O6

>  <MolWeight> (358)
608.7233

>  <Cat> (358)
S3606

>  <Name> (358)
Fangchinoline

>  <Synonyms> (358)
N/A

>  <Target> (358)
HIV-1

>  <Form> (358)
free base

>  <CAS> (358)
33889-68-8

>  <URL> (358)
http://www.selleckchem.com/products/fangchinoline.html

$$$$
S3692 N-Ethylmaleimide.cdx
csChFnd80/10152113492D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4560    2.0987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325    2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    2.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    4.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    4.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    2.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    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
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (359)
1741

>  <Formula> (359)
C6H7NO2

>  <MolWeight> (359)
125.12528

>  <Cat> (359)
S3692

>  <Name> (359)
N-Ethylmaleimide (NEM)

>  <Synonyms> (359)
N/A

>  <Target> (359)
cysteine peptidases

>  <Form> (359)
free base

>  <CAS> (359)
128-53-0

>  <URL> (359)
http://www.selleckchem.com/products/n-ethylmaleimide-nem.html

$$$$
S3699 2,3-Butanedione-2-monoxime.cdx
csChFnd80/10152113492D

  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> (360)
1748

>  <Formula> (360)
C4H7NO2

>  <MolWeight> (360)
101.10388

>  <Cat> (360)
S3699

>  <Name> (360)
2,3-Butanedione-2-monoxime

>  <Synonyms> (360)
Diacetyl monoxime, Diacetylmonoxime

>  <Target> (360)
skeletal muscle myosin-II

>  <Form> (360)
free base

>  <CAS> (360)
57-71-6

>  <URL> (360)
http://www.selleckchem.com/products/2-3-butanedione-2-monoxime.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/10152113492D

 70 77  0  0  0  0  0  0  0  0999 V2000
   11.8879   14.3792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   15.0858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8879   13.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1895   13.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611   16.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   12.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3940   12.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2955   14.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   16.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   12.9846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2257   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879   17.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3875   17.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9012   10.9398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2257   12.2784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4433   11.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079   14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879   18.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5439   10.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5893    9.7498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0079   13.0128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2257   10.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1420   13.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8656    9.7498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9012    8.5975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9462    9.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994   12.3062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.5085    9.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5439    8.5975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6169    7.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5725   13.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994   13.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3548   12.2784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7981    7.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3548   10.9120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8661    8.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814   12.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4222    7.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    5.9295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0814   10.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6038    0.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3266    2.2843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9817    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    4.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611   13.5797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9405   11.5905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9202    9.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    8.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725    7.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091    6.6018    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 65  1  6  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
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  1  0  0  0
  8 12  1  0  0  0  0
 16  9  1  1  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  0  0  0  0
 14 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  1  0  0  0
 19 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  6  0  0  0
 23 29  1  0  0  0  0
 23 66  1  6  0  0  0
 24 30  1  0  0  0  0
 26 31  1  1  0  0  0
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 29 35  1  0  0  0  0
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 30 34  1  0  0  0  0
 31 37  1  0  0  0  0
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 34 67  1  6  0  0  0
 35 40  1  0  0  0  0
 41 37  1  1  0  0  0
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 40 42  1  0  0  0  0
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 41 46  1  0  0  0  0
 42 47  1  1  0  0  0
 45 48  1  0  0  0  0
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 46 50  1  6  0  0  0
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 39 68  1  6  0  0  0
 68 69  1  0  0  0  0
 52 70  1  0  0  0  0
M  END
>  <Mol_ID> (361)
1750

>  <Formula> (361)
C48H78O19

>  <MolWeight> (361)
959.12152

>  <Cat> (361)
S3616

>  <Name> (361)
Asiaticoside

>  <Synonyms> (361)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (361)
Others

>  <Form> (361)
free base

>  <CAS> (361)
16830-15-2

>  <URL> (361)
http://www.selleckchem.com/products/asiaticoside.html

$$$$
S3633 Pyrrolidinedithiocarbamate (ammonium).cdx
csChFnd80/10152113492D

  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
  2  6  2  0  0  0  0
  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> (362)
1752

>  <Formula> (362)
C5H12N2S2

>  <MolWeight> (362)
164.29218

>  <Cat> (362)
S3633

>  <Name> (362)
Pyrrolidinedithiocarbamate ammonium

>  <Synonyms> (362)
APDC, PDTC

>  <Target> (362)
NF-¦ÊB

>  <Form> (362)
ammonium salt

>  <CAS> (362)
5108-96-3

>  <URL> (362)
http://www.selleckchem.com/products/pyrrolidinedithiocarbamate-ammoniumammonium.html

$$$$
S3622 Diammonium Glycyrrhizinate.cdx
csChFnd80/10152113492D

 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
    9.7147    4.8745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
    6.0894    6.9818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8573    3.4637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.2148    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
 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
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 19  4  1  0  0  0  0
 33  4  1  0  0  0  0
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  5 10  1  0  0  0  0
 16  5  1  0  0  0  0
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 17  6  1  0  0  0  0
  6 27  1  6  0  0  0
  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> (363)
1753

>  <Formula> (363)
C42H68N2O16

>  <MolWeight> (363)
856.99312

>  <Cat> (363)
S3622

>  <Name> (363)
Diammonium Glycyrrhizinate

>  <Synonyms> (363)
N/A

>  <Target> (363)
Others

>  <Form> (363)
ammonium salt 

>  <CAS> (363)
79165-06-3

>  <URL> (363)
http://www.selleckchem.com/products/diammonium-glycyrrhizinate.html

$$$$
S3613 Scoparone.cdx
csChFnd80/10152113492D

 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> (364)
1755

>  <Formula> (364)
C11H10O4

>  <MolWeight> (364)
206.1947

>  <Cat> (364)
S3613

>  <Name> (364)
Scoparone

>  <Synonyms> (364)
6,7-dimethoxycoumarin, Aesculetin dimethyl ether, 6,7-Dimethylesculetin, Escoparone

>  <Target> (364)
Others

>  <Form> (364)
free base

>  <CAS> (364)
120-08-1

>  <URL> (364)
http://www.selleckchem.com/products/scoparone.html

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/10152113492D

 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> (365)
1756

>  <Formula> (365)
C15H18O2

>  <MolWeight> (365)
230.30222

>  <Cat> (365)
S3615

>  <Name> (365)
Dehydrocostus Lactone

>  <Synonyms> (365)
N/A

>  <Target> (365)
 IKK¦Â

>  <Form> (365)
free base

>  <CAS> (365)
477-43-0

>  <URL> (365)
http://www.selleckchem.com/products/dehydrocostus-lactone.html

$$$$
S3629 Syringic acid.cdx
csChFnd80/10152113492D

 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> (366)
1757

>  <Formula> (366)
C9H10O5

>  <MolWeight> (366)
198.1727

>  <Cat> (366)
S3629

>  <Name> (366)
Syringic acid

>  <Synonyms> (366)
3,5-dimethyl ether Gallic Acid, 3,5-dimethoxy-4-hydroxy Benzoic Acid, NSC 2129, SYRA

>  <Target> (366)
Others

>  <Form> (366)
free base

>  <CAS> (366)
530-57-4

>  <URL> (366)
http://www.selleckchem.com/products/syringic-acid.html

$$$$
S3630 Methyl Vanillate.cdx
csChFnd80/10152113492D

 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> (367)
1758

>  <Formula> (367)
C9H10O4

>  <MolWeight> (367)
182.1733

>  <Cat> (367)
S3630

>  <Name> (367)
Methyl Vanillate

>  <Synonyms> (367)
N/A

>  <Target> (367)
Wnt/¦Â-Catenin

>  <Form> (367)
free base

>  <CAS> (367)
3943-74-6

>  <URL> (367)
http://www.selleckchem.com/products/methyl-vanillate.html

$$$$
S3626 Sesamol.cdx
csChFnd80/10152113492D

 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> (368)
1763

>  <Formula> (368)
C7H6O3

>  <MolWeight> (368)
138.12074

>  <Cat> (368)
S3626

>  <Name> (368)
Sesamol

>  <Synonyms> (368)
1,3-Benzodioxol-5-ol, 3,4-Methylenedioxyphenol

>  <Target> (368)
Others

>  <Form> (368)
free base

>  <CAS> (368)
533-31-3

>  <URL> (368)
http://www.selleckchem.com/products/sesamol.html

$$$$
S3661 2-Methoxy-1,4-naphthoquinone.cdx
csChFnd80/10152113492D

 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> (369)
1773

>  <Formula> (369)
C11H8O3

>  <MolWeight> (369)
188.17942

>  <Cat> (369)
S3661

>  <Name> (369)
2-Methoxy-1,4-naphthoquinone

>  <Synonyms> (369)
N/A

>  <Target> (369)
PKC

>  <Form> (369)
free base

>  <CAS> (369)
2348-82-5

>  <URL> (369)
http://www.selleckchem.com/products/2-methoxy-1-4-naphthoquinone.html

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/10152113492D

  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> (370)
1774

>  <Formula> (370)
C3H5NO4

>  <MolWeight> (370)
119.0761

>  <Cat> (370)
S3652

>  <Name> (370)
3-Nitropropionic acid

>  <Synonyms> (370)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (370)
mitochondrial respiratory Complex II succin

>  <Form> (370)
free base

>  <CAS> (370)
504-88-1

>  <URL> (370)
http://www.selleckchem.com/products/3-nitropropionic-acid.html

$$$$
S3668 Thymopentin.cdx
csChFnd80/10152113492D

 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
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   12.1244    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   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
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   20.6114   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  2  4  1  1  0  0  0
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M  END
>  <Mol_ID> (371)
1775

>  <Formula> (371)
C30H49N9O9

>  <MolWeight> (371)
679.76496

>  <Cat> (371)
S3668

>  <Name> (371)
Thymopentin

>  <Synonyms> (371)
TP5

>  <Target> (371)
Immunology & Inflammation related

>  <Form> (371)
free base

>  <CAS> (371)
69558-55-0

>  <URL> (371)
http://www.selleckchem.com/products/thymopentin.html

$$$$
S3688 2,4-Diamino-6-hydroxypyrimidine.cdx
csChFnd80/10152113492D

  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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  2  5  1  0  0  0  0
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  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (372)
1784

>  <Formula> (372)
C4H6N4O

>  <MolWeight> (372)
126.11664

>  <Cat> (372)
S3688

>  <Name> (372)
2,4-Diamino-6-hydroxypyrimidine

>  <Synonyms> (372)
DAHP

>  <Target> (372)
GTP cyclohydrolase I

>  <Form> (372)
free base

>  <CAS> (372)
20610

>  <URL> (372)
http://www.selleckchem.com/products/2-4-diamino-6-hydroxypyrimidine.html

$$$$
S3714 Lifitegrast.cdx
csChFnd80/10152113492D

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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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   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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 10  5  1  0  0  0  0
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 15 13  1  1  0  0  0
 15 16  1  0  0  0  0
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 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
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M  END
>  <Mol_ID> (373)
1817

>  <Formula> (373)
C29H24Cl2N2O7S

>  <MolWeight> (373)
615.48106

>  <Cat> (373)
S3714

>  <Name> (373)
Lifitegrast

>  <Synonyms> (373)
SAR1118

>  <Target> (373)
Integrin

>  <Form> (373)
free base

>  <CAS> (373)
1025967-78-5

>  <URL> (373)
http://www.selleckchem.com/products/lifitegrast.html

$$$$
S3745 Balsalazide disodium.cdx
csChFnd80/10152113492D

 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
    2.4236    0.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    4.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    0.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    0.0749    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8548    4.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    4.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3855    6.3438    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 24 25  2  0  0  0  0
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M  END
>  <Mol_ID> (374)
1825

>  <Formula> (374)
C17H17N3Na2O8

>  <MolWeight> (374)
437.31172

>  <Cat> (374)
S3745

>  <Name> (374)
Balsalazide disodium

>  <Synonyms> (374)
N/A

>  <Target> (374)
Immunology & Inflammation related

>  <Form> (374)
disodium salt dihydrate

>  <CAS> (374)
150399-21-6

>  <URL> (374)
http://www.selleckchem.com/products/balsalazide-disodium.html

$$$$
S3679 Flavanone.cdx
csChFnd80/10152113492D

 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
    2.4285    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    4.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    4.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    2.8125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0004    2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
 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> (375)
1839

>  <Formula> (375)
C15H12O2

>  <MolWeight> (375)
224.25458

>  <Cat> (375)
S3679

>  <Name> (375)
Flavanone

>  <Synonyms> (375)
2,3-Dihydroflavone, 4-Flavanone, 2-Phenyl-4-chromanone, 2-Phenylchroman-4-one

>  <Target> (375)
Others

>  <Form> (375)
free base

>  <CAS> (375)
487-26-3

>  <URL> (375)
http://www.selleckchem.com/products/flavanone.html

$$$$
S3747 Levothyroxine sodium.cdx
csChFnd80/10152113492D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.6552    3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689    4.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    3.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780    1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393    3.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    2.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4780    0.0253    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1980    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2948    1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703    1.4059    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    3.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929    5.6020    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    1.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5015    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7203    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9384    2.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1500    1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9384    3.5064    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
  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
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  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 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
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 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
 20 22  1  6  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (376)
1844

>  <Formula> (376)
C15H10I4NNaO4

>  <MolWeight> (376)
798.85185

>  <Cat> (376)
S3747

>  <Name> (376)
Levothyroxine sodium

>  <Synonyms> (376)
L-T4 sodium, L-Thyroxine sodium, LT4 sodium

>  <Target> (376)
Thyroid hormone receptor

>  <Form> (376)
sodium salt

>  <CAS> (376)
20156

>  <URL> (376)
http://www.selleckchem.com/products/levothyroxine-sodium.html

$$$$
Colchicine.cdx
csChFnd80/10152113492D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.6958    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.5729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2363    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    4.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    5.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    5.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    5.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    7.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.8729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    2.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    0.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    4.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5371    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
  9 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  6 24  1  0  0  0  0
  5 25  1  0  0  0  0
  4 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
M  END
>  <Mol_ID> (377)
1851

>  <Formula> (377)
C22H25NO6

>  <MolWeight> (377)
399.437

>  <Cat> (377)
S2284

>  <Name> (377)
Colchicine

>  <Synonyms> (377)
Colchineos, Colchisol, Colcin

>  <Target> (377)
Microtubule Associated inhibitor 

>  <Form> (377)
free base

>  <CAS> (377)
64-86-8

>  <URL> (377)
http://www.selleckchem.com/products/colchicine.html

$$$$
S4759 p-Coumaric Acid.cdx
csChFnd80/10152113492D

 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
    2.1000    1.2124    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
    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> (378)
1857

>  <Formula> (378)
C9H8O3

>  <MolWeight> (378)
164.15802

>  <Cat> (378)
S4759

>  <Name> (378)
p-Coumaric Acid

>  <Synonyms> (378)
4-Hydroxycinnamic acid, P-Hydroxycinnamic acid, 4-Coumaric acid, Trans-p-Coumaric acid

>  <Target> (378)
Antifection

>  <Form> (378)
free base

>  <CAS> (378)
501-98-4

>  <URL> (378)
http://www.selleckchem.com/products/p-coumaric-acid.html

$$$$
S4758 Crocin.cdx
csChFnd80/10152113492D

 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
    9.6560   13.2848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289   11.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    8.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    6.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8525   12.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6632   14.6497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6210    7.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8404    4.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0012   13.3071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9249   15.3170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4484   15.3456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109    6.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0588   14.5693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2159   12.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9890   16.7155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    4.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3054   15.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2206   11.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    2.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    2.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4847    2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    0.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9095    2.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3344    2.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3298    4.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    2.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5399    5.0016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7281    4.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
   13.3537    7.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2046    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9898    6.2090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9644    8.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6276    4.1977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6520    2.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9344    4.9177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7881    2.1028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.1332    4.1248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.9298    6.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0536    2.7454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.7305    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (379)
1859

>  <Formula> (379)
C44H64O24

>  <MolWeight> (379)
976.96456

>  <Cat> (379)
S4758

>  <Name> (379)
Crocin

>  <Synonyms> (379)
Alpha-Crocin, Gardenia Yellow

>  <Target> (379)
Others

>  <Form> (379)
free base

>  <CAS> (379)
42553-65-1

>  <URL> (379)
http://www.selleckchem.com/products/crocin.html

$$$$
S3939 4'-Methoxyresveratrol.cdx
csChFnd80/10152113492D

 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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    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    5.6073    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  6  2  0  0  0  0
  2  3  2  0  0  0  0
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  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
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 16  9  1  0  0  0  0
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 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (380)
1862

>  <Formula> (380)
C15H14O3

>  <MolWeight> (380)
242.26986

>  <Cat> (380)
S3939

>  <Name> (380)
4'-Methoxyresveratrol

>  <Synonyms> (380)
N/A

>  <Target> (380)
Others

>  <Form> (380)
free base

>  <CAS> (380)
33626-08-3

>  <URL> (380)
http://www.selleckchem.com/products/4-methoxyresveratrol.html

$$$$
S3940 3'-Hydroxypterostilbene.cdx
csChFnd80/10152113492D

 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
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    2.4228    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1149    7.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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 10 11  2  0  0  0  0
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 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> (381)
1863

>  <Formula> (381)
C16H16O4

>  <MolWeight> (381)
272.29584

>  <Cat> (381)
S3940

>  <Name> (381)
3'-Hydroxypterostilbene

>  <Synonyms> (381)
3'-HPT

>  <Target> (381)
Others

>  <Form> (381)
free base

>  <CAS> (381)
475231-21-1

>  <URL> (381)
http://www.selleckchem.com/products/3-hydroxypterostilbene.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/10152113492D

 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
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    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
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    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
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
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  4 10  1  0  0  0  0
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 11 13  1  1  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
 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> (382)
1864

>  <Formula> (382)
C15H12O4

>  <MolWeight> (382)
256.25338

>  <Cat> (382)
S3941

>  <Name> (382)
Pinocembrin

>  <Synonyms> (382)
Pinocembrin

>  <Target> (382)
Antifection

>  <Form> (382)
free base

>  <CAS> (382)
480-39-7

>  <URL> (382)
http://www.selleckchem.com/products/pinocembrin.html

$$$$
S3942 Cardamonin.cdx
csChFnd80/10152113492D

 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
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 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> (383)
1865

>  <Formula> (383)
C16H14O4

>  <MolWeight> (383)
270.27996

>  <Cat> (383)
S3867

>  <Name> (383)
Cardamoni

>  <Synonyms> (383)
Alpinetin chalcone, cardamomin

>  <Target> (383)
NF-¦ÊB,Calcium Channel

>  <Form> (383)
free base

>  <CAS> (383)
 19309-14-9

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/10152113492D

 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
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   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
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 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> (384)
1868

>  <Formula> (384)
C18H22O4

>  <MolWeight> (384)
302.36488

>  <Cat> (384)
S3984

>  <Name> (384)
Nordihydroguaiaretic acid

>  <Synonyms> (384)
N/A

>  <Target> (384)
lipoxygenase

>  <Form> (384)
free base

>  <CAS> (384)
500-38-9

>  <URL> (384)
http://www.selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
S3956 Tetramethylpyrazine.cdx
csChFnd80/10152113492D

 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> (385)
1870

>  <Formula> (385)
C8H12N2

>  <MolWeight> (385)
136.19428

>  <Cat> (385)
S3956

>  <Name> (385)
Tetramethylpyrazine

>  <Synonyms> (385)
ligustrazine

>  <Target> (385)
PDE

>  <Form> (385)
free base

>  <CAS> (385)
1124-11-4

>  <URL> (385)
http://www.selleckchem.com/products/tetramethylpyrazine.html

$$$$
S3839 1-Deoxynojirimycin.cdx
csChFnd80/10152113492D

 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> (386)
1873

>  <Formula> (386)
C6H13NO4

>  <MolWeight> (386)
163.17172

>  <Cat> (386)
S3839

>  <Name> (386)
1-Deoxynojirimycin

>  <Synonyms> (386)
duvoglustat, moranolin

>  <Target> (386)
¦Á-glucosidase

>  <Form> (386)
free base

>  <CAS> (386)
19130-96-2

>  <URL> (386)
http://www.selleckchem.com/products/1-deoxynojirimycin.html

$$$$
S3819 Decursinol angelate.cdx
csChFnd80/10152113492D

 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> (387)
1877

>  <Formula> (387)
C19H20O5

>  <MolWeight> (387)
328.3591

>  <Cat> (387)
S3819

>  <Name> (387)
Decursinol angelate

>  <Synonyms> (387)
N/A

>  <Target> (387)
PKC

>  <Form> (387)
free base

>  <CAS> (387)
130848-06-5

>  <URL> (387)
http://www.selleckchem.com/products/decursinol-angelate.html

$$$$
S3822 Schisandrin A.cdx
csChFnd80/10152113492D

 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> (388)
1879

>  <Formula> (388)
C24H32O6

>  <MolWeight> (388)
416.50728

>  <Cat> (388)
S3822

>  <Name> (388)
Schisandrin A

>  <Synonyms> (388)
Deoxyschizandrin, Wuweizisu A

>  <Target> (388)
AdipoR2

>  <Form> (388)
free base

>  <CAS> (388)
61281-38-7

>  <URL> (388)
http://www.selleckchem.com/products/schisandrin-a.html

$$$$
S3824 Quercitrin.cdx
csChFnd80/10152113492D

 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> (389)
1881

>  <Formula> (389)
C21H20O11

>  <MolWeight> (389)
448.3769

>  <Cat> (389)
S3824

>  <Name> (389)
Quercitrin

>  <Synonyms> (389)
3-rhamnosyl quercetin, Sophoretin, Meletin, Xanthaurine

>  <Target> (389)
Others

>  <Form> (389)
free base

>  <CAS> (389)
522-12-3

>  <URL> (389)
http://www.selleckchem.com/products/quercitrin.html

$$$$
S3826 Hydroxytyrosol.cdx
csChFnd80/10152113492D

 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> (390)
1883

>  <Formula> (390)
C8H10O3

>  <MolWeight> (390)
154.1632

>  <Cat> (390)
S3826

>  <Name> (390)
Hydroxytyrosol

>  <Synonyms> (390)
3-Hydroxytyrosol; 3,4-dihydroxyphenylethanol; Dihydroxyphenylethanol

>  <Target> (390)
Others

>  <Form> (390)
free base

>  <CAS> (390)
10597-60-1

>  <URL> (390)
http://www.selleckchem.com/products/hydroxytyrosol.html

$$$$
S3827 Royal jelly acid.cdx
csChFnd80/10152113492D

 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> (391)
1884

>  <Formula> (391)
C10H18O3

>  <MolWeight> (391)
186.24812

>  <Cat> (391)
S3827

>  <Name> (391)
Royal jelly acid

>  <Synonyms> (391)
10-Hydroxy-trans-2-decenoic acid, 10H2DA|

>  <Target> (391)
Others

>  <Form> (391)
free base

>  <CAS> (391)
14113-05-4

>  <URL> (391)
http://www.selleckchem.com/products/royal-jelly-acid.html

$$$$
S3833 Amentoflavone.cdx
csChFnd80/10152113492D

 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
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 25 32  2  0  0  0  0
 32 33  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 34 40  2  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <Mol_ID> (392)
1887

>  <Formula> (392)
C30H18O10

>  <MolWeight> (392)
538.45792

>  <Cat> (392)
S3833

>  <Name> (392)
Amentoflavone

>  <Synonyms> (392)
Didemethyl Ginkgetin

>  <Target> (392)
Others

>  <Form> (392)
free base

>  <CAS> (392)
1617-53-4

>  <URL> (392)
http://www.selleckchem.com/products/amentoflavone.html

$$$$
S3834 Astaxanthin.cdx
csChFnd80/10152113492D

 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
    3.6373    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4156    0.0000 C   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
    2.4249    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8156    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
    1.2124    1.3156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   23.0363    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    5.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1948    6.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2949    4.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   30.3109    5.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  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
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 15 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 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
 25 27  1  0  0  0  0
 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> (393)
1888

>  <Formula> (393)
C40H52O4

>  <MolWeight> (393)
596.83848

>  <Cat> (393)
S3834

>  <Name> (393)
Astaxanthin

>  <Synonyms> (393)
¦Â-Carotene-4,4'-dione, trans-Astaxanthin

>  <Target> (393)
Others

>  <Form> (393)
free base

>  <CAS> (393)
472-61-7

>  <URL> (393)
http://www.selleckchem.com/products/astaxanthin.html

$$$$
S3836 6-Gingerol.cdx
csChFnd80/10152113492D

 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> (394)
1890

>  <Formula> (394)
C17H26O4

>  <MolWeight> (394)
294.38594

>  <Cat> (394)
S3836

>  <Name> (394)
6-Gingerol

>  <Synonyms> (394)
CI-1011

>  <Target> (394)
CYP2C9,ACAT,CYP1A2,CYP2C19

>  <Form> (394)
free base

>  <CAS> (394)
23513-14-6

>  <URL> (394)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
S3838 Carnosic acid.cdx
csChFnd80/10152113492D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0439    4.2039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8345    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    3.4901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0439    5.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389    5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712    4.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    6.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6712    6.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064    4.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    6.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    4.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    4.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117    2.7724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (395)
1891

>  <Formula> (395)
C20H28O4

>  <MolWeight> (395)
332.43392

>  <Cat> (395)
S3838

>  <Name> (395)
Carnosic acid

>  <Synonyms> (395)
salvin

>  <Target> (395)
Others

>  <Form> (395)
free base

>  <CAS> (395)
639426

>  <URL> (395)
http://www.selleckchem.com/products/carnosic-acid.html

$$$$
S3840 Baohuoside I.cdx
csChFnd80/10152113492D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
  3 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 29 34  1  1  0  0  0
 32 35  1  1  0  0  0
 30 36  1  1  0  0  0
 31 37  1  6  0  0  0
M  END
>  <Mol_ID> (396)
1892

>  <Formula> (396)
C27H30O10

>  <MolWeight> (396)
514.5211

>  <Cat> (396)
S3840

>  <Name> (396)
Baohuoside I

>  <Synonyms> (396)
Icariside II

>  <Target> (396)
ROS

>  <CAS> (396)
113558-15-9

>  <URL> (396)
http://www.selleckchem.com/products/baohuoside-i.html

$$$$
S3841 Eleutheroside B.cdx
csChFnd80/10152113492D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0606    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4855    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.1062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6979    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    4.9065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2159    2.8033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    0.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9104    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4221    6.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1228    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    7.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3352    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  6  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  6  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (397)
1893

>  <Formula> (397)
C17H24O9

>  <MolWeight> (397)
372.36706

>  <Cat> (397)
S3841

>  <Name> (397)
Eleutheroside B

>  <Synonyms> (397)
syringin, Syringoside, Lilacin

>  <Target> (397)
Others

>  <Form> (397)
free base

>  <CAS> (397)
118-34-3

>  <URL> (397)
http://www.selleckchem.com/products/eleutheroside-b.html

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/10152113492D

 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> (398)
1894

>  <Formula> (398)
C21H20O12

>  <MolWeight> (398)
464.3763

>  <Cat> (398)
S3842

>  <Name> (398)
Isoquercitrin

>  <Synonyms> (398)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (398)
Wnt/¦Â-catenin

>  <Form> (398)
free base

>  <CAS> (398)
482-35-9

>  <URL> (398)
http://www.selleckchem.com/products/isoquercitrin.html

$$$$
S3957 Gamma-Oryzanol.cdx
csChFnd80/10152113492D

 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
  8 15  1  0  0  0  0
  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
 24 26  1  0  0  0  0
 24 27  1  6  0  0  0
 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> (399)
1895

>  <Formula> (399)
C40H58O4

>  <MolWeight> (399)
602.88612

>  <Cat> (399)
S3957

>  <Name> (399)
Gamma-Oryzanol

>  <Synonyms> (399)
N/A

>  <Target> (399)
Others

>  <Form> (399)
free base

>  <CAS> (399)
11042-64-1

>  <URL> (399)
http://www.selleckchem.com/products/gamma-oryzanol.html

$$$$
S3771 Stachydrine.cdx
csChFnd80/10152113492D

 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> (400)
1900

>  <Formula> (400)
C7H13NO2

>  <MolWeight> (400)
143.18362

>  <Cat> (400)
S3771

>  <Name> (400)
Stachydrine

>  <Synonyms> (400)
	Proline betaine, L-stachydrine, Methyl hygrate betaine

>  <Target> (400)
Others

>  <Form> (400)
inner salt

>  <CAS> (400)
471-87-4

>  <URL> (400)
http://www.selleckchem.com/products/stachydrine.html

$$$$
S3773 Tyrosol.cdx
csChFnd80/10152113492D

 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> (401)
1901

>  <Formula> (401)
C8H10O2

>  <MolWeight> (401)
138.1638

>  <Cat> (401)
S3773

>  <Name> (401)
Tyrosol

>  <Synonyms> (401)
4-Hydroxyphenylethanol, 4-Hydroxyphenethyl alcohol, 2-(4-Hydroxyphenyl)ethanol

>  <Target> (401)
Others

>  <Form> (401)
free base

>  <CAS> (401)
501-94-0

>  <URL> (401)
http://www.selleckchem.com/products/tyrosol.html

$$$$
S3774 Dehydroandrographolide Succinate Potasium Salt.cdx
csChFnd80/10152113492D

 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> (402)
1902

>  <Formula> (402)
C28H35KO10

>  <MolWeight> (402)
570.6698

>  <Cat> (402)
S3774

>  <Name> (402)
Dehydroandrographolide Succinate Potasium Sa

>  <Synonyms> (402)
N/A

>  <Target> (402)
Immunology & Inflammation

>  <Form> (402)
potassium salt

>  <CAS> (402)
76958-99-1

>  <URL> (402)
http://www.selleckchem.com/products/dehydroandrographolide-succinate-potasium-salt.html

$$$$
S3775 Ligustrazine hydrochloride.cdx
csChFnd80/10152113492D

 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> (403)
1903

>  <Formula> (403)
C8H13ClN2

>  <MolWeight> (403)
172.65522

>  <Cat> (403)
S3775

>  <Name> (403)
Ligustrazine hydrochloride

>  <Synonyms> (403)
Tetramethylpyrazine HCl, Tetrapyrazine HCl

>  <Target> (403)
Immunology & Inflammation

>  <Form> (403)
hydrochloride

>  <CAS> (403)
76494-51-4

>  <URL> (403)
http://www.selleckchem.com/products/ligustrazine-hydrochloride.html

$$$$
S3759 Norcantharidin.cdx
csChFnd80/10152113492D

 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> (404)
1905

>  <Formula> (404)
C8H8O4

>  <MolWeight> (404)
168.14672

>  <Cat> (404)
S3759

>  <Name> (404)
Norcantharidin

>  <Synonyms> (404)
Endothall anhydride

>  <Target> (404)
c-Met,EGFR

>  <Form> (404)
free base

>  <CAS> (404)
29745-04-8

>  <URL> (404)
http://www.selleckchem.com/products/norcantharidin.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/10152113492D

 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> (405)
1907

>  <Formula> (405)
C19H24ClNO4

>  <MolWeight> (405)
365.85116

>  <Cat> (405)
S3758

>  <Name> (405)
Sinomenine hydrochloride

>  <Synonyms> (405)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (405)
Immunology & Inflammation

>  <Form> (405)
hydrochloride

>  <CAS> (405)
6080-33-7

>  <URL> (405)
http://www.selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3760 Stachydrine hydrochloride.cdx
csChFnd80/10152113492D

 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> (406)
1908

>  <Formula> (406)
C7H14ClNO2

>  <MolWeight> (406)
179.64456

>  <Cat> (406)
S3760

>  <Name> (406)
Stachydrine hydrochloride

>  <Synonyms> (406)
N/A

>  <Target> (406)
Others

>  <Form> (406)
chloride

>  <CAS> (406)
4136-37-2

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

$$$$
S3764 Isoferulic Acid.cdx
csChFnd80/10152113492D

 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> (407)
1909

>  <Formula> (407)
C10H10O4

>  <MolWeight> (407)
194.184

>  <Cat> (407)
S3764

>  <Name> (407)
Isoferulic Acid

>  <Synonyms> (407)
Hesperetic acid, Hesperetate, Isoferulate

>  <Target> (407)
Others

>  <Form> (407)
free base

>  <CAS> (407)
537-73-5

>  <URL> (407)
http://www.selleckchem.com/products/isoferulic-acid.html

$$$$
S3777 Gentiopicroside.cdx
csChFnd80/10152113492D

 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> (408)
1910

>  <Formula> (408)
C16H20O9

>  <MolWeight> (408)
356.3246

>  <Cat> (408)
S3777

>  <Name> (408)
Gentiopicroside

>  <Synonyms> (408)
Gentiopicrin

>  <Target> (408)
CYP2A6,CYP2E1

>  <Form> (408)
free base

>  <CAS> (408)
20831-76-9

>  <URL> (408)
http://www.selleckchem.com/products/gentiopicroside.html

$$$$
S3783 Echinacoside.cdx
csChFnd80/10152113492D

 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
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 25 32  1  0  0  0  0
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 26 34  1  6  0  0  0
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 29 38  1  6  0  0  0
 32 39  1  0  0  0  0
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 37 44  2  0  0  0  0
 37 45  1  0  0  0  0
 39 46  1  6  0  0  0
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 45 51  2  0  0  0  0
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 51 53  1  0  0  0  0
 53 55  1  0  0  0  0
M  END
>  <Mol_ID> (409)
1912

>  <Formula> (409)
C35H46O20

>  <MolWeight> (409)
786.72774

>  <Cat> (409)
S3783

>  <Name> (409)
Echinacoside

>  <Synonyms> (409)
N/A

>  <Target> (409)
Others

>  <Form> (409)
free base

>  <CAS> (409)
82854-37-3

>  <URL> (409)
http://www.selleckchem.com/products/echinacoside.html

$$$$
S3784 Obacunone.cdx
csChFnd80/10152113492D

 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
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    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
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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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  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
  3  8  1  0  0  0  0
  3  5  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  6  0  0  0
  7 14  1  0  0  0  0
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  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
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  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
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 12 32  1  1  0  0  0
 19 33  1  6  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
>  <Mol_ID> (410)
1913

>  <Formula> (410)
C26H30O7

>  <MolWeight> (410)
454.5122

>  <Cat> (410)
S3784

>  <Name> (410)
Obacunone

>  <Synonyms> (410)
N/A

>  <Target> (410)
Nrf2,Aromatase

>  <Form> (410)
free base

>  <CAS> (410)
751-03-1

>  <URL> (410)
http://www.selleckchem.com/products/obacunone.html

$$$$
S3787 Picroside I.cdx
csChFnd80/10152113492D

 38 42  0  0  0  0  0  0  0  0999 V2000
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   14.5571    6.2863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.5998    4.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8844    8.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5571    7.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3438    5.5857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3143    9.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    8.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3438    4.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1261    6.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1468    7.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1282    3.4866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9238    4.1820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1282    2.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  4  1  6  0  0  0
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  3 25  1  6  0  0  0
  6  9  1  6  0  0  0
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  7 10  1  0  0  0  0
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  8 11  1  6  0  0  0
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 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  6  0  0  0
 17 20  1  0  0  0  0
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 18 22  1  1  0  0  0
 18 20  1  0  0  0  0
 20 23  1  6  0  0  0
 21 24  1  0  0  0  0
  5 27  1  0  0  0  0
 14 28  1  6  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
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M  END
>  <Mol_ID> (411)
1915

>  <Formula> (411)
C24H28O11

>  <MolWeight> (411)
492.47252

>  <Cat> (411)
S3787

>  <Name> (411)
Picroside I

>  <Synonyms> (411)
6'-Cinnamoylcatalpol

>  <Target> (411)
Antifection

>  <Form> (411)
free base

>  <CAS> (411)
27409-30-9

>  <URL> (411)
http://www.selleckchem.com/products/picroside-i.html

$$$$
S3780 Secoisolariciresinol diglucoside.cdx
csChFnd80/10152113492D

 48 51  0  0  0  0  0  0  0  0999 V2000
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 42 47  1  6  0  0  0
 43 48  1  0  0  0  0
M  END
>  <Mol_ID> (412)
1916

>  <Formula> (412)
C32H46O16

>  <MolWeight> (412)
686.69804

>  <Cat> (412)
S3780

>  <Name> (412)
Secoisolariciresinol diglucoside

>  <Synonyms> (412)
N/A

>  <Target> (412)
Others

>  <Form> (412)
free base

>  <CAS> (412)
148244-82-0

>  <URL> (412)
http://www.selleckchem.com/products/secoisolariciresinol-diglucoside.html

$$$$
S3932 Astilbin.cdx
csChFnd80/10152113492D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0942    6.3287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0942    4.9251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3308    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6732    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0145    9.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9411    2.0792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7108    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1424    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355    1.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295   10.5515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
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  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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 12  6  1  6  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
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 14 32  1  0  0  0  0
M  END
>  <Mol_ID> (413)
1922

>  <Formula> (413)
C21H22O11

>  <MolWeight> (413)
450.39278

>  <Cat> (413)
S3932

>  <Name> (413)
Astilbin

>  <Synonyms> (413)
Isoastilbin, Neoastilbin, Neoisoastilbin, Taxifolin 3-O-rhamnoside, Taxifolin 3-rhamnoside

>  <Target> (413)
Immunology & Inflammation related

>  <Form> (413)
free base

>  <CAS> (413)
29838-67-3

>  <URL> (413)
http://www.selleckchem.com/products/astilbin.html

$$$$
S3933 10-deacetyl-paclitaxel,10-DAT.cdx
csChFnd80/10152113492D

 61 67  0  0  0  0  0  0  0  0999 V2000
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   15.7876    6.5983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.3480    4.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1807    6.7916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
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  7 15  1  1  0  0  0
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 10 16  1  0  0  0  0
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M  END
>  <Mol_ID> (414)
1923

>  <Formula> (414)
C45H49NO13

>  <MolWeight> (414)
811.86946

>  <Cat> (414)
S3933

>  <Name> (414)
10-deacetyl-paclitaxel

>  <Synonyms> (414)
10-DAT, Deacetyl Paclitaxel

>  <Target> (414)
Others

>  <Form> (414)
free base

>  <CAS> (414)
78432-77-6

>  <URL> (414)
http://www.selleckchem.com/products/10-deacetyl-paclitaxel.html

$$$$
S3755 Betaine.cdx
csChFnd80/10152113492D

  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
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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  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> (415)
1925

>  <Formula> (415)
C5H11NO2

>  <MolWeight> (415)
117.14634

>  <Cat> (415)
S3755

>  <Name> (415)
Betaine

>  <Synonyms> (415)
trimethylglycine, glycine betaine, lycine, oxyneurine

>  <Target> (415)
Others

>  <Form> (415)
inner salt

>  <CAS> (415)
107-43-7

>  <URL> (415)
http://www.selleckchem.com/products/betaine.html

$$$$
S3837 Echinocystic acid.cdx
csChFnd80/10152113492D

 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
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    4.9846    2.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969    0.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7680    2.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0998    4.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 31  1  1  0  0  0
  3  8  1  0  0  0  0
  3 34  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  6  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 37  1  1  0  0  0
 17 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  6  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 33  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 35  1  0  0  0  0
 27 36  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
>  <Mol_ID> (416)
1927

>  <Formula> (416)
C30H48O4

>  <MolWeight> (416)
472.69972

>  <Cat> (416)
S3837

>  <Name> (416)
Echinocystic acid

>  <Synonyms> (416)
N/A

>  <Target> (416)
Immunology & Inflammation

>  <Form> (416)
free base

>  <CAS> (416)
510-30-5

>  <URL> (416)
http://www.selleckchem.com/products/echinocystic-acid.html

$$$$
S3848 Hydroxytyrosol Acetate.cdx
csChFnd80/10152113492D

 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
    9.6992    2.7999    0.0000 O   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    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
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    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
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (417)
1930

>  <Formula> (417)
C10H12O4

>  <MolWeight> (417)
196.19988

>  <Cat> (417)
S3848

>  <Name> (417)
Hydroxytyrosol Acetate

>  <Synonyms> (417)
HTy-Ac

>  <Target> (417)
Others

>  <Form> (417)
free base

>  <CAS> (417)
69039-02-7

>  <URL> (417)
http://www.selleckchem.com/products/hydroxytyrosol-acetate.html

$$$$
S3811 Ginsenoside Re.cdx
csChFnd80/10152113492D

 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
    3.6415    2.0994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8543    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4280    4.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    1.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2756    8.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    7.7006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0642    6.3006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2770    5.6013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4891    6.3019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4884    7.7019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7004    8.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132    7.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7019    5.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    4.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   13.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114   12.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   10.9181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   10.9194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497   10.2200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0618   10.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   12.3206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2732   13.0213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6049   12.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4272   13.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6037   14.8546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2724   14.4213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0597   15.1206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8476   14.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   13.0200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6362   12.3194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2948   16.7403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7226   18.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3322   18.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7599   19.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695   19.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973   20.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6718   16.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0868   14.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5678   15.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9448   16.1469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8408   15.0742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3598   13.7619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9829   13.5223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5019   12.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3979   11.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2559   12.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2178   15.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4257   17.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513   18.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355   13.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253    9.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589   16.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181   15.8137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9946   17.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4200   11.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   11.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.6192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   13.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556   15.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    9.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    4.9000    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
  1  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  1  0  0  0
  5  9  1  6  0  0  0
  6 10  1  1  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
 18 19  1  0  0  0  0
 17 18  1  6  0  0  0
 16 20  1  1  0  0  0
 15 21  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 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 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 27 39  1  0  0  0  0
 23 39  1  0  0  0  0
 40 41  1  0  0  0  0
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 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
 53 54  1  0  0  0  0
 52 53  1  1  0  0  0
 51 55  1  6  0  0  0
 50 56  1  1  0  0  0
 49 57  1  6  0  0  0
 48 46  1  1  0  0  0
 40 46  1  0  0  0  0
 44 58  1  0  0  0  0
 34 40  1  0  0  0  0
 39 59  1  1  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 36 62  1  1  0  0  0
 25 63  1  1  0  0  0
 28 22  1  6  0  0  0
 13 22  1  0  0  0  0
 14 11  1  1  0  0  0
  2 11  1  0  0  0  0
 35 64  1  1  0  0  0
 40 65  1  1  0  0  0
 31 66  1  6  0  0  0
 38 67  1  6  0  0  0
 27 68  1  6  0  0  0
 30 69  1  1  0  0  0
 34 70  1  6  0  0  0
 13 71  1  1  0  0  0
  2 72  1  1  0  0  0
M  END
>  <Mol_ID> (418)
1937

>  <Formula> (418)
C48H82O18

>  <MolWeight> (418)
947.15388

>  <Cat> (418)
S3811

>  <Name> (418)
Ginsenoside Re

>  <Synonyms> (418)
 Panaxoside Re, Sanchinoside Re, Chikusetsusaponin Ivc

>  <Target> (418)
Others

>  <Form> (418)
free base

>  <CAS> (418)
52286-59-6

>  <URL> (418)
http://www.selleckchem.com/products/ginsenoside-re.html

$$$$
S3885 Pyrogallol.cdx
csChFnd80/10152113492D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4213    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (419)
1939

>  <Formula> (419)
C6H6O3

>  <MolWeight> (419)
126.11004

>  <Cat> (419)
S3885

>  <Name> (419)
Pyrogallol

>  <Synonyms> (419)
1,2,3-trihydroxybenzene

>  <Target> (419)
ROS

>  <Form> (419)
free base

>  <CAS> (419)
87-66-1

>  <URL> (419)
http://www.selleckchem.com/products/pyrogallol.html

$$$$
S3892 Isopsoralen.cdx
csChFnd80/10152113492D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.6531    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    1.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5616    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (420)
1945

>  <Formula> (420)
C11H6O3

>  <MolWeight> (420)
186.16354

>  <Cat> (420)
S3892

>  <Name> (420)
Isopsoralen

>  <Synonyms> (420)
angelicin

>  <Target> (420)
Immunology & Inflammation related

>  <Form> (420)
free base

>  <CAS> (420)
523-50-2

>  <URL> (420)
http://www.selleckchem.com/products/isopsoralen.html

$$$$
S3874 Curcumenol.cdx
csChFnd80/10152113492D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.7647    2.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7647    4.3230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4640    4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963    2.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6968    5.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    4.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    3.6623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3070    2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    3.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    6.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    3.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647    5.5655    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  6  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
  2 18  1  1  0  0  0
  8  3  1  6  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
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (421)
1947

>  <Formula> (421)
C15H22O2

>  <MolWeight> (421)
234.33398

>  <Cat> (421)
S3874

>  <Name> (421)
Curcumenol

>  <Synonyms> (421)
N/A

>  <Target> (421)
NF-¦ÊB

>  <Form> (421)
free base

>  <CAS> (421)
19431-84-6

>  <URL> (421)
http://www.selleckchem.com/products/curcumenol.html

$$$$
S3877 Lysionotin.cdx
csChFnd80/10152113492D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    6.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4862    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4852    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6976    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9100    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9109    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (422)
1949

>  <Formula> (422)
C18H16O7

>  <MolWeight> (422)
344.31544

>  <Cat> (422)
S3877

>  <Name> (422)
Lysionotin

>  <Synonyms> (422)
N/A

>  <Target> (422)
Immunology & Inflammation related

>  <Form> (422)
free base

>  <CAS> (422)
152743-19-6

>  <URL> (422)
http://www.selleckchem.com/products/lysionotin.html

$$$$
S3881 Scopoletin.cdx
csChFnd80/10152113492D

 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> (423)
1951

>  <Formula> (423)
C10H8O4

>  <MolWeight> (423)
192.16812

>  <Cat> (423)
S3881

>  <Name> (423)
Scopoletin

>  <Synonyms> (423)
Esculetin 6-methyl ether, Gelseminic acid, 6-Methylesculetin, Chrysatropic acid

>  <Target> (423)
Immunology & Inflammation related

>  <Form> (423)
free base

>  <CAS> (423)
92-61-5

>  <URL> (423)
http://www.selleckchem.com/products/scopoletin.html

$$$$
S3884 Jatrorrhizine.cdx
csChFnd80/10152113492D

 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> (424)
1953

>  <Formula> (424)
C20H20NO4+

>  <MolWeight> (424)
338.3771

>  <Cat> (424)
S3884

>  <Name> (424)
Jatrorrhizine

>  <Synonyms> (424)
neprotin, Yatrorizine

>  <Target> (424)
AChE

>  <Form> (424)
free base

>  <CAS> (424)
3621-38-3

>  <URL> (424)
http://www.selleckchem.com/products/jatrorrhizine.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/10152113492D

 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> (425)
1957

>  <Formula> (425)
C24H26O6

>  <MolWeight> (425)
410.45964

>  <Cat> (425)
S3804

>  <Name> (425)
Alpha-Mangostin

>  <Synonyms> (425)
N/A

>  <Target> (425)
Others

>  <Form> (425)
free base

>  <CAS> (425)
1551491

>  <URL> (425)
http://www.selleckchem.com/products/alpha-mangostin.html

$$$$
S3808 Mangiferin.cdx
csChFnd80/10152113492D

 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> (426)
1959

>  <Formula> (426)
C19H18O11

>  <MolWeight> (426)
422.33962

>  <Cat> (426)
S3808

>  <Name> (426)
Mangiferin

>  <Synonyms> (426)
Alpizarin, Chinomin, Hedysarid

>  <Target> (426)
Others

>  <Form> (426)
free base

>  <CAS> (426)
4773-96-0

>  <URL> (426)
http://www.selleckchem.com/products/mangiferin.html

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/10152113492D

 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
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    9.7465    4.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  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
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  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> (427)
1965

>  <Formula> (427)
C41H68O14

>  <MolWeight> (427)
784.97022

>  <Cat> (427)
S3901

>  <Name> (427)
Astragaloside IV

>  <Synonyms> (427)
AST-IV, AS-IV

>  <Target> (427)
Others

>  <Form> (427)
free base

>  <CAS> (427)
84687-43-4

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

$$$$
S3778 Patchouli alcohol.cdx
csChFnd80/10152113492D

 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
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 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> (428)
1966

>  <Formula> (428)
C15H26O

>  <MolWeight> (428)
222.36634

>  <Cat> (428)
S3778

>  <Name> (428)
Patchouli alcohol

>  <Synonyms> (428)
(-)-Patchouli Alcohol, Patchoulol, Patchouli camphor

>  <Target> (428)
Immunology & Inflammation related

>  <Form> (428)
free base

>  <CAS> (428)
5986-55-0

>  <URL> (428)
http://www.selleckchem.com/products/patchouli-alcohol.html

$$$$
S3781 Ginkgolide C.cdx
csChFnd80/10152113492D

 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
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    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
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   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
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 10  9  1  0  0  0  0
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 14 10  1  0  0  0  0
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 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> (429)
1967

>  <Formula> (429)
C20H24O11

>  <MolWeight> (429)
440.39796

>  <Cat> (429)
S3781

>  <Name> (429)
Ginkgolide C

>  <Synonyms> (429)
BN-52022

>  <Target> (429)
Others

>  <Form> (429)
free base

>  <CAS> (429)
15291-76-6

>  <URL> (429)
http://www.selleckchem.com/products/ginkgolide-c.html

$$$$
S3790 Methyl gallate.cdx
csChFnd80/10152113492D

 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> (430)
1969

>  <Formula> (430)
C8H8O5

>  <MolWeight> (430)
184.14612

>  <Cat> (430)
S3790

>  <Name> (430)
Methyl gallate

>  <Synonyms> (430)
Methylgallate, Gallic acid methyl ester, Gallicin

>  <Target> (430)
Immunology & Inflammation related

>  <Form> (430)
free base

>  <CAS> (430)
99-24-1

>  <URL> (430)
http://www.selleckchem.com/products/methyl-gallate.html

$$$$
S3794 Palmitic acid.cdx
csChFnd80/10152113492D

 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> (431)
1971

>  <Formula> (431)
C16H32O2

>  <MolWeight> (431)
256.42408

>  <Cat> (431)
S3794

>  <Name> (431)
Palmitic acid

>  <Synonyms> (431)
hexadecanoic acid, Cetylic acid

>  <Target> (431)
Others

>  <Form> (431)
free base

>  <CAS> (431)
21096

>  <URL> (431)
http://www.selleckchem.com/products/palmitic-acid.html

$$$$
S3799 Gentisic acid.cdx
csChFnd80/10152113492D

 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> (432)
1975

>  <Formula> (432)
C7H6O4

>  <MolWeight> (432)
154.12014

>  <Cat> (432)
S3799

>  <Name> (432)
Gentisic acid

>  <Synonyms> (432)
 DHB; 2,5-dihydroxybenzoic acid; 5-Hydroxysalicylic acid; Gentianic acid; Carboxyhydroquinone

>  <Target> (432)
Immunology & Inflammation related

>  <Form> (432)
free base

>  <CAS> (432)
490-79-9

>  <URL> (432)
http://www.selleckchem.com/products/gentisic-acid.html

$$$$
S3931 Ginsenoside Rd.cdx
csChFnd80/10152113492D

 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> (433)
1978

>  <Formula> (433)
C48H82O18

>  <MolWeight> (433)
947.15388

>  <Cat> (433)
S3931

>  <Name> (433)
Ginsenoside Rd

>  <Synonyms> (433)
Panaxoside Rd, Sanchinoside Rd

>  <Target> (433)
Others

>  <Form> (433)
free base

>  <CAS> (433)
52705-93-8

>  <URL> (433)
http://www.selleckchem.com/products/ginsenoside-rd.html

$$$$
S3765 Picroside II.cdx
csChFnd80/10152113492D

 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
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M  END
>  <Mol_ID> (434)
1979

>  <Formula> (434)
C23H28O13

>  <MolWeight> (434)
512.46062

>  <Cat> (434)
S3765

>  <Name> (434)
Picroside II

>  <Synonyms> (434)
6-Vanilloylcatalpol, Vanilloyl catalpol

>  <Target> (434)
Immunology & Inflammation related

>  <Form> (434)
free base

>  <CAS> (434)
39012-20-9

>  <URL> (434)
http://www.selleckchem.com/products/picroside-ii.html

$$$$
S3926 Forsythin.cdx
csChFnd80/10152113492D

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 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (435)
1982

>  <Formula> (435)
C27H34O11

>  <MolWeight> (435)
534.55226

>  <Cat> (435)
S3926

>  <Name> (435)
Forsythin

>  <Synonyms> (435)
Phillyrin

>  <Target> (435)
Others

>  <Form> (435)
free base

>  <CAS> (435)
487-41-2

>  <URL> (435)
http://www.selleckchem.com/products/forsythin.html

$$$$
INCB28060.cdx
csChFnd80/10152113492D

 31 35  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  2  0  0  0  0
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 10 15  2  0  0  0  0
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 17 18  2  0  0  0  0
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M  END
>  <Mol_ID> (436)
1988

>  <Formula> (436)
C23H17FN6O

>  <MolWeight> (436)
412.4190832

>  <Cat> (436)
S2788

>  <Name> (436)
Capmatinib (INCB28060)

>  <Synonyms> (436)
N/A

>  <Target> (436)
c-Met 

>  <Form> (436)
Free Base

>  <CAS> (436)
1029712-80-8

>  <URL> (436)
http://www.selleckchem.com/products/incb28060.html

$$$$
LY364947.cdx
csChFnd80/10152113492D

 21 24  0  0  0  0  0  0  0  0999 V2000
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 13 16  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
>  <Mol_ID> (437)
1991

>  <Formula> (437)
C17H12N4

>  <MolWeight> (437)
272.30398

>  <Cat> (437)
S2805

>  <Name> (437)
LY364947

>  <Synonyms> (437)
N/A

>  <Target> (437)
TGF-beta/Smad

>  <Form> (437)
Free Base

>  <CAS> (437)
396129-53-6

>  <URL> (437)
http://www.selleckchem.com/products/ly364947.html

$$$$
Torin 1.cdx
csChFnd80/10152113492D

 45 51  0  0  0  0  0  0  0  0999 V2000
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   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    0.7000    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
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   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
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
    0.0000    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
    2.4249    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
    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
    6.0622    6.3000    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
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    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  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
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  2 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 16 25  1  0  0  0  0
 20 25  1  0  0  0  0
 12 18  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 28 32  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 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> (438)
1993

>  <Formula> (438)
C35H28F3N5O2

>  <MolWeight> (438)
607.6243296

>  <Cat> (438)
S2827

>  <Name> (438)
Torin 1

>  <Synonyms> (438)
N/A 

>  <Target> (438)
mTOR

>  <Form> (438)
Free Base

>  <CAS> (438)
1222998-36-8

>  <URL> (438)
http://www.selleckchem.com/products/torin-1.html

$$$$
L-Arginine hydrochloride.cdx
csChFnd80/10152113492D

 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> (439)
1995

>  <Formula> (439)
C6H15ClN4O2

>  <MolWeight> (439)
210.6619

>  <Cat> (439)
S3174

>  <Name> (439)
L-Arginine HCl

>  <Synonyms> (439)
N/A 

>  <Target> (439)
NOS

>  <Form> (439)
HCl

>  <CAS> (439)
1119-34-2

>  <URL> (439)
http://www.selleckchem.com/products/l-Arginine-hydrochloride.html

$$$$
TG 100713.cdx
csChFnd80/10152113492D

 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> (440)
1998

>  <Formula> (440)
C12H10N6O

>  <MolWeight> (440)
254.2474

>  <Cat> (440)
S2870

>  <Name> (440)
TG 100713

>  <Synonyms> (440)
N/A

>  <Target> (440)
PI3K

>  <Form> (440)
Free Base

>  <CAS> (440)
925705-73-3

>  <URL> (440)
http://www.selleckchem.com/products/tg-100713.html

$$$$
KY02111.cdx
csChFnd80/10152113492D

 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> (441)
2001

>  <Formula> (441)
C18H17ClN2O3S

>  <MolWeight> (441)
376.85718

>  <Cat> (441)
S7096

>  <Name> (441)
KY02111

>  <Synonyms> (441)
N/A

>  <Target> (441)
Wnt/beta-catenin

>  <Form> (441)
Free Base

>  <CAS> (441)
1118807-13-8

>  <URL> (441)
https://www.selleckchem.com/products/ky02111.html

$$$$
IPA-3.cdx
csChFnd80/10152113492D

 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
    9.6997    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.1002    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
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (442)
2002

>  <Formula> (442)
C20H14O2S2

>  <MolWeight> (442)
350.45396

>  <Cat> (442)
S7093

>  <Name> (442)
IPA-3

>  <Synonyms> (442)
N/A

>  <Target> (442)
PAK

>  <Form> (442)
Free Base

>  <CAS> (442)
42521-82-4

>  <URL> (442)
https://www.selleckchem.com/products/ipa-3.html

$$$$
PD168393.cdx
csChFnd80/10152113492D

 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
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    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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   10.8909    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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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
  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
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 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> (443)
2005

>  <Formula> (443)
C17H13BrN4O

>  <MolWeight> (443)
369.21532

>  <Cat> (443)
S7039

>  <Name> (443)
PD168393

>  <Synonyms> (443)
N/A

>  <Target> (443)
EGFR

>  <Form> (443)
Free Base

>  <CAS> (443)
194423-15-9

>  <URL> (443)
https://www.selleckchem.com/products/pd168393.html

$$$$
P505-15.cdx
csChFnd80/10152113492D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.6911    8.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   10.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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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   10.9077    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2077    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0403    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0262    1.7825    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  2 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 22 18  1  0  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
 28 23  1  0  0  0  0
 28 29  1  1  0  0  0
M  END
>  <Mol_ID> (444)
2007

>  <Formula> (444)
C19H24ClN9O

>  <MolWeight> (444)
429.90656

>  <Cat> (444)
S8032

>  <Name> (444)
PRT062607 (P505-15, PRT2607, BIIB057) HCl

>  <Synonyms> (444)
N/A

>  <Target> (444)
Syk

>  <Form> (444)
Hydrochloride

>  <CAS> (444)
1370261-97-4,1370261-96-3(free base)

>  <URL> (444)
https://www.selleckchem.com/products/prt062607-p505-15-hcl.html

$$$$
XL888.cdx
csChFnd80/10152113492D

 37 41  0  0  0  0  0  0  0  0999 V2000
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    5.0560    9.8845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6362   14.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7465   10.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4762    3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4762    2.0936    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> (445)
2012

>  <Formula> (445)
C29H37N5O3

>  <MolWeight> (445)
503.63578

>  <Cat> (445)
S7122

>  <Name> (445)
XL888

>  <Synonyms> (445)
N/A

>  <Target> (445)
HSP (e.g. HSP90)

>  <Form> (445)
Free Base

>  <CAS> (445)
1149705-71-4

>  <URL> (445)
https://www.selleckchem.com/products/xl888.html

$$$$
CGK 733.cdx
csChFnd80/10152113492D

 35 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (446)
2015

>  <Formula> (446)
C23H18Cl3FN4O3S

>  <MolWeight> (446)
555.8364232

>  <Cat> (446)
S7136

>  <Name> (446)
CGK 733

>  <Synonyms> (446)
N/A

>  <Target> (446)
ATM/ATR

>  <Form> (446)
Free Base

>  <CAS> (446)
905973-89-9

>  <URL> (446)
http://www.selleckchem.com/products/cgk-733.html

$$$$
TCID.cdx
csChFnd80/10152113492D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (447)
2020

>  <Formula> (447)
C9H2Cl4O2

>  <MolWeight> (447)
283.92298

>  <Cat> (447)
S7140

>  <Name> (447)
TCID

>  <Synonyms> (447)
UCH-L3 Inhibitor

>  <Target> (447)
DUB

>  <Form> (447)
Free Base

>  <CAS> (447)
30675-13-9

>  <URL> (447)
http://www.selleckchem.com/products/tcid.html

$$$$
IU1.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (448)
2022

>  <Formula> (448)
C18H21FN2O

>  <MolWeight> (448)
300.3705432

>  <Cat> (448)
S7134

>  <Name> (448)
IU1

>  <Synonyms> (448)
N/A

>  <Target> (448)
Proteasome

>  <Form> (448)
Free Base

>  <CAS> (448)
314245-33-5

>  <URL> (448)
http://www.selleckchem.com/products/iu1.html

$$$$
CNX-2006.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (449)
2030

>  <Formula> (449)
C26H27F4N7O2

>  <MolWeight> (449)
545.5318928

>  <Cat> (449)
S7206

>  <Name> (449)
CNX-2006

>  <Synonyms> (449)
N/A

>  <Target> (449)
EGFR

>  <Form> (449)
Free Base

>  <CAS> (449)
1375465-09-0

>  <URL> (449)
http://www.selleckchem.com/products/cnx-2006.html

$$$$
GZD824.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (450)
2031

>  <Formula> (450)
C31H35F3N6O7S2

>  <MolWeight> (450)
724.7708096

>  <Cat> (450)
S7194

>  <Name> (450)
GZD824 Dimesylate 

>  <Synonyms> (450)
N/A

>  <Target> (450)
Bcr-Abl

>  <Form> (450)
Mesylate

>  <CAS> (450)
1421783-64-3

>  <URL> (450)
http://www.selleckchem.com/products/gzd824.html

$$$$
LDN-57444.cdx
csChFnd80/10152113492D

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Proteasome

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Free Base

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668467-91-2

>  <URL> (451)
http://www.selleckchem.com/products/ldn-57444.html

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2033

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C16H14N4O2S

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S7195

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RKI-1447

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N/A

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ROCK

>  <Form> (452)
Free Base

>  <CAS> (452)
1342278-01-6

>  <URL> (452)
http://www.selleckchem.com/products/rki-1447.html

$$$$
AGI5198.cdx
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2034

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C27H31FN4O2

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462.5590432

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S7185

>  <Name> (453)
AGI-5198

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IDH-C35

>  <Target> (453)
Dehydrogenase

>  <Form> (453)
Free Base

>  <CAS> (453)
1355326-35-0

>  <URL> (453)
http://www.selleckchem.com/products/agi-5198.html

$$$$
P005091(P5091) .cdx
csChFnd80/10152113492D

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2036

>  <Formula> (454)
C12H7Cl2NO3S2

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348.22488

>  <Cat> (454)
S7132

>  <Name> (454)
P5091 (P005091)

>  <Synonyms> (454)
N/A

>  <Target> (454)
DUB

>  <Form> (454)
Free Base

>  <CAS> (454)
882257-11-6

>  <URL> (454)
http://www.selleckchem.com/products/p5091-p005091.html

$$$$
S3982 Batyl alcohol.cdx
csChFnd80/10152113492D

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2038

>  <Formula> (455)
C21H44O3

>  <MolWeight> (455)
344.57226

>  <Cat> (455)
S3982

>  <Name> (455)
Batyl alcohol

>  <Synonyms> (455)
Batilol, Stearyl monoglyceride, 1-O-Octadecylglycerol, Batilolum

>  <Target> (455)
Immunology & Inflammation related

>  <Form> (455)
free base

>  <CAS> (455)
544-62-7

>  <URL> (455)
http://www.selleckchem.com/products/batyl-alcohol.html

$$$$
S3872 Guaiacol.cdx
csChFnd80/10152113492D

  9  9  0  0  0  0  0  0  0  0999 V2000
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    1.2151    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (456)
2039

>  <Formula> (456)
C7H8O2

>  <MolWeight> (456)
124.13722

>  <Cat> (456)
S3872

>  <Name> (456)
Guaiacol

>  <Synonyms> (456)
o-methoxyphenol, 2-hydroxyanisole, O-methylcatechol

>  <Target> (456)
Others

>  <Form> (456)
free base

>  <CAS> (456)
32994

>  <URL> (456)
http://www.selleckchem.com/products/guaiacol.html

$$$$
S3906 2,3,5,4-tetrahydroxyl diphenylethylene-2-o-glucoside.cdx
csChFnd80/10152113492D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  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 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
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   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    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6373    5.6000    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
    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 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
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    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  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
  7  8  1  0  0  0  0
  5  9  1  1  0  0  0
  4 10  1  6  0  0  0
  3 11  1  1  0  0  0
  2 12  1  6  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 14 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 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (457)
2040

>  <Formula> (457)
C20H22O9

>  <MolWeight> (457)
406.38328

>  <Cat> (457)
S3906

>  <Name> (457)
Astragalus polyphenols

>  <Synonyms> (457)
N/A

>  <Target> (457)
Immunology & Inflammation related

>  <Form> (457)
free base

>  <CAS> (457)
82373-94-2

>  <URL> (457)
http://www.selleckchem.com/products/astragalus-polyphenols.html

$$$$
S3923 Ginsenoside Rg1.cdx
csChFnd80/10152113492D

 59 64  0  0  0  0  0  0  0  0999 V2000
    4.8233   10.3438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0421    9.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6045    9.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8009   11.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386   10.3438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0421    8.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0421   11.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045    8.2409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4154   10.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   11.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9974   12.4693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2386   11.7632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5837    9.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386    8.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233    7.5347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4154    7.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    9.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9752   13.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5465   12.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3862   11.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    8.2409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9918    6.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207    6.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9402   13.5544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    7.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5381   13.2646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2929   14.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1550   12.0234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2929   15.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3822   10.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5297   11.9565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5115   16.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9989    9.6156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1690   10.7005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3027   13.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3960    9.5264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2483    8.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5662   10.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9905    8.2409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8429    7.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233    8.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045    6.8437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386   13.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9183    5.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324    4.1650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7421    3.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386    3.4600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7399    2.1245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1787    2.0853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3437    4.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    1.4196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4963    1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466    1.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9602    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719    0.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5019   17.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7191   18.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2753   18.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668   15.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 42  1  6  0  0  0
  9 17  1  0  0  0  0
 11 18  1  1  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 43  1  1  0  0  0
 13 20  1  0  0  0  0
 15 44  1  6  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  1  1  0  0  0
 21 25  1  1  0  0  0
 24 26  1  1  0  0  0
 24 27  1  0  0  0  0
 24 59  1  0  0  0  0
 28 26  1  1  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  6  0  0  0
 32 56  2  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  1  0  0  0
 34 38  1  1  0  0  0
 34 36  1  0  0  0  0
 36 39  1  6  0  0  0
 37 40  1  0  0  0  0
 45 44  1  1  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  6  0  0  0
 48 51  1  0  0  0  0
 48 52  1  1  0  0  0
 49 53  1  1  0  0  0
 49 51  1  0  0  0  0
 51 54  1  6  0  0  0
 52 55  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END
>  <Mol_ID> (458)
2046

>  <Formula> (458)
C42H72O14

>  <MolWeight> (458)
801.01268

>  <Cat> (458)
S3923

>  <Name> (458)
Ginsenoside Rg1

>  <Synonyms> (458)
Ginsenoside A2, Panaxoside A, Panaxoside Rg1, Sanchinoside C1, Sanchinoside Rg1

>  <Target> (458)
Others

>  <Form> (458)
free base

>  <CAS> (458)
22427-39-0

>  <URL> (458)
http://www.selleckchem.com/products/ginsenoside-rg1.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/10152113492D

 81 88  0  0  0  0  0  0  0  0999 V2000
   13.1660    8.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3997    7.8581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9531    7.9204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1660   10.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6332    8.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3997    6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3997    9.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9531    6.5103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7197    8.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9841    9.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6332   10.0040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0696    8.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6023    6.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1660    5.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7197    5.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4540   12.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6099   16.2647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1765   16.3122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9828   14.1381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4889    7.9204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2762    5.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914   10.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4351   16.9790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7970   16.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0411   17.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8278   12.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6253   10.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629    4.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6963    2.1666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2762    8.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889   10.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4491   18.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0027   16.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    3.4315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6078    1.3892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8679    1.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2307   16.8945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3430    2.0215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1717    4.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4761   16.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2399   18.2652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1717    1.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6380   16.8821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4418   18.9717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0372   18.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6209   18.2882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.8085   16.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4658   20.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7919   18.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0190   16.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1660    7.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9841    5.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6023   11.0822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1005   11.2376    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 78  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 79  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 80  1  1  0  0  0
 13 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 81  1  6  0  0  0
 21 25  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  6  0  0  0
 29 25  1  1  0  0  0
 30 26  1  1  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  6  0  0  0
 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 41  1  0  0  0  0
 35 42  1  6  0  0  0
 36 43  2  0  0  0  0
 44 37  1  1  0  0  0
 38 45  1  0  0  0  0
 38 46  1  1  0  0  0
 39 47  1  1  0  0  0
 39 45  1  0  0  0  0
 40 48  1  0  0  0  0
 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> (459)
2047

>  <Formula> (459)
C54H92O23

>  <MolWeight> (459)
1109.29448

>  <Cat> (459)
S3924

>  <Name> (459)
Ginsenoside Rb1

>  <Synonyms> (459)
Gypenoside ¢ó

>  <Target> (459)
Others

>  <Form> (459)
free base

>  <CAS> (459)
41753-43-9

>  <URL> (459)
http://www.selleckchem.com/products/ginsenoside-rb1.html

$$$$
4'-Demethylepipodophyllotoxin.cdx
csChFnd80/10152113492D

 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> (460)
2048

>  <Formula> (460)
C21H20O8

>  <MolWeight> (460)
400.3787

>  <Cat> (460)
S2254

>  <Name> (460)
4'-Demethylepipodophyllotoxin

>  <Synonyms> (460)
DMEP

>  <Target> (460)
Microtubule Associated

>  <Form> (460)
free base

>  <CAS> (460)
6559-91-7

>  <URL> (460)
http://www.selleckchem.com/products/4-Demethylepipodophyllotoxin.html

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/10152113492D

 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> (461)
2055

>  <Formula> (461)
C8H8O4

>  <MolWeight> (461)
168.14672

>  <Cat> (461)
S3869

>  <Name> (461)
Methyl protocatechuate

>  <Synonyms> (461)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester

>  <Target> (461)
Others

>  <Form> (461)
free base

>  <CAS> (461)
2150-43-8

>  <URL> (461)
http://www.selleckchem.com/products/methyl-protocatechuate.html

$$$$
S3870 D-Pinitol.cdx
csChFnd80/10152113492D

 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> (462)
2056

>  <Formula> (462)
C7H14O6

>  <MolWeight> (462)
194.18246

>  <Cat> (462)
S3870

>  <Name> (462)
D-Pinitol

>  <Synonyms> (462)
Methylinositol, Pinitol, 3-O-Methyl-D-chiro-inositol, D-(+)-Pinitol, Inzitol

>  <Target> (462)
Others

>  <Form> (462)
free base

>  <CAS> (462)
10284-63-6

>  <URL> (462)
http://www.selleckchem.com/products/d-pinitol.html

$$$$
S3899 Hederagenin.cdx
csChFnd80/10152113492D

 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> (463)
2071

>  <Formula> (463)
C30H48O4

>  <MolWeight> (463)
472.69972

>  <Cat> (463)
S3899

>  <Name> (463)
Hederagenin

>  <Synonyms> (463)
Caulosapogenin, Hederagenol, Hederagenic acid, Astrantiagenin E

>  <Target> (463)
Others

>  <Form> (463)
free base

>  <CAS> (463)
465-99-6

>  <URL> (463)
http://www.selleckchem.com/products/hederagenin.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/10152113492D

 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> (464)
2076

>  <Formula> (464)
C20H30O3

>  <MolWeight> (464)
318.4504

>  <Cat> (464)
S3905

>  <Name> (464)
Iso-Steviol

>  <Synonyms> (464)
N/A

>  <Target> (464)
Others

>  <Form> (464)
free base

>  <CAS> (464)
27975-19-5

>  <URL> (464)
http://www.selleckchem.com/products/iso-steviol.html

$$$$
S3816 Dehydroevodiamine.cdx
csChFnd80/10152113492D

 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> (465)
2079

>  <Formula> (465)
C19H15N3O

>  <MolWeight> (465)
301.3419

>  <Cat> (465)
S3816

>  <Name> (465)
Dehydroevodiamine

>  <Synonyms> (465)
DHED

>  <Target> (465)
Others

>  <Form> (465)
inner salt

>  <CAS> (465)
67909-49-3

>  <URL> (465)
http://www.selleckchem.com/products/dehydroevodiamine.html

$$$$
S3818 Tectoridin.cdx
csChFnd80/10152113492D

 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> (466)
2080

>  <Formula> (466)
C22H22O11

>  <MolWeight> (466)
462.40348

>  <Cat> (466)
S3818

>  <Name> (466)
Tectoridin

>  <Synonyms> (466)
Shekanin

>  <Target> (466)
Others

>  <Form> (466)
free base

>  <CAS> (466)
611-40-5

>  <URL> (466)
http://www.selleckchem.com/products/tectoridin.html

$$$$
S4789 5-Acetylsalicylic acid.cdx
csChFnd80/10152113492D

 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> (467)
2081

>  <Formula> (467)
C9H8O4

>  <MolWeight> (467)
180.15742

>  <Cat> (467)
S4789

>  <Name> (467)
5-Acetylsalicylic acid

>  <Synonyms> (467)
5-acetyl-2-hydroxybenzoic acid, Mesalamine, Mesalazine

>  <Target> (467)
Immunology & Inflammation related

>  <Form> (467)
free base

>  <CAS> (467)
13110-96-8

>  <URL> (467)
http://www.selleckchem.com/products/5-acetylsalicylic-acid.html

$$$$
S4809 3-Indolepropionic acid.cdx
csChFnd80/10152113492D

 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> (468)
2085

>  <Formula> (468)
C11H11NO2

>  <MolWeight> (468)
189.21054

>  <Cat> (468)
S4809

>  <Name> (468)
3-Indolepropionic acid

>  <Synonyms> (468)
 indole-3-propionic acid, Indolepropionic acid

>  <Target> (468)
Others

>  <Form> (468)
free base

>  <CAS> (468)
830-96-6

>  <URL> (468)
http://www.selleckchem.com/products/3-indolepropionic-acid.html

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/10152113492D

 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> (469)
2095

>  <Formula> (469)
C10H12O2

>  <MolWeight> (469)
164.20108

>  <Cat> (469)
S4771

>  <Name> (469)
¦Â-thujaplicin

>  <Synonyms> (469)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (469)
Others

>  <Form> (469)
free base

>  <CAS> (469)
499-44-5

>  <URL> (469)
http://www.selleckchem.com/products/beta-thujaplicin.html

$$$$
S4805 Carboxine.cdx
csChFnd80/10152113492D

 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> (470)
2111

>  <Formula> (470)
C12H13NO2S

>  <MolWeight> (470)
235.30212

>  <Cat> (470)
S4805

>  <Name> (470)
Carboxine

>  <Synonyms> (470)
Carbathiin, Vitavax, Kisvax, Carboxin

>  <Target> (470)
Others

>  <Form> (470)
free base

>  <CAS> (470)
5234-68-4

>  <URL> (470)
http://www.selleckchem.com/products/carboxine.html

$$$$
S4763 4-Hydroxychalcone.cdx
csChFnd80/10152113492D

 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> (471)
2113

>  <Formula> (471)
C15H12O2

>  <MolWeight> (471)
224.25458

>  <Cat> (471)
S4763

>  <Name> (471)
4-Hydroxychalcone

>  <Synonyms> (471)
P-Cinnamoylphenol

>  <Target> (471)
Others

>  <Form> (471)
free base

>  <CAS> (471)
20426-12-4

>  <URL> (471)
http://www.selleckchem.com/products/4-hydroxychalcone.html

$$$$
S3967 Flavone.cdx
csChFnd80/10152113492D

 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> (472)
2122

>  <Formula> (472)
C15H10O2

>  <MolWeight> (472)
222.2387

>  <Cat> (472)
S3967

>  <Name> (472)
Flavone

>  <Synonyms> (472)
 2-Phenylchromone, 2-Phenyl-4-chromone, 2-Phenyl-4-benzopyron

>  <Target> (472)
Others

>  <Form> (472)
free base

>  <CAS> (472)
525-82-6

>  <URL> (472)
http://www.selleckchem.com/products/flavone.html

$$$$
S3975 Protocatechuic acid.cdx
csChFnd80/10152113492D

 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> (473)
2123

>  <Formula> (473)
C7H6O4

>  <MolWeight> (473)
154.12014

>  <Cat> (473)
S3975

>  <Name> (473)
Protocatechuic acid

>  <Synonyms> (473)
3,4-Dihydroxybenzoic acid, Protocatechuate

>  <Target> (473)
Others

>  <Form> (473)
free base

>  <CAS> (473)
99-50-3

>  <URL> (473)
http://www.selleckchem.com/products/protocatechuic-acid.html

$$$$
S3977 (-)-Borneol.cdx
csChFnd80/10152113492D

 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> (474)
2125

>  <Formula> (474)
C10H18O

>  <MolWeight> (474)
154.24932

>  <Cat> (474)
S3977

>  <Name> (474)
(-)-Borneol

>  <Synonyms> (474)
L-Borneol

>  <Target> (474)
Others

>  <Form> (474)
free base

>  <CAS> (474)
464-45-9

>  <URL> (474)
http://www.selleckchem.com/products/l-borneol.html

$$$$
S3980 Pyridoxine.cdx
csChFnd80/10152113492D

 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> (475)
2127

>  <Formula> (475)
C8H11NO3

>  <MolWeight> (475)
169.17784

>  <Cat> (475)
S3980

>  <Name> (475)
Pyridoxine

>  <Synonyms> (475)
Pyridoxol, Vitamin B6, Gravidox

>  <Target> (475)
Others

>  <Form> (475)
free base

>  <CAS> (475)
65-23-6

>  <URL> (475)
http://www.selleckchem.com/products/pyridoxine.html

$$$$
S3993 Ethyl Vanillate.cdx
csChFnd80/10152113492D

 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> (476)
2140

>  <Formula> (476)
C10H12O4

>  <MolWeight> (476)
196.19988

>  <Cat> (476)
S3993

>  <Name> (476)
Ethyl Vanillate

>  <Synonyms> (476)
Bourbonal, Ethylprotal

>  <Target> (476)
Others

>  <Form> (476)
free base

>  <CAS> (476)
617-05-0

>  <URL> (476)
http://www.selleckchem.com/products/ethylvanillate.html

$$$$
S3996 Thioctic acid.cdx
csChFnd80/10152113492D

 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> (477)
2143

>  <Formula> (477)
C8H14O2S2

>  <MolWeight> (477)
206.32556

>  <Cat> (477)
S3996

>  <Name> (477)
Thioctic acid

>  <Synonyms> (477)
DL-¦Á-Lipoic Acid

>  <Target> (477)
Others

>  <Form> (477)
free base

>  <CAS> (477)
1077-28-7

>  <URL> (477)
http://www.selleckchem.com/products/thioctic-acid.html

$$$$
S3997 Oxaceprol.cdx
csChFnd80/10152113492D

 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> (478)
2144

>  <Formula> (478)
C7H11NO4

>  <MolWeight> (478)
173.16654

>  <Cat> (478)
S3997

>  <Name> (478)
Oxaceprol

>  <Synonyms> (478)
N-acetyl-L-hydroxyproline

>  <Target> (478)
Others

>  <Form> (478)
free base

>  <CAS> (478)
33996-33-7

>  <URL> (478)
http://www.selleckchem.com/products/oxaceprol.html

$$$$
S3998 Lipoic acid.cdx
csChFnd80/10152113492D

 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> (479)
2145

>  <Formula> (479)
C8H14O2S2

>  <MolWeight> (479)
206.32556

>  <Cat> (479)
S3998

>  <Name> (479)
(+)-¦Á-Lipoic acid

>  <Synonyms> (479)
(R)-(+)-¦Á-Lipoic acid, ¦Á-Lipoic acid, Alpha-Lipoic acid

>  <Target> (479)
Others

>  <Form> (479)
free base

>  <CAS> (479)
1200-22-2

>  <URL> (479)
http://www.selleckchem.com/products/alpha-lipoic-acid.html

$$$$
S4990 TBHQ.cdx
csChFnd80/10152113492D

 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> (480)
2166

>  <Formula> (480)
C10H14O2

>  <MolWeight> (480)
166.21696

>  <Cat> (480)
S4990

>  <Name> (480)
TBHQ

>  <Synonyms> (480)
Tert-butylhydroquinone

>  <Target> (480)
Nrf2

>  <Form> (480)
free base

>  <CAS> (480)
1948-33-0

>  <URL> (480)
http://selleckchem.com/products/tbhq.html

$$$$
S3776 Sophoricoside.cdx
csChFnd80/10152113492D

 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> (481)
2168

>  <Formula> (481)
C21H20O10

>  <MolWeight> (481)
432.3775

>  <Cat> (481)
S3776

>  <Name> (481)
Sophoricoside

>  <Synonyms> (481)
N/A

>  <Target> (481)
Immunology & Inflammation related

>  <CAS> (481)
152-95-4

>  <URL> (481)
http://selleckchem.com/products/sophoricoside.html

$$$$
S5006 Teprenone.cdx
csChFnd80/10152113492D

 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> (482)
2181

>  <Formula> (482)
C23H38O

>  <MolWeight> (482)
330.54722

>  <Cat> (482)
S5006

>  <Name> (482)
Teprenone

>  <Synonyms> (482)
geranylgeranylacetone, Tetraprenylacetone

>  <Target> (482)
Others

>  <CAS> (482)
6809-52-5

>  <URL> (482)
http://selleckchem.com/products/teprenone.html

$$$$
S4863 4-Hydroxyphenylacetic acid.cdx
csChFnd80/10152113492D

 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> (483)
2188

>  <Formula> (483)
C8H8O3

>  <MolWeight> (483)
152.14732

>  <Cat> (483)
S4863

>  <Name> (483)
4-Hydroxyphenylacetic acid

>  <Synonyms> (483)
p-Hydroxyphenylacetic acid, parahydroxy phenylacetate

>  <Target> (483)
Others

>  <Form> (483)
free base

>  <CAS> (483)
156-38-7

>  <URL> (483)
http://selleckchem.com/products/4-hydroxyphenylacetic-acid.html

$$$$
S4953 Usnic acid.cdx
csChFnd80/10152113492D

 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> (484)
2198

>  <Formula> (484)
C18H16O7

>  <MolWeight> (484)
344.31544

>  <Cat> (484)
S4953

>  <Name> (484)
Usnic acid

>  <Synonyms> (484)
Usniacin

>  <Target> (484)
Others

>  <Form> (484)
free base

>  <CAS> (484)
125-46-2

>  <URL> (484)
http://selleckchem.com/products/usnic-acid.html

$$$$
S4831 Piperonyl butoxide.cdx
csChFnd80/10152113492D

 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
   18.2878    2.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7582    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3144    0.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1236    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5416    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3348    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3414    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    2.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1395    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9218    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (485)
2206

>  <Formula> (485)
C19H30O5

>  <MolWeight> (485)
338.4385

>  <Cat> (485)
S4831

>  <Name> (485)
Piperonyl butoxide

>  <Synonyms> (485)
Butacide, Ethanol butoxide, Pyrenone 606

>  <Target> (485)
Others

>  <CAS> (485)
18693

>  <URL> (485)
http://selleckchem.com/products/piperonyl-butoxide.html

$$$$
S4884 Trans-Zeatin.cdx
csChFnd80/10152113492D

 16 17  0  0  0  0  0  0  0  0999 V2000
    8.6046    2.5310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4268    1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6032    0.2658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    2.1008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 10  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (486)
2216

>  <Formula> (486)
C10H13N5O

>  <MolWeight> (486)
219.24312

>  <Cat> (486)
S4884

>  <Name> (486)
Trans-Zeatin

>  <Synonyms> (486)
(E)-Zeatin

>  <Target> (486)
Others

>  <CAS> (486)
1637-39-4

>  <URL> (486)
http://selleckchem.com/products/trans-zeatin.html

$$$$
S4938 Cedrol.cdx
csChFnd80/10152113492D

 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
    1.3996    1.4737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4888    4.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230    1.1264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7234    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880    3.5546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7045    2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058    1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634    4.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    2.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    3.1735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4618    4.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    3.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    4.7654    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  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  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
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  6  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  0  0  0
M  END
>  <Mol_ID> (487)
2226

>  <Formula> (487)
C15H26O

>  <MolWeight> (487)
222.36634

>  <Cat> (487)
S4938

>  <Name> (487)
Cedrol

>  <Synonyms> (487)
N/A

>  <Target> (487)
P450 (e.g. CYP17)

>  <Form> (487)
free base

>  <CAS> (487)
77-53-2

>  <URL> (487)
http://selleckchem.com/products/cedrol.html

$$$$
S4959 Skatole.cdx
csChFnd80/10152113492D

 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
    2.4249    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628    2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    0.2584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (488)
2231

>  <Formula> (488)
C9H9N

>  <MolWeight> (488)
131.17446

>  <Cat> (488)
S4959

>  <Name> (488)
Skatole

>  <Synonyms> (488)
3-methylindole, Scatole

>  <Target> (488)
Anti-infection

>  <CAS> (488)
83-34-1

>  <URL> (488)
http://selleckchem.com/products/skatole.html

$$$$
S4966 4-Methylesculetin.cdx
csChFnd80/10152113492D

 14 15  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2746    4.2000    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
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8  9  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (489)
2236

>  <Formula> (489)
C10H8O4

>  <MolWeight> (489)
192.16812

>  <Cat> (489)
S4966

>  <Name> (489)
4-Methylesculetin

>  <Synonyms> (489)
N/A

>  <Target> (489)
Immunology & Inflammation related

>  <Form> (489)
free base

>  <CAS> (489)
529-84-0

>  <URL> (489)
http://selleckchem.com/products/methylesculetin.html

$$$$
S4937 4'-Hydroxychalcone.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (490)
2248

>  <Formula> (490)
C15H12O2

>  <MolWeight> (490)
224.25458

>  <Cat> (490)
S4937

>  <Name> (490)
4'-Hydroxychalcone

>  <Synonyms> (490)
P-Cinnamoylphenol

>  <Target> (490)
Others

>  <Form> (490)
free base

>  <CAS> (490)
2657-25-2

>  <URL> (490)
http://selleckchem.com/products/hydroxychalcone.html

$$$$
S3785 Notoginsenoside R1.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (491)
2256

>  <Formula> (491)
C47H80O18

>  <MolWeight> (491)
933.1273

>  <Cat> (491)
S3785

>  <Name> (491)
Notoginsenoside R1

>  <Synonyms> (491)
Sanchinoside R1

>  <Target> (491)
Others

>  <Form> (491)
free base

>  <CAS> (491)
80418-24-2

>  <URL> (491)
http://selleckchem.com/products/notoginsenoside-r1.html

$$$$
S3969 Veratric acid.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (492)
2259

>  <Formula> (492)
C9H10O4

>  <MolWeight> (492)
182.1733

>  <Cat> (492)
S3969

>  <Name> (492)
Veratric acid

>  <Synonyms> (492)
3,4-Dimethoxybenzoic acid

>  <Target> (492)
Immunology & Inflammation related

>  <Form> (492)
free base

>  <CAS> (492)
34152

>  <URL> (492)
http://selleckchem.com/products/veratric-acid.html

$$$$
S3970 Vindoline.cdx
csChFnd80/10152113492D

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  9 10  1  0  0  0  0
 10 20  1  0  0  0  0
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 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (493)
2260

>  <Formula> (493)
C25H32N2O6

>  <MolWeight> (493)
456.53138

>  <Cat> (493)
S3970

>  <Name> (493)
Vindoline

>  <Synonyms> (493)
N/A

>  <Target> (493)
Microtubule Associated

>  <Form> (493)
free base

>  <CAS> (493)
2182-14-1

>  <URL> (493)
http://selleckchem.com/products/vindoline.html

$$$$
GW 5074.cdx
csChFnd80/10152113492D

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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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  9  3  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
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 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (494)
2265

>  <Formula> (494)
C15H8Br2INO2

>  <MolWeight> (494)
520.94199

>  <Cat> (494)
S2872

>  <Name> (494)
GW5074

>  <Synonyms> (494)
N/A

>  <Target> (494)
Raf

>  <Form> (494)
free base

>  <CAS> (494)
220904-83-6

>  <URL> (494)
http://selleckchem.com/products/gw5074.html

$$$$
Methyl-Hesperidin.cdx
csChFnd80/10152113492D

 44 48  0  0  0  0  0  0  0  0999 V2000
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 10  8  1  1  0  0  0
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 26 21  1  0  0  0  0
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 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
  6 33  1  6  0  0  0
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 39 44  1  0  0  0  0
M  END
>  <Mol_ID> (495)
2269

>  <Formula> (495)
C29H36O15

>  <MolWeight> (495)
624.58714

>  <Cat> (495)
S2323

>  <Name> (495)
Methyl-Hesperidin

>  <Form> (495)
free base

>  <CAS> (495)
 11013-97-1

$$$$
SNS-314 Mesylate.cdx
csChFnd80/10152113492D

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.1148    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3272    3.2083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5397    5.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
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 17 13  2  0  0  0  0
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 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (496)
2270

>  <Formula> (496)
C19H19ClN6O4S3

>  <MolWeight> (496)
527.03996

>  <Cat> (496)
S1154

>  <Name> (496)
SNS-314 Mesylate

>  <Synonyms> (496)
N/A

>  <Target> (496)
Aurora Kinase

>  <Form> (496)
Mesylate

>  <CAS> (496)
1146618-41-8

>  <URL> (496)
http://www.selleckchem.com/products/SNS-314.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/10152113492D

 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
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  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
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 10 15  1  0  0  0  0
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M  END
>  <Mol_ID> (497)
2273

>  <Formula> (497)
C15H14O6

>  <MolWeight> (497)
290.26806

>  <Cat> (497)
S4722

>  <Name> (497)
(+)-Catechin

>  <Synonyms> (497)
Cianidanol, Catechinic acid, Catechuic acid

>  <Target> (497)
Others

>  <Form> (497)
Free Base

>  <CAS> (497)
154-23-4

>  <URL> (497)
http://www.selleckchem.com/products/catechin.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/10152113492D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (498)
2274

>  <Formula> (498)
C21H18O12

>  <MolWeight> (498)
462.36042

>  <Cat> (498)
S3810

>  <Name> (498)
Scutellarin

>  <Synonyms> (498)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (498)
Others

>  <Form> (498)
free base

>  <CAS> (498)
27740-01-8

>  <URL> (498)
http://www.selleckchem.com/products/scutellarin.html

$$$$
untitled.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (499)
2275

>  <Formula> (499)
C24H25ClFN5O3

>  <MolWeight> (499)
485.9384032

>  <Cat> (499)
S1019

>  <Name> (499)
CI-1033 (Canertinib)

>  <Synonyms> (499)
PD-183805 

>  <Target> (499)
EGFR, HER2

>  <Form> (499)
Free Base

>  <CAS> (499)
267243-28-7

>  <URL> (499)
http://www.selleckchem.com/products/CI-1033(Canertinib).html

$$$$
S7448.cdx
csChFnd80/10152113492D

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;
M  END
>  <Mol_ID> (500)
2276

>  <Formula> (500)
C5H6ClNO5RRu

>  <MolWeight> (500)
296.62784

>  <Cat> (500)
S7448

>  <Name> (500)
CORM-3

>  <Synonyms> (500)
N/A

>  <Target> (500)
Immunology & Inflammation related

>  <Form> (500)
Complex

>  <CAS> (500)
475473-26-8

>  <URL> (500)
http://www.selleckchem.com/products/corm-3.html

$$$$
untitled.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (501)
2278

>  <Formula> (501)
C22H24BrFN4O2

>  <MolWeight> (501)
475.3539632

>  <Cat> (501)
S1046

>  <Name> (501)
Vandetanib (ZD6474)

>  <Synonyms> (501)
N/A

>  <Target> (501)
VEGFR

>  <Form> (501)
Free Base

>  <CAS> (501)
443913-73-3

>  <URL> (501)
http://www.selleckchem.com/products/Vandetanib.html

$$$$
untitled.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (502)
2282

>  <Formula> (502)
C21H46NO4P

>  <MolWeight> (502)
407.568001

>  <Cat> (502)
S3056

>  <Name> (502)
Miltefosine (Hexadecylphosphocholine)

>  <Synonyms> (502)
N/A

>  <Target> (502)
Akt

>  <Form> (502)
Free Base

>  <CAS> (502)
58066-85-6

>  <URL> (502)
http://www.selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
L-NAME HCl.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (503)
2283

>  <Formula> (503)
C7H16ClN5O4

>  <MolWeight> (503)
269.68604

>  <Cat> (503)
S2877

>  <Name> (503)
L-NAME HCl

>  <Synonyms> (503)
N/A

>  <Target> (503)
NOS

>  <Form> (503)
Hydrochloride

>  <CAS> (503)
51298-62-5

>  <URL> (503)
http://www.selleckchem.com/products/l-name-hcl.html

$$$$
NU7026.cdx
csChFnd80/10152113492D

 21 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (504)
2287

>  <Formula> (504)
C17H15NO3

>  <MolWeight> (504)
281.3059

>  <Cat> (504)
S2893

>  <Name> (504)
NU7026

>  <Synonyms> (504)
N/A

>  <Target> (504)
DNA-PK

>  <Form> (504)
Free Base

>  <CAS> (504)
154447-35-5

>  <URL> (504)
http://www.selleckchem.com/products/nu7026.html

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/10152113492D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (505)
2302

>  <Formula> (505)
C11H6F3NO2S

>  <MolWeight> (505)
273.2310496

>  <Cat> (505)
S8005

>  <Name> (505)
SMI-4a

>  <Synonyms> (505)
N/A

>  <Target> (505)
Pim

>  <Form> (505)
Free Base

>  <CAS> (505)
438190-29-5

>  <URL> (505)
http://www.selleckchem.com/products/smi-4a.html

$$$$
VE-821.cdx
csChFnd80/10152113492D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (506)
2303

>  <Formula> (506)
C18H16N4O3S

>  <MolWeight> (506)
368.40964

>  <Cat> (506)
S8007

>  <Name> (506)
VE-821

>  <Synonyms> (506)
N/A

>  <Target> (506)
ATM/ATR

>  <Form> (506)
Free Base

>  <CAS> (506)
1232410-49-9

>  <URL> (506)
http://www.selleckchem.com/products/ve-821.html

$$$$
RGD peptide.cdx
csChFnd80/10152113492D

 24 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (507)
2305

>  <Formula> (507)
C12H22N6O6

>  <MolWeight> (507)
346.33968

>  <Cat> (507)
S8008

>  <Name> (507)
RGD (Arg-Gly-Asp) Peptides

>  <Synonyms> (507)
Arginine-Glycine-Aspartic Acid

>  <Target> (507)
Integrase

>  <Form> (507)
Free Base

>  <CAS> (507)
99896-85-2

>  <URL> (507)
http://www.selleckchem.com/products/rgd-arg-gly-asp-peptides.html

$$$$
GSK2636771.cdx
csChFnd80/10152113492D

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2306

>  <Formula> (508)
C22H22F3N3O3

>  <MolWeight> (508)
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S8002

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>  <Synonyms> (508)
N/A

>  <Target> (508)
PI3K

>  <Form> (508)
Free Base

>  <CAS> (508)
1372540-25-4

>  <URL> (508)
http://www.selleckchem.com/products/gsk2636771.html

$$$$
Tenovin-1.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (509)
2309

>  <Formula> (509)
C20H23N3O2S

>  <MolWeight> (509)
369.48052

>  <Cat> (509)
S8000

>  <Name> (509)
Tenovin-1

>  <Synonyms> (509)
N/A

>  <Target> (509)
p53

>  <Form> (509)
Free Base

>  <CAS> (509)
380315-80-0

>  <URL> (509)
http://www.selleckchem.com/products/tenovin-1.html

$$$$

csChFnd80/10152113492D

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>  <Mol_ID> (510)
2311

>  <Formula> (510)
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>  <MolWeight> (510)
517.4571896

>  <Cat> (510)
S8015

>  <Name> (510)
CEP-32496

>  <Synonyms> (510)
N/A

>  <Target> (510)
Raf

>  <Form> (510)
Free Base

>  <CAS> (510)
1188910-76-0

>  <URL> (510)
http://www.selleckchem.com/products/cep-32496.html

$$$$
AP26113.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (511)
2315

>  <Formula> (511)
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>  <MolWeight> (511)
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>  <Cat> (511)
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>  <Name> (511)
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>  <Synonyms> (511)
N/A

>  <Target> (511)
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1201438-56-3

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M  END
>  <Mol_ID> (516)
2346

>  <Formula> (516)
C15H12O5

>  <MolWeight> (516)
272.25278

>  <Cat> (516)
S8036

>  <Name> (516)
Butein

>  <Synonyms> (516)
N/A

>  <Target> (516)
EGFR

>  <Form> (516)
Free Base

>  <CAS> (516)
487-52-5

>  <URL> (516)
https://www.selleckchem.com/products/butein.html

$$$$
(-)-Blebbistatin.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (517)
2354

>  <Formula> (517)
C18H16N2O2

>  <MolWeight> (517)
292.33184

>  <Cat> (517)
S7099

>  <Name> (517)
(-)-Blebbistatin

>  <Synonyms> (517)
N/A

>  <Target> (517)
ATPase

>  <Form> (517)
Free Base

>  <CAS> (517)
856925-71-8

>  <URL> (517)
https://www.selleckchem.com/products/blebbistatin.html

$$$$
GDC-0349.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (518)
2355

>  <Formula> (518)
C24H32N6O3

>  <MolWeight> (518)
452.54928

>  <Cat> (518)
S8040

>  <Name> (518)
GDC-0349

>  <Synonyms> (518)
RG7603

>  <Target> (518)
mTOR

>  <Form> (518)
Free Base

>  <CAS> (518)
1207360-89-1

>  <URL> (518)
https://www.selleckchem.com/products/gdc-0349.html

$$$$
Embelin.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (519)
2357

>  <Formula> (519)
C17H26O4

>  <MolWeight> (519)
294.38594

>  <Cat> (519)
S7025

>  <Name> (519)
Embelin

>  <Synonyms> (519)
Embelic Acid

>  <Target> (519)
IAP

>  <Form> (519)
Free Base

>  <CAS> (519)
550-24-3

>  <URL> (519)
https://www.selleckchem.com/products/embelin.html

$$$$
untitled.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (520)
2361

>  <Formula> (520)
C21H16N6O2S2

>  <MolWeight> (520)
448.52074

>  <Cat> (520)
S1118

>  <Name> (520)
XL147 analogue

>  <Synonyms> (520)
SAR245408

>  <Target> (520)
PI3K 

>  <Form> (520)
Free Base

>  <CAS> (520)
956958-53-5

>  <URL> (520)
http://www.selleckchem.com/products/XL147.html

$$$$
s1023.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (521)
2362

>  <Formula> (521)
C22H24ClN3O4

>  <MolWeight> (521)
429.89666

>  <Cat> (521)
S1023

>  <Name> (521)
Erlotinib(OSI-744)

>  <Synonyms> (521)
(CP358774, NSC 718781) HCl

>  <Target> (521)
EGFR

>  <Form> (521)
Hydrochloride

>  <CAS> (521)
183319-69-9

>  <URL> (521)
http://www.selleckchem.com/products/Erlotinib-Hydrochloride.

$$$$
S1037.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (522)
2370

>  <Formula> (522)
C25H52NO4P

>  <MolWeight> (522)
461.658441

>  <Cat> (522)
S1037

>  <Name> (522)
Perifosine (KRX-0401)

>  <Synonyms> (522)
NSC639966

>  <Target> (522)
Akt

>  <Form> (522)
Free Base

>  <CAS> (522)
157716-52-4

>  <URL> (522)
http://www.selleckchem.com/products/Perifosine.html

$$$$
Ellagic acid.cdx
csChFnd80/10152113492D

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 10  5  2  0  0  0  0
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 13  6  2  0  0  0  0
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M  END
>  <Mol_ID> (523)
2377

>  <Formula> (523)
C14H6O8

>  <MolWeight> (523)
302.19264

>  <Cat> (523)
S1327

>  <Name> (523)
Ellagic acid

>  <Synonyms> (523)
N/A

>  <Target> (523)
Topoisomerases

>  <Form> (523)
Free Base

>  <CAS> (523)
476-66-4

>  <URL> (523)
http://www.selleckchem.com/products/Ellagic-acid.html

$$$$
bms-707035.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (524)
2382

>  <Formula> (524)
C18H11N3O2S

>  <MolWeight> (524)
333.36384

>  <Cat> (524)
S1360

>  <Name> (524)
GSK1059615

>  <Synonyms> (524)
N/A

>  <Target> (524)
PI3K, mTOR

>  <Form> (524)
Free Base

>  <CAS> (524)
958852-01-2

>  <URL> (524)
http://www.selleckchem.com/products/GSK1059615.html

$$$$
LY2228820.cdx
csChFnd80/10152113492D

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  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 10 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 10  1  0  0  0  0
 14 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (525)
2390

>  <Formula> (525)
C26H37FN6O6S2

>  <MolWeight> (525)
612.7369832

>  <Cat> (525)
S1494

>  <Name> (525)
LY2228820

>  <Synonyms> (525)
N/A

>  <Target> (525)
p38 MAPK

>  <Form> (525)
Dimesylate

>  <CAS> (525)
862507-23-1

>  <URL> (525)
http://www.selleckchem.com/products/LY2228820.html

$$$$
NEOPROFEN (ibuprofen lysine).cdx
csChFnd80/10152113492D

 25 24  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    8.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   11.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    9.7079    8.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   10.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1611    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3735    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7984    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0108    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    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
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  1  0  0  0
 16 24  1  0  0  0  0
 16 25  2  0  0  0  0
M  END
>  <Mol_ID> (526)
2395

>  <Formula> (526)
C19H32N2O4

>  <MolWeight> (526)
352.46838

>  <Cat> (526)
S1518

>  <Name> (526)
Ibuprofen Lysine (NeoProfen)

>  <Synonyms> (526)
NeoProfen

>  <Target> (526)
COX

>  <Form> (526)
Lysine

>  <CAS> (526)
57469-77-9

>  <URL> (526)
http://www.selleckchem.com/products/Ibuprofen-Lysine(Motrin).html

$$$$
CCT129202.cdx
csChFnd80/10152113492D

 34 38  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8826    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9826    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8826    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3778    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0753    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0753    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    8.5184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    9.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611   10.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917   10.4802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 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 15  1  0  0  0  0
 15 16  2  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
 17 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 23 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
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 30  2  0  0  0  0
M  END
>  <Mol_ID> (527)
2396

>  <Formula> (527)
C23H25ClN8OS

>  <MolWeight> (527)
497.0156

>  <Cat> (527)
S1519

>  <Name> (527)
CCT129202

>  <Synonyms> (527)
N/A

>  <Target> (527)
Aurora Kinase

>  <Form> (527)
Free Base

>  <CAS> (527)
942947-93-5

>  <URL> (527)
http://www.selleckchem.com/products/CCT129202.html

$$$$
Itraconazole.cdx
csChFnd80/10152113492D

 49 55  0  0  0  0  0  0  0  0999 V2000
   13.1467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6321    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    2.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    3.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0239    0.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9152    1.3875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   28.1897    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3184    1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9540    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    4.1158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7360    5.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    4.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4045    3.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    6.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    5.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6898    3.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.1146    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    7.4114    6.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470    8.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    8.5373    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
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  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13  7  1  0  0  0  0
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 17 20  1  0  0  0  0
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 24 20  1  0  0  0  0
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 22 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
  8 30  1  0  0  0  0
 31 30  1  1  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 31  1  0  0  0  0
 33 36  1  1  0  0  0
 33 37  1  6  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
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 45  1  0  0  0  0
M  END
>  <Mol_ID> (528)
2423

>  <Formula> (528)
C35H38Cl2N8O4

>  <MolWeight> (528)
705.63342

>  <Cat> (528)
S2476

>  <Name> (528)
Itraconazole (Sporanox)

>  <Synonyms> (528)
Sporanox

>  <Target> (528)
P450 (e.g. CYP17)

>  <Form> (528)
Free Base

>  <CAS> (528)
84625-61-6

>  <URL> (528)
http://www.selleckchem.com/products/Itraconazole(Sporanox).html

$$$$
untitled.cdx
csChFnd80/10152113492D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.1000    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
    3.6331    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Synonyms> (529)
N/A

>  <Target> (529)
p38 MAPK 

>  <Form> (529)
Free Base

>  <CAS> (529)
745833-23-2

>  <URL> (529)
http://www.selleckchem.com/products/VX-702.html

$$$$
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>  <Mol_ID> (530)
2436

>  <Formula> (530)
C32H41N9O4

>  <MolWeight> (530)
615.72584

>  <Cat> (530)
S2628

>  <Name> (530)
PF-05212384 (PKI-587)

>  <Synonyms> (530)
N/A 

>  <Target> (530)
mTOR, PI3K

>  <Form> (530)
Free Base

>  <CAS> (530)
1197160-78-3

>  <URL> (530)
http://www.selleckchem.com/products/pki587.html

$$$$
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csChFnd80/10152113492D

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2440

>  <Formula> (531)
C25H19NO3S

>  <MolWeight> (531)
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>  <Cat> (531)
S2638

>  <Name> (531)
NU7441(KU-57788)

>  <Synonyms> (531)
N/A 

>  <Target> (531)
DNA-PK, PI3K

>  <Form> (531)
Free Base

>  <CAS> (531)
503468-95-9 

>  <URL> (531)
http://www.selleckchem.com/products/nu7441.html

$$$$
Disodium Cromoglycate.cdx
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M  END
>  <Mol_ID> (532)
2448

>  <Formula> (532)
C23H14Na2O11

>  <MolWeight> (532)
512.3302

>  <Cat> (532)
S1911

>  <Name> (532)
Disodium Cromoglycate

>  <Synonyms> (532)
Gynazole

>  <Target> (532)
Calcium Channel

>  <Form> (532)
Disodium Salt

>  <CAS> (532)
15826-37-6

>  <URL> (532)
http://www.selleckchem.com/products/disodium-Cromoglycate.html

$$$$
Flubendazole.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (533)
2451

>  <Formula> (533)
C16H12FN3O3

>  <MolWeight> (533)
313.2831832

>  <Cat> (533)
S1837

>  <Name> (533)
Flubendazole (Flutelmium)

>  <Synonyms> (533)
N/A 

>  <Target> (533)
Others

>  <Form> (533)
Free Base

>  <CAS> (533)
31430-15-6

>  <URL> (533)
http://www.selleckchem.com/products/flubendazole-flutelmium.html

$$$$
CCT137690.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (534)
2458

>  <Formula> (534)
C26H31BrN8O

>  <MolWeight> (534)
551.48134

>  <Cat> (534)
S2744

>  <Name> (534)
CCT137690

>  <Synonyms> (534)
N/A

>  <Target> (534)
Aurora Kinase

>  <Form> (534)
Free Base

>  <CAS> (534)
1095382-05-0

>  <URL> (534)
http://www.selleckchem.com/products/cct137690.html

$$$$
P22077.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (535)
2459

>  <Formula> (535)
C12H7F2NO3S2

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315.3156864

>  <Cat> (535)
S7133

>  <Name> (535)
P22077

>  <Synonyms> (535)
N/A

>  <Target> (535)
DUB

>  <Form> (535)
Free Base

>  <CAS> (535)
1247819-59-5

>  <URL> (535)
http://www.selleckchem.com/products/p22077.html

$$$$
PR-619.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (536)
2460

>  <Formula> (536)
C7H5N5S2

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223.2781

>  <Cat> (536)
S7130

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PR-619

>  <Synonyms> (536)
N/A

>  <Target> (536)
DUB

>  <Form> (536)
Free Base

>  <CAS> (536)
2645-32-1

>  <URL> (536)
http://www.selleckchem.com/products/pr-619.html

$$$$
Wnt-C59 (C59).cdx
csChFnd80/10152113492D

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2461

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C25H21N3O

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Wnt-C59 (C59)

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N/A

>  <Target> (537)
Wnt/beta-catenin

>  <Form> (537)
Free Base

>  <CAS> (537)
1243243-89-1

>  <URL> (537)
http://www.selleckchem.com/products/wnt-c59-c59.html

$$$$
Nefopam HCl.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (538)
2464

>  <Formula> (538)
C17H20ClNO

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289.7998

>  <Cat> (538)
S4180

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Nefopam HCl

>  <Synonyms> (538)
N/A

>  <Target> (538)
Others

>  <Form> (538)
Hydrochloride

>  <CAS> (538)
23327-57-3

>  <URL> (538)
http://www.selleckchem.com/products/nefopam-hcl.html

$$$$
E-64.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (539)
2474

>  <Formula> (539)
C15H27N5O5

>  <MolWeight> (539)
357.40538

>  <Cat> (539)
S7379

>  <Name> (539)
E-64

>  <Synonyms> (539)
N/A

>  <Target> (539)
Cysteine Protease

>  <Form> (539)
Free Base

>  <CAS> (539)
66701-25-5

>  <URL> (539)
http://www.selleckchem.com/products/e-64.html

$$$$
BI-847325.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (540)
2478

>  <Formula> (540)
C29H28N4O2

>  <MolWeight> (540)
464.55822

>  <Cat> (540)
S7843

>  <Name> (540)
BI-847325

>  <Synonyms> (540)
N/A

>  <Target> (540)
MEK

>  <Form> (540)
Free Base

>  <CAS> (540)
1207293-36-4

>  <URL> (540)
http://www.selleckchem.com/products/bi-847325.html

$$$$
AZ5104.cdx
csChFnd80/10152113492D

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2479

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C27H31N7O2

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AZ5104

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N/A

>  <Target> (541)
EGFR

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Free Base

>  <CAS> (541)
1421373-98-9

>  <URL> (541)
http://www.selleckchem.com/products/az5104.html

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LM-3632.cdx
csChFnd80/10152113492D

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Integrin

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ditrifluoroacetic acid

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250612-42-1

>  <URL> (542)
http://www.selleckchem.com/products/cyclo-rgdyk.html

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>  <Target> (543)
Dynamin

>  <Form> (543)
Free Base

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1256493-34-1

>  <URL> (543)
http://www.selleckchem.com/products/dyngo-4a.html

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1168091-68-6

>  <URL> (544)
http://www.selleckchem.com/products/gdc-0623.html

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M  END
>  <Mol_ID> (545)
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>  <Formula> (545)
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AZD8186

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N/A

>  <Target> (545)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (545)
Free Base

>  <CAS> (545)
1627494-13-6

>  <URL> (545)
http://www.selleckchem.com/products/azd8186.html

$$$$
Oltipraz.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (546)
2508

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C8H6N2S3

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S7864

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Oltipraz

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N/A

>  <Target> (546)
Nrf2

>  <Form> (546)
Free Base

>  <CAS> (546)
64224-21-1

>  <URL> (546)
http://www.selleckchem.com/products/oltipraz.html

$$$$
FLLL32.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (547)
2509

>  <Formula> (547)
C28H32O6

>  <MolWeight> (547)
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>  <Cat> (547)
S7259

>  <Name> (547)
FLLL32

>  <Synonyms> (547)
N/A

>  <Target> (547)
JAK

>  <Form> (547)
Free Base

>  <CAS> (547)
1226895-15-3

>  <URL> (547)
http://www.selleckchem.com/products/flll32.html

$$$$
(R)-2-Hydroxyglutarate .cdx
csChFnd80/10152113492D

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>  <Mol_ID> (548)
2511

>  <Formula> (548)
C5H6Na2O5

>  <MolWeight> (548)
192.07768

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S7873

>  <Name> (548)
Disodium (R)-2-Hydroxyglutarate

>  <Synonyms> (548)
N/A

>  <Target> (548)
Others

>  <Form> (548)
disodium salt

>  <CAS> (548)
103404-90-6

>  <URL> (548)
http://www.selleckchem.com/products/disodium-r-2-hydroxyglutarate.html

$$$$
GDC-0032 (RG-7604).cdx
csChFnd80/10152113492D

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>  <Mol_ID> (549)
2513

>  <Formula> (549)
C24H28N8O2

>  <MolWeight> (549)
460.53152

>  <Cat> (549)
S7103

>  <Name> (549)
GDC-0032

>  <Synonyms> (549)
RG7604

>  <Target> (549)
PI3K

>  <Form> (549)
Free Base

>  <CAS> (549)
1282512-48-4

>  <URL> (549)
http://www.selleckchem.com/products/gdc-0032.html

$$$$
Isoxazole 9 (ISX-9).cdx
csChFnd80/10152113492D

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2516

>  <Formula> (550)
C11H10N2O2S

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S7914

>  <Name> (550)
Isoxazole 9 (ISX-9)

>  <Synonyms> (550)
N/A

>  <Target> (550)
Others

>  <Form> (550)
Free Base

>  <CAS> (550)
832115-62-5

>  <URL> (550)
http://www.selleckchem.com/products/isoxazole-9-isx-9.html

$$$$
Oleuropein.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (551)
2517

>  <Formula> (551)
C25H32O13

>  <MolWeight> (551)
540.51378

>  <Cat> (551)
S7867

>  <Name> (551)
Oleuropein

>  <Synonyms> (551)
N/A

>  <Target> (551)
ROS

>  <Form> (551)
Free Base

>  <CAS> (551)
32619-42-4

>  <URL> (551)
http://www.selleckchem.com/products/oleuropein.html

$$$$
MMAE.cdx
csChFnd80/10152113492D

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 42 45  1  0  0  0  0
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M  END
>  <Mol_ID> (552)
2518

>  <Formula> (552)
C39H67N5O7

>  <MolWeight> (552)
717.97858

>  <Cat> (552)
S7721

>  <Name> (552)
Monomethyl auristatin E (MMAE)

>  <Synonyms> (552)
N/A

>  <Target> (552)
Microtubule Associated

>  <Form> (552)
Free Base

>  <CAS> (552)
474645-27-7

>  <URL> (552)
http://www.selleckchem.com/products/monomethyl-auristatin-e-mmae.html

$$$$
Vidofludimus .cdx
csChFnd80/10152113492D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (553)
2520

>  <Formula> (553)
C20H18FNO4

>  <MolWeight> (553)
355.3596232

>  <Cat> (553)
S7262

>  <Name> (553)
Vidofludimus

>  <Synonyms> (553)
SC12267, 4SC-101

>  <Target> (553)
Dehydrogenase

>  <Form> (553)
Free Base

>  <CAS> (553)
717824-30-1

>  <URL> (553)
http://www.selleckchem.com/products/vidofludimus.html

$$$$
SB239063.cdx
csChFnd80/10152113492D

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http://www.selleckchem.com/products/sb239063.html

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ATM/ATR

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Free Base

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1352226-88-0

>  <URL> (555)
http://www.selleckchem.com/products/azd6738.html

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ONC201.cdx
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N/A

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Akt

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1616632-77-9

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http://www.selleck.cn/products/tic-10.html

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612847-09-3

>  <URL> (557)
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M  END
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2537

>  <Formula> (558)
C18H12BrN3O3

>  <MolWeight> (558)
398.21018

>  <Cat> (558)
S7915

>  <Name> (558)
BIO-acetoxime

>  <Synonyms> (558)
N/A

>  <Target> (558)
GSK-3

>  <Form> (558)
Free Base

>  <CAS> (558)
667463-85-6

>  <URL> (558)
http://www.selleck.cn/products/bio-acetoxime.html

$$$$
AMG319.cdx
csChFnd80/10152113492D

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 11  2  1  0  0  0  0
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M  END
>  <Mol_ID> (559)
2540

>  <Formula> (559)
C21H16FN7

>  <MolWeight> (559)
385.3970432

>  <Cat> (559)
S7813

>  <Name> (559)
AMG319

>  <Synonyms> (559)
N/A

>  <Target> (559)
PI3K

>  <Form> (559)
Free Base

>  <CAS> (559)
1608125-21-8

>  <URL> (559)
http://www.selleckchem.com/products/amg319.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (560)
2546

>  <Formula> (560)
C21H25ClN2O2

>  <MolWeight> (560)
372.8884

>  <Cat> (560)
S8483

>  <Name> (560)
CBL0137(CBL-0137)

>  <Synonyms> (560)
CBLC137, Curaxin 137

>  <Target> (560)
FACT,p53,NF-¦ÊB 

>  <Form> (560)
hydrochloride

>  <CAS> (560)
1197397-89-9

>  <URL> (560)
http://www.selleckchem.com/products/cbl0137-cbl-0137.html

$$$$

csChFnd80/10152113492D

  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> (561)
2547

>  <Formula> (561)
R

>  <Cat> (561)
S5104

>  <Name> (561)
Tea polyphenol

>  <Synonyms> (561)
N/A

>  <Target> (561)
Others

>  <CAS> (561)
84650-60-2

>  <URL> (561)
http://www.selleckchem.com/products/tea-polyphenol.html

$$$$
S5121 Phytol.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (562)
2549

>  <Formula> (562)
C20H40O

>  <MolWeight> (562)
296.531

>  <Cat> (562)
S5121

>  <Name> (562)
Phytol

>  <Synonyms> (562)
trans-Phytol

>  <Target> (562)
PPAR¦Á

>  <Form> (562)
free base

>  <CAS> (562)
150-86-7

>  <URL> (562)
http://www.selleckchem.com/products/phytol.html

$$$$
S5103 lutein.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (563)
2555

>  <Formula> (563)
C40H56O2

>  <MolWeight> (563)
568.87144

>  <Cat> (563)
S5103

>  <Name> (563)
lutein

>  <Synonyms> (563)
Xanthophyll, Xantofyl

>  <Target> (563)
Others

>  <Form> (563)
free base

>  <CAS> (563)
127-40-2

>  <URL> (563)
http://www.selleckchem.com/products/iutein.html

$$$$
S3770 Sodium Aescinate.cdx
csChFnd80/10152113492D

 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
    6.0622    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  2  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
    6.0622   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.9000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    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
    6.0622    3.5000    0.0000 C   0  0  2  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
    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  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    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
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    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    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
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 C   0  0  1  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
   15.7617   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.8000    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  2  0  0  0  0  0  0  0  0  0
   19.3990    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1865   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6114   10.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.6114   11.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    9.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4090   13.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   25.4612    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   22.0114   10.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0114   11.9000    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  6  0  0  0
  2  8  1  1  0  0  0
  6  9  1  1  0  0  0
  9 10  1  0  0  0  0
  4 11  1  1  0  0  0
  3 12  1  6  0  0  0
 13 11  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 16 23  1  1  0  0  0
 15 24  1  6  0  0  0
 14 25  1  1  0  0  0
 26 24  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  6  0  0  0
 30 33  1  1  0  0  0
 31 34  1  6  0  0  0
 35 23  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 50 51  1  0  0  0  0
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 52 46  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
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 55 56  1  0  0  0  0
 56 52  1  0  0  0  0
 36 57  1  1  0  0  0
 36 58  1  6  0  0  0
 58 59  1  0  0  0  0
 38 60  1  1  0  0  0
 37 61  1  6  0  0  0
 44 62  1  6  0  0  0
 43 63  1  1  0  0  0
 45 64  1  6  0  0  0
 52 65  1  1  0  0  0
 55 66  1  0  0  0  0
 55 67  1  0  0  0  0
 51 68  1  1  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
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 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
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 73 75  1  0  0  0  0
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 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  2  0  0  0  0
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 54 81  1  6  0  0  0
 50 81  1  6  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (564)
2563

>  <Formula> (564)
C54H83NaO23

>  <MolWeight> (564)
1123.21279

>  <Cat> (564)
S3770

>  <Name> (564)
Sodium Aescinate

>  <Synonyms> (564)
Escin sodium salt

>  <Target> (564)
Others

>  <Form> (564)
sodium salt

>  <CAS> (564)
20977-05-3

>  <URL> (564)
http://www.selleckchem.com/products/sodium-aescinate.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/10152113492D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5  8  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (565)
2565

>  <Formula> (565)
C10H14O

>  <MolWeight> (565)
150.21756

>  <Cat> (565)
S3788

>  <Name> (565)
Carvacrol

>  <Synonyms> (565)
cymophenol

>  <Target> (565)
Others

>  <Form> (565)
free base

>  <CAS> (565)
499-75-2

>  <URL> (565)
http://www.selleckchem.com/products/carvacrol.html

$$$$
S3753 L-Leucine.cdx
csChFnd80/10152113492D

  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
    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (566)
2568

>  <Formula> (566)
C6H13NO2

>  <MolWeight> (566)
131.17292

>  <Cat> (566)
S3753

>  <Name> (566)
L-Leucine

>  <Synonyms> (566)
(S)-Leucine, Leu

>  <Target> (566)
Others

>  <Form> (566)
free base

>  <CAS> (566)
61-90-5

>  <URL> (566)
http://www.selleckchem.com/products/l-leucine.html

$$$$
S3871 Muscone.cdx
csChFnd80/10152113492D

 17 17  0  0  0  0  0  0  0  0999 V2000
    5.2250    2.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389    3.1270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4454    2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    2.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    4.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    2.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454    4.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    3.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    0.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    3.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    0.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (567)
2571

>  <Formula> (567)
C16H30O

>  <MolWeight> (567)
238.4088

>  <Cat> (567)
S3871

>  <Name> (567)
Muscone

>  <Synonyms> (567)
3-Methylcyclopentadecanone, Methylexaltone

>  <Target> (567)
Immunology & Inflammation

>  <Form> (567)
free base

>  <CAS> (567)
541-91-3

>  <URL> (567)
http://www.selleckchem.com/products/muscone.html

$$$$
S5105 Proanthocyanidins.cdx
csChFnd80/10152113492D

 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
    7.8327    8.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006    4.3250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6406    6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (568)
2573

>  <Formula> (568)
C30H26O13

>  <MolWeight> (568)
594.51964

>  <Cat> (568)
S5105

>  <Name> (568)
Proanthocyanidins

>  <Synonyms> (568)
condensed tannins

>  <Target> (568)
others

>  <Form> (568)
free base

>  <CAS> (568)
20347-71-1

>  <URL> (568)
http://www.selleckchem.com/products/proanthocyanidins.html

$$$$
S3893 Bornyl acetate.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (569)
2574

>  <Formula> (569)
C12H20O2

>  <MolWeight> (569)
196.286

>  <Cat> (569)
S3893

>  <Name> (569)
Bornyl acetate

>  <Synonyms> (569)
 Isobornyl acetate, Bornyl acetic ether, 2-Camphanol acetate

>  <Target> (569)
Immunology & Inflammation

>  <Form> (569)
free base

>  <CAS> (569)
76-49-3

>  <URL> (569)
http://www.selleckchem.com/products/bornyl-acetate.html

$$$$
S3813 Bakuchiol.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (570)
2579

>  <Formula> (570)
C18H24O

>  <MolWeight> (570)
256.38256

>  <Cat> (570)
S3813

>  <Name> (570)
Bakuchiol

>  <Synonyms> (570)
(S)-(+)-Bakuchiol

>  <Target> (570)
Immunology & Inflammation related

>  <Form> (570)
free base

>  <CAS> (570)
10309-37-2

>  <URL> (570)
http://www.selleckchem.com/products/bakuchiol.html

$$$$
NSC319726.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (571)
2592

>  <Formula> (571)
C11H14N4S

>  <MolWeight> (571)
234.32066

>  <Cat> (571)
S7149

>  <Name> (571)
NSC319726

>  <Synonyms> (571)
N/A

>  <Target> (571)
p53

>  <Form> (571)
Free Base

>  <CAS> (571)
71555-25-4

>  <URL> (571)
http://www.selleckchem.com/products/nsc319726.html

$$$$
SKI II (SphK-I2).cdx
csChFnd80/10152113492D

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>  <Mol_ID> (572)
2597

>  <Formula> (572)
C15H11ClN2OS

>  <MolWeight> (572)
302.77864

>  <Cat> (572)
S7176

>  <Name> (572)
SKI II

>  <Synonyms> (572)
SphK-I2, Sphingosine Kinase Inhibitor 2

>  <Target> (572)
S1P Receptor

>  <Form> (572)
Free Base

>  <CAS> (572)
312636-16-1

>  <URL> (572)
http://www.selleckchem.com/products/ski-ii.html

$$$$
MEK162 (ARRY-438162).cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (573)
2601

>  <Formula> (573)
C17H15BrF2N4O3

>  <MolWeight> (573)
441.2268064

>  <Cat> (573)
S7007

>  <Name> (573)
Binimetinib (MEK162, ARRY-162, ARRY-438162)

>  <Synonyms> (573)
N/A

>  <Target> (573)
MEK

>  <Form> (573)
Free Base

>  <CAS> (573)
606143-89-9

>  <URL> (573)
http://www.selleckchem.com/products/mek162.html

$$$$
GSK2334470.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (574)
2604

>  <Formula> (574)
C25H34N8O

>  <MolWeight> (574)
462.59046

>  <Cat> (574)
S7087

>  <Name> (574)
GSK2334470

>  <Synonyms> (574)
N/A

>  <Target> (574)
PDK-1

>  <Form> (574)
Free Base

>  <CAS> (574)
1227911-45-6

>  <URL> (574)
http://www.selleckchem.com/products/gsk2334470.html

$$$$
TIC10.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (575)
2606

>  <Formula> (575)
C24H26N4O

>  <MolWeight> (575)
386.48944

>  <Cat> (575)
S7127

>  <Name> (575)
TIC10 analogue

>  <Synonyms> (575)
TRAIL-inducing Compound 10

>  <Target> (575)
Akt

>  <Form> (575)
Free Base

>  <CAS> (575)
41276-02-2

>  <URL> (575)
http://www.selleckchem.com/products/tic10.html

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/10152113492D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (576)
2608

>  <Formula> (576)
C16H10BrN3O2

>  <MolWeight> (576)
356.1735

>  <Cat> (576)
S7198

>  <Name> (576)
BIO

>  <Synonyms> (576)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime

>  <Target> (576)
GSK-3

>  <Form> (576)
Free Base

>  <CAS> (576)
667463-62-9

>  <URL> (576)
http://www.selleckchem.com/products/bio.html

$$$$

csChFnd80/10152113492D

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M  END
>  <Mol_ID> (577)
2609

>  <Formula> (577)
C18H19Na2O8P

>  <MolWeight> (577)
440.291961

>  <Cat> (577)
S7204

>  <Name> (577)
Fosbretabulin (Combretastatin A4 Phosphate, 

>  <Synonyms> (577)
N/A

>  <Target> (577)
Microtubule Associated

>  <Form> (577)
Disodium salt

>  <CAS> (577)
168555-66-6

>  <URL> (577)
http://www.selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-dis

$$$$
AZD2858.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (578)
2615

>  <Formula> (578)
C21H23N7O3S

>  <MolWeight> (578)
453.51742

>  <Cat> (578)
S7253

>  <Name> (578)
AZD2858

>  <Synonyms> (578)
N/A

>  <Target> (578)
GSK-3

>  <Form> (578)
Free Base

>  <CAS> (578)
486424-20-8

>  <URL> (578)
http://www.selleckchem.com/products/azd2858.html

$$$$
ZM39923 HCl.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (579)
2617

>  <Formula> (579)
C23H26ClNO

>  <MolWeight> (579)
367.91164

>  <Cat> (579)
S8004

>  <Name> (579)
ZM 39923 HCl

>  <Synonyms> (579)
N/A

>  <Target> (579)
JAK

>  <Form> (579)
HCl

>  <CAS> (579)
1021868-92-7

>  <URL> (579)
http://www.selleckchem.com/products/zm-39923-hcl.html

$$$$
dynasore .cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (580)
2618

>  <Formula> (580)
C18H14N2O4

>  <MolWeight> (580)
322.31476

>  <Cat> (580)
S8047

>  <Name> (580)
Dynasore

>  <Synonyms> (580)
N/A

>  <Target> (580)
Dynamin

>  <Form> (580)
Free Base

>  <CAS> (580)
304448-55-3

>  <URL> (580)
http://www.selleckchem.com/products/dynasore.html

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (581)
2623

>  <Formula> (581)
C26H27N5O5S2

>  <MolWeight> (581)
553.65308

>  <Cat> (581)
S7207

>  <Name> (581)
Ro 31-8220 Mesylate

>  <Synonyms> (581)
Bisindolylmaleimide IX Mesylate

>  <Target> (581)
PKC

>  <Form> (581)
Mesylate

>  <CAS> (581)
138489-18-6

>  <URL> (581)
http://www.selleckchem.com/products/ro-31-8220-mesylate.html

$$$$
CZC24832.cdx
csChFnd80/10152113492D

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PI3K

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Free Base

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1159824-67-5

>  <URL> (582)
http://www.selleckchem.com/products/czc24832.html

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XL388

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N/A

>  <Target> (583)
mTOR

>  <Form> (583)
Free Base

>  <CAS> (583)
1251156-08-7

>  <URL> (583)
http://www.selleckchem.com/products/xl388.html

$$$$
CO-1686(AVL-301).cdx
csChFnd80/10152113492D

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Rociletinib (CO-1686, AVL-301)

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CNX-419, AVL-301

>  <Target> (584)
EGFR

>  <Form> (584)
Free Base

>  <CAS> (584)
1374640-70-6

>  <URL> (584)
http://www.selleckchem.com/products/co-1686.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/10152113492D

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2633

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C24H27Cl2N5O

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472.41008

>  <Cat> (585)
S7306

>  <Name> (585)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (585)
BML-275,Compound C

>  <Target> (585)
AMPK

>  <Form> (585)
Dihydrochloride

>  <CAS> (585)
1219168-18-9

>  <URL> (585)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
Skepinone-L.cdx
csChFnd80/10152113492D

 31 34  0  0  0  0  0  0  0  0999 V2000
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  1  7  1  0  0  0  0
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M  END
>  <Mol_ID> (586)
2637

>  <Formula> (586)
C24H21F2NO4

>  <MolWeight> (586)
425.4246464

>  <Cat> (586)
S7214

>  <Name> (586)
Skepinone-L

>  <Synonyms> (586)
N/A

>  <Target> (586)
p38 MAPK

>  <Form> (586)
Free Base

>  <CAS> (586)
1221485-83-1

>  <URL> (586)
http://www.selleckchem.com/products/skepinone-l.html

$$$$
Carbenoxolone disodiuM.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (587)
2650

>  <Formula> (587)
C34H48Na2O7

>  <MolWeight> (587)
614.72026

>  <Cat> (587)
S4368

>  <Name> (587)
Carbenoxolone disodiuM

>  <Synonyms> (587)
N/A

>  <Target> (587)
Others

>  <Form> (587)
disodiuM

>  <CAS> (587)
7421-40-1

>  <URL> (587)
http://www.selleckchem.com/products/carbenoxolone-sodium.html

$$$$
pimozide.cdx
csChFnd80/10152113492D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (588)
2677

>  <Formula> (588)
C28H29F2N3O

>  <MolWeight> (588)
461.5461664

>  <Cat> (588)
S4358

>  <Name> (588)
pimozide

>  <Synonyms> (588)
N/A

>  <Target> (588)
Others

>  <Form> (588)
Free Base

>  <CAS> (588)
2062-78-4

>  <URL> (588)
http://www.selleckchem.com/products/pimozide.html

$$$$
XL019.cdx
csChFnd80/10152113492D

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JAK

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Free Base

>  <CAS> (589)
945755-56-6

>  <URL> (589)
http://www.selleckchem.com/products/xl019.html

$$$$
Mdivi-1.cdx
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Mdivi-1

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>  <Target> (590)
Dynamin

>  <Form> (590)
Free Base

>  <CAS> (590)
338967-87-6

>  <URL> (590)
http://www.selleckchem.com/products/mdivi-1.html

$$$$
Pacritinib (SB1518).cdx
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C28H32N4O3

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Pacritinib (SB1518)

>  <Synonyms> (591)
N/A

>  <Target> (591)
JAK

>  <Form> (591)
Free Base

>  <CAS> (591)
937272-79-2

>  <URL> (591)
http://www.selleckchem.com/products/pacritinib-sb1518.html

$$$$
JSH-23.cdx
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N/A

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NF-¦ÊB

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Free Base

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749886-87-1

>  <URL> (592)
http://www.selleckchem.com/products/jsh-23.html

$$$$
Sorafenib.cdx
csChFnd80/10152113492D

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>  <Target> (593)
Raf

>  <Form> (593)
Free Base

>  <CAS> (593)
284461-73-0

>  <URL> (593)
http://www.selleckchem.com/products/sorafenib.html

$$$$
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M  END
>  <Mol_ID> (594)
2713

>  <Formula> (594)
C21H21ClF3N7O3S

>  <MolWeight> (594)
543.9497496

>  <Cat> (594)
S7357

>  <Name> (594)
PF-562271 HCl

>  <Synonyms> (594)
N/A

>  <Target> (594)
FAK

>  <Form> (594)
Hydrochloride

>  <URL> (594)
http://www.selleckchem.com/products/pf-562271-hcl.html

$$$$
WZ4003.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (595)
2716

>  <Formula> (595)
C25H29ClN6O3

>  <MolWeight> (595)
496.98916

>  <Cat> (595)
S7317

>  <Name> (595)
WZ4003

>  <Synonyms> (595)
N/A

>  <Target> (595)
AMPK

>  <Form> (595)
Free Base

>  <CAS> (595)
1214265-58-3

>  <URL> (595)
http://www.selleckchem.com/products/wz4003.html

$$$$
Caffeic acid phenethyl ester(CAPE).cdx
csChFnd80/10152113492D

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>  <Mol_ID> (596)
2720

>  <Formula> (596)
C17H16O4

>  <MolWeight> (596)
284.30654

>  <Cat> (596)
S7414

>  <Name> (596)
Caffeic acid phenethyl ester(CAPE)

>  <Synonyms> (596)
CAPE, Phenylethyl Caffeate

>  <Target> (596)
NF-¦ÊB

>  <Form> (596)
Free Base

>  <CAS> (596)
104594-70-9

>  <URL> (596)
http://www.selleckchem.com/products/caffeic-acid-phenethyl-ester.html

$$$$
LGK-974.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (597)
2722

>  <Formula> (597)
C23H20N6O

>  <MolWeight> (597)
396.4445

>  <Cat> (597)
S7143

>  <Name> (597)
LGK-974

>  <Synonyms> (597)
N/A

>  <Target> (597)
Wnt/beta-catenin

>  <Form> (597)
Free Base

>  <CAS> (597)
1243244-14-5

>  <URL> (597)
http://www.selleckchem.com/products/lgk-974.html

$$$$
AZ20.cdx
csChFnd80/10152113492D

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1427782-89-5

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487021-52-3

>  <URL> (600)
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HSP

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>  <CAS> (607)
940289-57-6

>  <URL> (607)
http://www.selleckchem.com/products/ver-49009.html

$$$$
K-Ras(G12C) inhibitor 6.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (608)
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>  <Cat> (608)
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>  <Name> (608)
K-Ras(G12C) inhibitor 6

>  <Synonyms> (608)
N/A

>  <Target> (608)
Rho

>  <Form> (608)
Free Base

>  <CAS> (608)
No

>  <URL> (608)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-6.html

$$$$
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csChFnd80/10152113492D

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C11H9FN6

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CGP 57380

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N/A

>  <Target> (609)
MNK

>  <Form> (609)
Free Base

>  <CAS> (609)
522629-08-9

>  <URL> (609)
http://www.selleckchem.com/products/cgp57380.html

$$$$
PU-H71.cdx
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C18H21IN6O2S

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>  <Target> (610)
HSP 

>  <Form> (610)
Free Base

>  <CAS> (610)
873436-91-0

>  <URL> (610)
http://www.selleckchem.com/products/pu-h71.html

$$$$
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>  <Target> (611)
HSP

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>  <CAS> (611)
1253584-84-7

>  <URL> (611)
http://www.selleckchem.com/products/nms-e973.html

$$$$
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csChFnd80/10152113492D

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>  <Mol_ID> (619)
2797

>  <Formula> (619)
C22H26FN3O2

>  <MolWeight> (619)
383.4591432

>  <Cat> (619)
S7215

>  <Name> (619)
Losmapimod

>  <Synonyms> (619)
GW856553X, GW856553, GSK-AHAB

>  <Target> (619)
p38 MAPK

>  <Form> (619)
Free Base

>  <CAS> (619)
585543-15-3

>  <URL> (619)
http://www.selleckchem.com/products/losmapimod.html

$$$$
YH239-EE.cdx
csChFnd80/10152113492D

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2798

>  <Formula> (620)
C25H27Cl2N3O4

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>  <Cat> (620)
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YH239-EE

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N/A

>  <Target> (620)
Mdm2

>  <Form> (620)
Free Base

>  <CAS> (620)
1364488-67-4

>  <URL> (620)
http://www.selleckchem.com/products/yh239-ee.html

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ML323.cdx
csChFnd80/10152113492D

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ML323

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DUB

>  <Form> (621)
Free Base

>  <CAS> (621)
1572414-83-5

>  <URL> (621)
http://www.selleckchem.com/products/ml323.html

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IOX1.cdx
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Histone demethylases

>  <Form> (622)
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>  <CAS> (622)
5852-78-8

>  <URL> (622)
http://www.selleckchem.com/products/iox1.html

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M  END
>  <Mol_ID> (624)
2803

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C19H17ClN2O5

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388.80168

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S7459

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VER-50589

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N/A

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HSP (e.g. HSP90)

>  <Form> (624)
Free Base

>  <CAS> (624)
747413-08-7

>  <URL> (624)
http://www.selleckchem.com/products/ver-50589.html

$$$$
AZD1208.cdx
csChFnd80/10152113492D

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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
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  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
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 10 14  1  1  0  0  0
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M  END
>  <Mol_ID> (625)
2808

>  <Formula> (625)
C21H21N3O2S

>  <MolWeight> (625)
379.47534

>  <Cat> (625)
S7104

>  <Name> (625)
AZD1208

>  <Synonyms> (625)
N/A

>  <Target> (625)
Pim

>  <Form> (625)
Free Base

>  <CAS> (625)
1204144-28-4

>  <URL> (625)
http://www.selleckchem.com/products/azd-1208.html

$$$$
INH1.cdx
csChFnd80/10152113492D

 22 24  0  0  0  0  0  0  0  0999 V2000
   10.2099    1.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (626)
2809

>  <Formula> (626)
C18H16N2OS

>  <MolWeight> (626)
308.39744

>  <Cat> (626)
S7493

>  <Name> (626)
INH1

>  <Synonyms> (626)
N/A

>  <Target> (626)
Microtubule Associated

>  <Form> (626)
Free Base

>  <CAS> (626)
313553-47-8

>  <URL> (626)
http://www.selleckchem.com/products/inh1.html

$$$$
CX-6258 HCl .cdx
csChFnd80/10152113492D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (627)
2811

>  <Formula> (627)
C26H25Cl2N3O3

>  <MolWeight> (627)
498.401

>  <Cat> (627)
S7041

>  <Name> (627)
CX-6258 HCl

>  <Synonyms> (627)
N/A

>  <Target> (627)
Pim

>  <Form> (627)
Hydrochloride

>  <CAS> (627)
1353859-00-3

>  <URL> (627)
http://www.selleckchem.com/products/CX-6258.html

$$$$
XMD8-92.cdx
csChFnd80/10152113492D

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686770-61-6

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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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108409-83-2

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http://www.selleckchem.com/products/fh535.html

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N/A

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ERK

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Free Base

>  <CAS> (633)
865362-74-9

>  <URL> (633)
http://www.selleckchem.com/products/fr180204.html

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HO-3867.cdx
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C28H30F2N2O2

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HO-3867

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STAT

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Free Base

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1172133-28-6

>  <URL> (634)
http://www.selleckchem.com/products/ho-3867.html

$$$$
PD173955 .cdx
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http://www.selleckchem.com/products/pd173955.html

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M  END
>  <Mol_ID> (636)
2842

>  <Formula> (636)
C26H26F3N7O2

>  <MolWeight> (636)
525.5255496

>  <Cat> (636)
S7309

>  <Name> (636)
BAY 87-2243

>  <Synonyms> (636)
N/A

>  <Target> (636)
HIF

>  <Form> (636)
Free Base

>  <CAS> (636)
1227158-85-1

>  <URL> (636)
http://www.selleckchem.com/products/bay-87-2243.html

$$$$
K-Ras(G12C) inhibitor 9.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (637)
2844

>  <Formula> (637)
C16H21ClIN3O4S

>  <MolWeight> (637)
513.77811

>  <Cat> (637)
S7332

>  <Name> (637)
K-Ras(G12C) inhibitor 9

>  <Synonyms> (637)
N/A

>  <Target> (637)
Rho

>  <Form> (637)
Free Base

>  <CAS> (637)
1469337-91-4

>  <URL> (637)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor9.html

$$$$
SH-4-54.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (638)
2845

>  <Formula> (638)
C29H27F5N2O5S

>  <MolWeight> (638)
610.592096

>  <Cat> (638)
S7337

>  <Name> (638)
SH-4-54

>  <Synonyms> (638)
N/A

>  <Target> (638)
STAT

>  <Form> (638)
Free Base

>  <CAS> (638)
1456632-40-8

>  <URL> (638)
http://www.selleckchem.com/products/sh-4-54.html

$$$$
Zotarolimus.cdx
csChFnd80/10152113492D

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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (639)
2847

>  <Formula> (639)
C52H79N5O12

>  <MolWeight> (639)
966.20996

>  <Cat> (639)
S7091

>  <Name> (639)
Zotarolimus (ABT-578)

>  <Synonyms> (639)
N/A

>  <Target> (639)
mTOR

>  <Form> (639)
Free Base

>  <CAS> (639)
221877-54-9

>  <URL> (639)
http://www.selleckchem.com/products/zotarolimus-abt-578.html

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/10152113492D

 23 25  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  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
  5 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  6  1  0  0  0  0
  4 15  2  0  0  0  0
  3 16  2  0  0  0  0
 12 17  1  0  0  0  0
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M  END
>  <Mol_ID> (640)
2853

>  <Formula> (640)
C19H17NO3

>  <MolWeight> (640)
307.34318

>  <Cat> (640)
S7310

>  <Name> (640)
SF1670 (PTEN inhibitor)

>  <Synonyms> (640)
N/A

>  <Target> (640)
PTEN

>  <Form> (640)
Free Base

>  <CAS> (640)
345630-40-2

>  <URL> (640)
http://www.selleckchem.com/products/sf1670.html

$$$$
IM-12.cdx
csChFnd80/10152113492D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.2846    4.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3515    5.5945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    2.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3564    0.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151    0.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1196    2.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7806    1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2451    6.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9122    2.6242    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  2  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 10  1  0  0  0  0
 10  6  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 14 19  2  0  0  0  0
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 21 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <Mol_ID> (641)
2854

>  <Formula> (641)
C22H20FN3O2

>  <MolWeight> (641)
377.4115032

>  <Cat> (641)
S7566

>  <Name> (641)
IM-12

>  <Synonyms> (641)
N/A

>  <Target> (641)
GSK-3

>  <Form> (641)
Free Base

>  <CAS> (641)
1129669-05-1

>  <URL> (641)
http://www.selleckchem.com/products/im-12.html

$$$$
deltarasin.cdx
csChFnd80/10152113492D

 46 53  0  0  0  0  0  0  0  0999 V2000
   17.0280    2.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7392    3.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4084    3.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4028    1.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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 30 23  1  0  0  0  0
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 31 32  1  0  0  0  0
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 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
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 46 34  1  0  0  0  0
M  END
>  <Mol_ID> (642)
2855

>  <Formula> (642)
C40H37N5O

>  <MolWeight> (642)
603.75468

>  <Cat> (642)
S7224

>  <Name> (642)
Deltarasin

>  <Synonyms> (642)
N/A

>  <Target> (642)
PDE

>  <Form> (642)
Free Base

>  <CAS> (642)
1440898-61-2

>  <URL> (642)
http://www.selleckchem.com/products/deltarasin.html

$$$$
Amifostine .cdx
csChFnd80/10152113492D

 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
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  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (643)
2857

>  <Formula> (643)
C5H21N2O6PS

>  <MolWeight> (643)
268.268801

>  <Cat> (643)
S4298

>  <Name> (643)
Amifostine

>  <Synonyms> (643)
N/A

>  <Target> (643)
Others

>  <Form> (643)
Trihydrate

>  <CAS> (643)
112901-68-5

>  <URL> (643)
http://www.selleckchem.com/products/amifostine.html

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/10152113492D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (644)
2858

>  <Formula> (644)
C20H18FN5O2

>  <MolWeight> (644)
379.3876232

>  <Cat> (644)
S7097

>  <Name> (644)
HSP990 (NVP-HSP990)

>  <Synonyms> (644)
N/A

>  <Target> (644)
HSP (e.g. HSP90)

>  <Form> (644)
Free Base

>  <CAS> (644)
934343-74-5

>  <URL> (644)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

$$$$
6H05.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (645)
2864

>  <Formula> (645)
C22H31ClF3N3O4S3

>  <MolWeight> (645)
590.1424496

>  <Cat> (645)
S7330

>  <Name> (645)
6H05

>  <Synonyms> (645)
N/A

>  <Target> (645)
Rho

>  <Form> (645)
Free Base

>  <CAS> (645)
No

>  <URL> (645)
http://www.selleckchem.com/products/6h05.html

$$$$
ARQ 621.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (646)
2866

>  <Formula> (646)
C28H24Cl2FN5O2

>  <MolWeight> (646)
552.4268632

>  <Cat> (646)
S7355

>  <Name> (646)
ARQ 621

>  <Synonyms> (646)
N/A

>  <Target> (646)
Kinesin

>  <Form> (646)
Free Base

>  <CAS> (646)
1095253-39-6

>  <URL> (646)
http://www.selleckchem.com/products/arq-621.html

$$$$
filgotinib.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (647)
2872

>  <Formula> (647)
C21H23N5O3S

>  <MolWeight> (647)
425.50402

>  <Cat> (647)
S7605

>  <Name> (647)
Filgotinib£¨GLPG0643)

>  <Synonyms> (647)
N/A

>  <Target> (647)
JAK

>  <Form> (647)
Free Base

>  <CAS> (647)
1206161-97-8

>  <URL> (647)
http://www.selleckchem.com/products/filgotinib.html

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/10152113492D

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   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
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  2 10  1  0  0  0  0
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M  END
>  <Mol_ID> (648)
2878

>  <Formula> (648)
C15H17ClIN3O3

>  <MolWeight> (648)
449.67125

>  <Cat> (648)
S7331

>  <Name> (648)
K-Ras(G12C) inhibitor 12

>  <Synonyms> (648)
N/A

>  <Target> (648)
Rho

>  <Form> (648)
Free Base

>  <CAS> (648)
1469337-95-8

>  <URL> (648)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-12.html

$$$$
Abscisic acid.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (649)
2882

>  <Formula> (649)
C15H20O4

>  <MolWeight> (649)
264.3169

>  <Cat> (649)
S7594

>  <Name> (649)
Abscisic Acid (Dormin)

>  <Synonyms> (649)
Abscisin II

>  <Target> (649)
Others

>  <Form> (649)
Free Base

>  <CAS> (649)
21293-29-8

>  <URL> (649)
http://www.selleckchem.com/products/abscisic-acid-dormin.html

$$$$
URMC-099.cdx
csChFnd80/10152113492D

 32 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (650)
2888

>  <Formula> (650)
C27H27N5

>  <MolWeight> (650)
421.53678

>  <Cat> (650)
S7343

>  <Name> (650)
URMC-099

>  <Synonyms> (650)
N/A

>  <Target> (650)
Others

>  <Form> (650)
Free Base

>  <CAS> (650)
1229582-33-5

>  <URL> (650)
http://www.selleckchem.com/products/urmc-099.html

$$$$
VS-5584 (SB2343).cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (651)
2901

>  <Formula> (651)
C17H22N8O

>  <MolWeight> (651)
354.40958

>  <Cat> (651)
S7016

>  <Name> (651)
VS-5584 (SB2343)

>  <Synonyms> (651)
N/A

>  <Target> (651)
PI3K

>  <Form> (651)
Free Base

>  <CAS> (651)
1246560-33-7

>  <URL> (651)
http://www.selleckchem.com/products/vs-5584-sb2343.html

$$$$
GF 109203X(G 6850).cdx
csChFnd80/10152113492D

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Bisindolylmaleimide I (GF109203X)

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GO 6850

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PKC

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Free Base

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133052-90-1

>  <URL> (652)
http://www.selleckchem.com/products/gf109203x.html

$$$$
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C30H30Cl2N4O4

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Nutlin-3b

>  <Synonyms> (653)
(+)-Nutlin-3

>  <Target> (653)
Mdm2

>  <Form> (653)
Free Base

>  <CAS> (653)
675576-97-3

>  <URL> (653)
http://www.selleckchem.com/products/nutlin-3b.html

$$$$
Cerdulatinib (PRT-062070).cdx
csChFnd80/10152113492D

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C20H28ClN7O3S

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Cerdulatinib (PRT062070, PRT2070)

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N/A

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JAK

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Hydrochloride

>  <CAS> (654)
1369761-01-2

>  <URL> (654)
http://www.selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

$$$$
DTP3.cdx
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DTP3

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>  <Target> (655)
JNK

>  <Form> (655)
Free Base

>  <CAS> (655)
no

>  <URL> (655)
http://www.selleckchem.com/products/dtp3.html

$$$$
ML141.cdx
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M  END
>  <Mol_ID> (656)
2928

>  <Formula> (656)
C22H21N3O3S

>  <MolWeight> (656)
407.48544

>  <Cat> (656)
S7686

>  <Name> (656)
ML141

>  <Synonyms> (656)
CID-2950007

>  <Target> (656)
Rho

>  <Form> (656)
Free Base

>  <CAS> (656)
71203-35-5

>  <URL> (656)
http://www.selleckchem.com/products/ml141.html

$$$$
Reversine.cdx
csChFnd80/10152113492D

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  4  7  1  0  0  0  0
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 18 13  1  0  0  0  0
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 29 11  1  0  0  0  0
M  END
>  <Mol_ID> (657)
2933

>  <Formula> (657)
C21H27N7O

>  <MolWeight> (657)
393.48538

>  <Cat> (657)
S7588

>  <Name> (657)
Reversine

>  <Synonyms> (657)
N/A

>  <Target> (657)
Adenosine Receptor

>  <Form> (657)
Free Base

>  <CAS> (657)
656820-32-5

>  <URL> (657)
http://www.selleckchem.com/products/reversine.html

$$$$
Piperlongumine.cdx
csChFnd80/10152113492D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (658)
2936

>  <Formula> (658)
C17H19NO5

>  <MolWeight> (658)
317.33646

>  <Cat> (658)
S7551

>  <Name> (658)
Piperlongumine

>  <Synonyms> (658)
PPLGM

>  <Target> (658)
ROS,CRM

>  <Form> (658)
Free Base

>  <CAS> (658)
20069-09-4

>  <URL> (658)
http://www.selleckchem.com/products/piperlongumine.html

$$$$
AT13148.cdx
csChFnd80/10152113492D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (659)
2937

>  <Formula> (659)
C17H16ClN3O

>  <MolWeight> (659)
313.78144

>  <Cat> (659)
S7563

>  <Name> (659)
AT13148

>  <Synonyms> (659)
N/A

>  <Target> (659)
Akt

>  <Form> (659)
Free Base

>  <CAS> (659)
1056901-62-2

>  <URL> (659)
http://www.selleckchem.com/products/at13148.html

$$$$
PF-431396.cdx
csChFnd80/10152113492D

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>  <Target> (660)
FAK

>  <Form> (660)
Free Base

>  <CAS> (660)
717906-29-1

>  <URL> (660)
http://www.selleckchem.com/products/pf-431396.html

$$$$
PND-1186 (VS-471).cdx
csChFnd80/10152113492D

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>  <Mol_ID> (661)
2941

>  <Formula> (661)
C25H26F3N5O3

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>  <Cat> (661)
S7653

>  <Name> (661)
PND-1186 (VS-4718)

>  <Synonyms> (661)
SR-2156

>  <Target> (661)
FAK

>  <Form> (661)
Free Base

>  <CAS> (661)
1061353-68-1

>  <URL> (661)
http://www.selleckchem.com/products/pnd-1186-vs-4718.html

$$$$
Defactinib.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (662)
2942

>  <Formula> (662)
C20H21F3N8O3S

>  <MolWeight> (662)
510.4927496

>  <Cat> (662)
S7654

>  <Name> (662)
Defactinib (VS-6063, PF-04554878)

>  <Synonyms> (662)
VS-6063, PF-04554878

>  <Target> (662)
FAK

>  <Form> (662)
Free Base

>  <CAS> (662)
1073154-85-4

>  <URL> (662)
http://www.selleckchem.com/products/defactinib.html

$$$$
TAI-1.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (663)
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>  <Formula> (663)
C24H21N3O3S

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TAI-1

>  <Synonyms> (663)
N/A

>  <Target> (663)
Microtubule Associated

>  <Form> (663)
Free Base

>  <CAS> (663)
1334921-03-7

>  <URL> (663)
http://www.selleckchem.com/products/tai-1.html

$$$$
Poziotinib (HM781-36B, NOV120101).cdx
csChFnd80/10152113492D

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$$$$
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LY2584702 tosylate

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Free Base

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1082949-68-5

>  <URL> (670)
http://www.selleckchem.com/products/ly2584702-tosylate.html

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603288-22-8

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>  <Target> (672)
Integrin

>  <Form> (672)
Free Base

>  <CAS> (672)
205678-31-5

>  <URL> (672)
http://www.selleckchem.com/products/sb273005.html

$$$$
Docetaxel Trihydrate.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (673)
2983

>  <Formula> (673)
C43H59NO17

>  <MolWeight> (673)
861.92506

>  <Cat> (673)
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>  <Name> (673)
Docetaxel Trihydrate

>  <Synonyms> (673)
RP56976 (NSC 628503) Trihydrate

>  <Target> (673)
Microtubule Associated

>  <Form> (673)
Trihydrate

>  <CAS> (673)
148408-66-6

>  <URL> (673)
http://www.selleckchem.com/products/docetaxel-trihydrate.html

$$$$
LM-3573.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (674)
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Dasatinib Monohydrate

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BMS-354825 Monohydrate

>  <Target> (674)
Src

>  <Form> (674)
Monohydrate

>  <CAS> (674)
863127-77-9

>  <URL> (674)
http://www.selleckchem.com/products/dasatinib-monohydrate.html

$$$$
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csChFnd80/10152113492D

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C22H23N3O4

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>  <Cat> (675)
S7786

>  <Name> (675)
Erlotinib

>  <Synonyms> (675)
CP358774, NSC 718781

>  <Target> (675)
EGFR

>  <Form> (675)
Free Base

>  <CAS> (675)
183321-74-6

>  <URL> (675)
http://www.selleckchem.com/products/erlotinib.html

$$$$
CL-387785.cdx
csChFnd80/10152113492D

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2992

>  <Formula> (676)
C18H13BrN4O

>  <MolWeight> (676)
381.22602

>  <Cat> (676)
S7557

>  <Name> (676)
CL-387785 (EKI-785)

>  <Synonyms> (676)
N/A

>  <Target> (676)
EGFR

>  <Form> (676)
Free Base

>  <CAS> (676)
194423-06-8

>  <URL> (676)
http://www.selleckchem.com/products/cl-387785-eki-785.html

$$$$
SAR405838 (MI-773).cdx
csChFnd80/10152113492D

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2996

>  <Formula> (677)
C29H34Cl2FN3O3

>  <MolWeight> (677)
562.5029632

>  <Cat> (677)
S7649

>  <Name> (677)
MI-773 (SAR405838)

>  <Synonyms> (677)
N/A

>  <Target> (677)
Mdm2

>  <Form> (677)
Free Base

>  <CAS> (677)
1303607-60-4

>  <URL> (677)
http://www.selleckchem.com/products/mi-773-sar405838.html

$$$$
FRAX597.cdx
csChFnd80/10152113492D

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>  <Formula> (678)
C29H28ClN7OS

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>  <Cat> (678)
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>  <Name> (678)
FRAX597

>  <Synonyms> (678)
N/A

>  <Target> (678)
PAK

>  <Form> (678)
Free Base

>  <CAS> (678)
1286739-19-2

>  <URL> (678)
http://www.selleckchem.com/products/frax597.html

$$$$
Combretastatin A4.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (679)
3000

>  <Formula> (679)
C18H20O5

>  <MolWeight> (679)
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>  <Cat> (679)
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>  <Name> (679)
Combretastatin A4

>  <Synonyms> (679)
N/A

>  <Target> (679)
Microtubule Associated

>  <Form> (679)
Free Base

>  <CAS> (679)
117048-59-6

>  <URL> (679)
http://www.selleckchem.com/products/combretastatin-a4.html

$$$$
SRT2104 (GSK2245840).cdx
csChFnd80/10152113492D

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SRT2104 (GSK2245840)

>  <Synonyms> (680)
N/A

>  <Target> (680)
Sirtuin

>  <Form> (680)
Free Base

>  <CAS> (680)
1093403-33-8

>  <URL> (680)
http://www.selleckchem.com/products/srt2104-gsk2245840.html

$$$$
Afatinib dimaleate.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (681)
3005

>  <Formula> (681)
C32H33ClFN5O11

>  <MolWeight> (681)
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>  <Cat> (681)
S7810

>  <Name> (681)
Afatinib (BIBW2992) Dimaleate

>  <Synonyms> (681)
N/A

>  <Target> (681)
EGFR

>  <Form> (681)
Dimaleate

>  <CAS> (681)
850140-73-7

>  <URL> (681)
http://www.selleckchem.com/products/afatinib-bibw2992-dimaleate.html

$$$$
Afuresertib £¨GSK2110183).cdx
csChFnd80/10152113492D

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>  <Mol_ID> (682)
3008

>  <Formula> (682)
C18H17Cl2FN4OS

>  <MolWeight> (682)
427.3231832

>  <Cat> (682)
S7521

>  <Name> (682)
Afuresertib (GSK2110183)

>  <Synonyms> (682)
N/A

>  <Target> (682)
Akt

>  <Form> (682)
Free Base

>  <CAS> (682)
1047644-62-1

>  <URL> (682)
http://www.selleckchem.com/products/afuresertib-gsk2110183.html

$$$$
GNE-317.cdx
csChFnd80/10152113492D

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>  <URL> (683)
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Anisomycin.cdx
csChFnd80/10152113492D

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Flagecidin 

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JNK

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Free Base

>  <CAS> (684)
22862-76-6

>  <URL> (684)
http://www.selleckchem.com/products/anisomycin.html

$$$$
MHY1485.cdx
csChFnd80/10152113492D

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mTOR

>  <Form> (685)
Free Base

>  <CAS> (685)
326914-06-1

>  <URL> (685)
http://www.selleckchem.com/products/mhy1485.html

$$$$
ERK5-IN-1.cdx
csChFnd80/10152113492D

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Src

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Free Base

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330161-87-0

>  <URL> (687)
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HSP (e.g. HSP90)

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Free Base

>  <CAS> (688)
218924-25-5

>  <URL> (688)
http://www.selleckchem.com/products/knk437.html

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cyclo(RGDfK).cdx
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Cyclo (-RGDfK)

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N/A

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Integrin

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Free Base

>  <CAS> (689)
161552-03-0

>  <URL> (689)
http://www.selleckchem.com/products/cyclo-rgdfk.html

$$$$
XL147.cdx
csChFnd80/10152113492D

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Pilaralisib (XL147)

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PI3K

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Free Base

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934526-89-3

>  <URL> (690)
http://www.selleckchem.com/products/pilaralisib-xl147.html

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p38 MAPK

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Free Base

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945614-12-0

>  <URL> (691)
http://www.selleckchem.com/products/pexmetinib-arry-614.html

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csChFnd80/10152113492D

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C23H29FN6O

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S7842

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LY3009120

>  <Synonyms> (692)
N/A

>  <Target> (692)
Raf

>  <Form> (692)
Free Base

>  <CAS> (692)
1454682-72-4

>  <URL> (692)
http://www.selleckchem.com/products/ly3009120.html

$$$$
HTH-01-015.cdx
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3034

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AMPK

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Free Base

>  <CAS> (693)
1613724-42-7

>  <URL> (693)
http://www.selleckchem.com/products/hth-01-015.html

$$$$
GDC-0973(XL518,RG7420.cdx
csChFnd80/10152113492D

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XL518

>  <Target> (694)
MEK

>  <Form> (694)
Free Base

>  <CAS> (694)
934660-93-2

>  <URL> (694)
http://www.selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

$$$$
BVD-523.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (695)
3037

>  <Formula> (695)
C21H22Cl2N4O2

>  <MolWeight> (695)
433.33098

>  <Cat> (695)
S7854

>  <Name> (695)
Ulixertinib (BVD-523, VRT752271)

>  <Synonyms> (695)
N/A

>  <Target> (695)
ERK

>  <Form> (695)
Free Base

>  <CAS> (695)
869886-67-9

>  <URL> (695)
http://www.selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
Dorsomorphin.cdx
csChFnd80/10152113492D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (696)
3040

>  <Formula> (696)
C24H25N5O

>  <MolWeight> (696)
399.4882

>  <Cat> (696)
S7840

>  <Name> (696)
Dorsomorphin (Compound C)

>  <Synonyms> (696)
Compound C, BML-275

>  <Target> (696)
AMPK

>  <Form> (696)
Free Base

>  <CAS> (696)
866405-64-3

>  <URL> (696)
http://www.selleckchem.com/products/dorsomorphin.html

$$$$
E3330.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (697)
3042

>  <Formula> (697)
C21H30O6

>  <MolWeight> (697)
378.4593

>  <Cat> (697)
S7445

>  <Name> (697)
E3330

>  <Synonyms> (697)
N/A

>  <Target> (697)
DNA/RNA Synthesis

>  <Form> (697)
Free Base

>  <CAS> (697)
136164-66-4

>  <URL> (697)
http://www.selleckchem.com/products/e3330.html

$$$$
Cilengitide (EMD 121974).cdx
csChFnd80/10152113492D

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>  <Mol_ID> (698)
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>  <Formula> (698)
C29H41F3N8O9

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S7077

>  <Name> (698)
Cilengitide trifluoroacetate

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EMD 121974, NSC 707544

>  <Target> (698)
Integrin

>  <Form> (698)
Trifluoroacetat

>  <CAS> (698)
188968-51-6

>  <URL> (698)
http://www.selleckchem.com/products/cilengitide-emd-121974-nsc-707544.html

$$$$

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>  <Mol_ID> (699)
3047

>  <Formula> (699)
C26H28N4O3

>  <MolWeight> (699)
444.52552

>  <Cat> (699)
S7921

>  <Name> (699)
DEL-22379

>  <Synonyms> (699)
N/A

>  <Target> (699)
ERK

>  <Form> (699)
Free Base

>  <CAS> (699)
181223-80-3

>  <URL> (699)
http://www.selleckchem.com/products/del-22379.html

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>  <Formula> (700)
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>  <MolWeight> (700)
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>  <Cat> (700)
S7977

>  <Name> (700)
Napabucasin

>  <Synonyms> (700)
N/A

>  <Target> (700)
STAT

>  <Form> (700)
Free Base

>  <CAS> (700)
83280-65-3

>  <URL> (700)
http://www.selleckchem.com/products/napabucasin-bbi608.html

$$$$
RG7112 (RO5045337).cdx
csChFnd80/10152113492D

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>  <Mol_ID> (701)
3052

>  <Formula> (701)
C38H48Cl2N4O4S

>  <MolWeight> (701)
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>  <Cat> (701)
S7030

>  <Name> (701)
RG7112 (RO5045337)

>  <Synonyms> (701)
RO5045337

>  <Target> (701)
Mdm2

>  <Form> (701)
Free Base

>  <CAS> (701)
939981-39-2

>  <URL> (701)
http://www.selleckchem.com/products/rg-7112.html

$$$$
ASP015K.cdx
csChFnd80/10152113492D

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>  <Formula> (702)
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>  <Cat> (702)
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>  <Name> (702)
Peficitinib (ASP015K, JNJ-54781532)

>  <Synonyms> (702)
N/A

>  <Target> (702)
JAK

>  <Form> (702)
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http://www.selleckchem.com/products/peficitinb-asp015k-jnj-54781532.html

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1108743-60-7

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946128-88-7

>  <URL> (704)
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AMPK

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1346607-05-3

>  <URL> (706)
http://www.selleckchem.com/products/gsk621.html

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Dehydrogenase

>  <Form> (707)
Free Base

>  <CAS> (707)
1802088-50-1

>  <URL> (707)
http://www.selleckchem.com/products/nct-501.html

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SW033291

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N/A

>  <Target> (708)
Dehydrogenase

>  <Form> (708)
Free Base

>  <CAS> (708)
459147-39-8

>  <URL> (708)
http://www.selleckchem.com/products/sw033291.html

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>  <Name> (709)
Decernotinib (VX-509)

>  <Synonyms> (709)
N/A

>  <Target> (709)
JAK

>  <Form> (709)
Free Base

>  <CAS> (709)
944842-54-0

>  <URL> (709)
http://www.selleckchem.com/products/decernotinib-vx-509.html

$$$$
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ERK

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>  <URL> (710)
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M  END
>  <Mol_ID> (711)
3081

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C22H23ClFN5O3

>  <MolWeight> (711)
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>  <Cat> (711)
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AZD3759

>  <Synonyms> (711)
N/A

>  <Target> (711)
EGFR

>  <Form> (711)
Free Base

>  <CAS> (711)
1626387-80-1

>  <URL> (711)
http://www.selleckchem.com/products/azd3759.html

$$$$
Voxtalisib (XL765, SAR245409).cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (712)
3083

>  <Formula> (712)
C13H14N6O

>  <MolWeight> (712)
270.28986

>  <Cat> (712)
S7646

>  <Name> (712)
Voxtalisib (XL765, SAR245409)

>  <Synonyms> (712)
N/A

>  <Target> (712)
PI3K

>  <Form> (712)
Free Base

>  <CAS> (712)
934493-76-2

>  <URL> (712)
http://www.selleckchem.com/products/voxtalisib-xl765-sar245409.html

$$$$
LJI308.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (713)
3087

>  <Formula> (713)
C21H18F2N2O2

>  <MolWeight> (713)
368.3766264

>  <Cat> (713)
S7871

>  <Name> (713)
LJI308

>  <Synonyms> (713)
N/A

>  <Target> (713)
S6 Kinase

>  <Form> (713)
Free Base

>  <CAS> (713)
1627709-94-7

>  <URL> (713)
http://www.selleckchem.com/products/lji308.html

$$$$
Radotinib (IY-5511).cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (714)
3089

>  <Formula> (714)
C27H21F3N8O

>  <MolWeight> (714)
530.5038496

>  <Cat> (714)
S8134

>  <Name> (714)
Radotinib

>  <Synonyms> (714)
IY-5511

>  <Target> (714)
Bcr-Abl

>  <Form> (714)
Free Base

>  <CAS> (714)
926037-48-1

>  <URL> (714)
http://www.selleckchem.com/products/radotinib.html

$$$$
Ripasudil (K-115) hydrochloride dihydrate.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (715)
3090

>  <Formula> (715)
C15H23ClFN3O4S

>  <MolWeight> (715)
395.8772232

>  <Cat> (715)
S7995

>  <Name> (715)
Ripasudil (K-115)

>  <Synonyms> (715)
N/A

>  <Target> (715)
ROCK

>  <Form> (715)
Hydrochloride dihydrate

>  <CAS> (715)
887375-67-9

>  <URL> (715)
http://www.selleckchem.com/products/ripasudil-k-115.html

$$$$
GNF-7.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (716)
3095

>  <Formula> (716)
C28H24F3N7O2

>  <MolWeight> (716)
547.5310696

>  <Cat> (716)
S8140

>  <Name> (716)
GNF-7

>  <Synonyms> (716)
N/A

>  <Target> (716)
Bcr-Abl

>  <Form> (716)
Free Base

>  <CAS> (716)
839706-07-9

>  <URL> (716)
http://www.selleckchem.com/products/gnf-7.html

$$$$
NSC59984.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (717)
3096

>  <Formula> (717)
C12H15N3O4

>  <MolWeight> (717)
265.2652

>  <Cat> (717)
S8106

>  <Name> (717)
NSC59984

>  <Synonyms> (717)
N/A

>  <Target> (717)
p53

>  <Form> (717)
Free Base

>  <CAS> (717)
803647-40-7

>  <URL> (717)
http://www.selleckchem.com/products/nsc59984.html

$$$$
Cucurbitacin B.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (718)
3097

>  <Formula> (718)
C32H46O8

>  <MolWeight> (718)
558.70284

>  <Cat> (718)
S8165

>  <Name> (718)
Cucurbitacin B

>  <Synonyms> (718)
N/A

>  <Target> (718)
Microtubule Associated

>  <Form> (718)
Free Base

>  <CAS> (718)
6199-67-3

>  <URL> (718)
http://www.selleckchem.com/products/cucurbitacin-b.html

$$$$
KD025 (SLx-2119).cdx
csChFnd80/10152113492D

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KD025 (SLx-2119)

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N/A

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ROCK

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Free Base

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911417-87-3

>  <URL> (719)
http://www.selleckchem.com/products/kd025-(slx-2119).html

$$$$
STA-21.cdx
csChFnd80/10152113492D

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C19H14O4

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N/A

>  <Target> (720)
STAT

>  <Form> (720)
Free Base

>  <CAS> (720)
111540-00-2

>  <URL> (720)
http://www.selleckchem.com/products/sta-21.html

$$$$
CC-223.cdx
csChFnd80/10152113492D

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3111

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CC-223

>  <Synonyms> (721)
N/A

>  <Target> (721)
mTOR

>  <Form> (721)
Free Base

>  <CAS> (721)
1228013-30-6

>  <URL> (721)
http://www.selleckchem.com/products/cc-223.html

$$$$
Chaetocin.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (722)
3112

>  <Formula> (722)
C30H28N6O6S4

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>  <Cat> (722)
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>  <Name> (722)
Chaetocin

>  <Synonyms> (722)
N/A

>  <Target> (722)
Histone Methyltransferase

>  <Form> (722)
Free Base

>  <CAS> (722)
28097-03-2

>  <URL> (722)
http://www.selleckchem.com/products/chaetocin.html

$$$$
BEC Hydrochloride.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (723)
3114

>  <Formula> (723)
C5H13BClNO4S

>  <MolWeight> (723)
229.49002

>  <Cat> (723)
S7929

>  <Name> (723)
BEC Hydrochloride

>  <Synonyms> (723)
N/A

>  <Target> (723)
Others

>  <Form> (723)
hydrochloride salt

>  <CAS> (723)
222638-67-7

>  <URL> (723)
http://www.selleckchem.com/products/bec-hydrochloride.html

$$$$
LJH685.cdx
csChFnd80/10152113492D

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3117

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C22H21F2N3O

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LJH685

>  <Synonyms> (724)
N/A

>  <Target> (724)
S6 Kinase

>  <Form> (724)
Free Base

>  <CAS> (724)
1627710-50-2

>  <URL> (724)
http://www.selleckchem.com/products/ljh685.html

$$$$
GSK2141795.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (725)
3118

>  <Formula> (725)
C18H16Cl2F2N4O2

>  <MolWeight> (725)
429.2480464

>  <Cat> (725)
S7492

>  <Name> (725)
Uprosertib (GSK2141795)

>  <Synonyms> (725)
GSK795

>  <Target> (725)
Akt

>  <Form> (725)
Free Base

>  <CAS> (725)
1047634-65-0

>  <URL> (725)
http://www.selleckchem.com/products/gsk2141795.html

$$$$
Wnt agonist 1 HCl.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (726)
3119

>  <Formula> (726)
C19H19ClN4O3

>  <MolWeight> (726)
386.83216

>  <Cat> (726)
S8178

>  <Name> (726)
Wnt agonist 1

>  <Synonyms> (726)
N/A

>  <Target> (726)
Wnt/beta-catenin

>  <Form> (726)
Hydrochloride

>  <CAS> (726)
853220-52-7(free-base)

>  <URL> (726)
http://www.selleckchem.com/products/wnt-agonist-1.html

$$$$
VPS34-IN1.cdx
csChFnd80/10152113492D

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142273-20-9

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81624-55-7

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623152-17-0

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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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N/A

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ERK

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Free Base

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839707-37-8

>  <URL> (738)
http://www.selleckchem.com/products/pluripotin-sc1.html

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883065-90-5

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Free Base

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175026-96-7

>  <URL> (742)
http://www.selleckchem.com/products/nqdi-1.html

$$$$
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csChFnd80/10152113492D

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436133-68-5

>  <URL> (743)
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$$$$
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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
  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  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 11 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 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  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
 27 28  2  0  0  0  0
 26 29  2  0  0  0  0
  7 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34  7  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (744)
3198

>  <Formula> (744)
C26H26N6O2S

>  <MolWeight> (744)
486.58864

>  <Cat> (744)
S8294

>  <Name> (744)
Olmutinib (HM61713, BI 1482694)

>  <Synonyms> (744)
BI 1482694, HM61713, HM71224

>  <Target> (744)
EGFR

>  <Form> (744)
Free Base

>  <CAS> (744)
1353550-13-6

>  <URL> (744)
http://www.selleckchem.com/products/olmutinib-hm61713-bi-1482694.html

$$$$
FOMEPIZOLE (fomepizole).cdx
csChFnd80/10152113492D

  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> (745)
3199

>  <Formula> (745)
C4H6N2

>  <MolWeight> (745)
82.10384

>  <Cat> (745)
S1717

>  <Name> (745)
Fomepizole (Antizol)

>  <Synonyms> (745)
4-methylpyrazole, Antizol, Antizol-Vet

>  <Target> (745)
5-alpha Reductase

>  <Form> (745)
Free Base

>  <CAS> (745)
7554-65-6

>  <URL> (745)
http://www.selleckchem.com/products/Fomepizole(Antizol).html

$$$$
S4606 Glutathione.cdx
csChFnd80/10152113492D

 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> (746)
3200

>  <Formula> (746)
C10H17N3O6S

>  <MolWeight> (746)
307.32348

>  <Cat> (746)
S4606

>  <Name> (746)
Glutathione

>  <Synonyms> (746)
Isethion, Glutathion, Tathion

>  <Target> (746)
Others

>  <Form> (746)
Free Base

>  <CAS> (746)
70-18-8

>  <URL> (746)
http://www.selleckchem.com/products/glutathione.html

$$$$
IQ-1.cdx
csChFnd80/10152113492D

 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> (747)
3202

>  <Formula> (747)
C21H22N4O2

>  <MolWeight> (747)
362.42498

>  <Cat> (747)
S8248

>  <Name> (747)
IQ-1

>  <Synonyms> (747)
N/A

>  <Target> (747)
Wnt/beta-catenin

>  <Form> (747)
Free Base

>  <CAS> (747)
331001-62-8

>  <URL> (747)
http://www.selleckchem.com/products/iq-1.html

$$$$
TRx0237 (LMTX).cdx
csChFnd80/10152113492D

 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> (748)
3209

>  <Formula> (748)
C18H27N3O6S3

>  <MolWeight> (748)
477.61848

>  <Cat> (748)
S7762

>  <Name> (748)
TRx0237 (LMTX) mesylate

>  <Synonyms> (748)
N/A

>  <Target> (748)
Microtubule Associated

>  <Form> (748)
Dimesylate

>  <CAS> (748)
1236208-20-0

>  <URL> (748)
http://www.selleckchem.com/products/trx0237-lmtx.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/10152113492D

 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> (749)
3210

>  <Formula> (749)
C29H50O2

>  <MolWeight> (749)
430.7061

>  <Cat> (749)
S4686

>  <Name> (749)
Vitamin E

>  <Synonyms> (749)
	Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (749)
COX,VEGFR

>  <Form> (749)
Free Base

>  <CAS> (749)
21590

>  <URL> (749)
http://www.selleckchem.com/products/vitamin-e.html

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csChFnd80/10152113492D

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>  <Mol_ID> (750)
3220

>  <Formula> (750)
C23H26N4O3

>  <MolWeight> (750)
406.47754

>  <Cat> (750)
S8322

>  <Name> (750)
LY3023414

>  <Synonyms> (750)
GTPL8918

>  <Target> (750)
Akt

>  <Form> (750)
Free Base

>  <CAS> (750)
1386874-06-1

>  <URL> (750)
http://www.selleckchem.com/products/ly3023414.html

$$$$
Selonsertib (GS-4997).cdx
csChFnd80/10152113492D

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3223

>  <Formula> (751)
C24H24FN7O

>  <MolWeight> (751)
445.4920632

>  <Cat> (751)
S8292

>  <Name> (751)
Selonsertib (GS-4997)

>  <Synonyms> (751)
N/A

>  <Target> (751)
Caspase

>  <Form> (751)
Free Base

>  <CAS> (751)
1448428-04-3

>  <URL> (751)
http://www.selleckchem.com/products/selonsertib-gs-4997.html

$$$$
S4706 Eugenol.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (752)
3224

>  <Formula> (752)
C10H12O2

>  <MolWeight> (752)
164.20108

>  <Cat> (752)
S4706

>  <Name> (752)
Eugenol

>  <Synonyms> (752)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (752)
Others

>  <Form> (752)
Free Base

>  <CAS> (752)
97-53-0

>  <URL> (752)
http://www.selleckchem.com/products/eugenol.html

$$$$
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csChFnd80/10152113492D

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>  <Mol_ID> (753)
3226

>  <Formula> (753)
C23H22N4O3S2

>  <MolWeight> (753)
466.57578

>  <Cat> (753)
S8299

>  <Name> (753)
HA15

>  <Synonyms> (753)
N/A

>  <Target> (753)
Others

>  <Form> (753)
Free Base

>  <CAS> (753)
1609402-14-3

>  <URL> (753)
http://www.selleckchem.com/products/ha15.html

$$$$
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csChFnd80/10152113492D

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3231

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C9H15NO3

>  <MolWeight> (754)
185.2203

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PRIMA-1

>  <Synonyms> (754)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (754)
p53

>  <Form> (754)
Free Base

>  <CAS> (754)
5608-24-2

>  <URL> (754)
http://www.selleckchem.com/products/prima-1.html

$$$$
LY333531.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (755)
3233

>  <Formula> (755)
C28H29ClN4O3

>  <MolWeight> (755)
505.00786

>  <Cat> (755)
S7663

>  <Name> (755)
LY333531 HCl

>  <Synonyms> (755)
Ruboxistaurin

>  <Target> (755)
PKC

>  <Form> (755)
hydrochloride

>  <CAS> (755)
169939-93-9

>  <URL> (755)
http://www.selleckchem.com/products/ly333531.html

$$$$
FRAX486.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (756)
3234

>  <Formula> (756)
C25H23Cl2FN6O

>  <MolWeight> (756)
513.3941232

>  <Cat> (756)
S7807

>  <Name> (756)
FRAX486

>  <Synonyms> (756)
N/A

>  <Target> (756)
PAK

>  <Form> (756)
Free Base

>  <CAS> (756)
1232030-35-1

>  <URL> (756)
http://www.selleckchem.com/products/frax486.html

$$$$
VO-Ohpic.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (757)
3238

>  <Formula> (757)
C12H15N2O11V

>  <MolWeight> (757)
414.1958

>  <Cat> (757)
S8174

>  <Name> (757)
VO-Ohpic trihydrate

>  <Synonyms> (757)
N/A

>  <Target> (757)
Others

>  <Form> (757)
trihydrate

>  <CAS> (757)
476310-60-8

>  <URL> (757)
http://www.selleckchem.com/products/vo-ohpic.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/10152113492D

 12 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (758)
3241

>  <Formula> (758)
C8H12O4

>  <MolWeight> (758)
172.17848

>  <Cat> (758)
S4712

>  <Name> (758)
Diethylmaleate

>  <Target> (758)
Others

>  <Form> (758)
Free Base

>  <CAS> (758)
141-05-9

>  <URL> (758)
http://www.selleckchem.com/products/diethylmaleate.html

$$$$
EAI045.cdx
csChFnd80/10152113492D

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3243

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C19H14FN3O3S

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EAI045

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N/A

>  <Target> (759)
EGFR

>  <Form> (759)
Free Base

>  <CAS> (759)
1942114-09-1

>  <URL> (759)
http://www.selleckchem.com/products/eai045.html

$$$$
Shikonin.cdx
csChFnd80/10152113492D

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3245

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C16H16O5

>  <MolWeight> (760)
288.29524

>  <Cat> (760)
S8279

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Shikonin

>  <Synonyms> (760)
N/A

>  <Target> (760)
Others

>  <Form> (760)
Free Base

>  <CAS> (760)
517-89-5

>  <URL> (760)
http://www.selleckchem.com/products/shikonin.html

$$$$
KYA1797K.cdx
csChFnd80/10152113492D

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3247

>  <Formula> (761)
C17H11KN2O6S2

>  <MolWeight> (761)
442.50734

>  <Cat> (761)
S8327

>  <Name> (761)
KYA1797K

>  <Synonyms> (761)
N/A

>  <Target> (761)
Wnt/beta-catenin

>  <Form> (761)
potassium salt

>  <CAS> (761)
1956356-56-1

>  <URL> (761)
http://www.selleckchem.com/products/kya1797k.html

$$$$
AZD8835.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (762)
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C22H31N9O3

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AZD8835

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N/A

>  <Target> (762)
PI3K

>  <Form> (762)
Free Base

>  <CAS> (762)
1620576-64-8

>  <URL> (762)
http://www.selleckchem.com/products/azd8835.html

$$$$
Necrosulfonamide.cdx
csChFnd80/10152113492D

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C18H15N5O6S2

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hydrochloride

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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
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 18 13  1  0  0  0  0
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 23 24  1  0  0  0  0
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 27 22  1  0  0  0  0
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 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (768)
3270

>  <Formula> (768)
C22H15F3N4O2

>  <MolWeight> (768)
424.3753096

>  <Cat> (768)
S8189

>  <Name> (768)
BAW2881 (NVP-BAW2881)

>  <Synonyms> (768)
N/A

>  <Target> (768)
VEGFR

>  <Form> (768)
Free Base

>  <CAS> (768)
861875-60-7

>  <URL> (768)
http://www.selleckchem.com/products/baw2881-nvp-baw2881.html

$$$$
Leukadherin-1.cdx
csChFnd80/10152113492D

 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
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 12  8  1  0  0  0  0
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 10 15  2  0  0  0  0
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 21 22  2  0  0  0  0
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 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> (769)
3271

>  <Formula> (769)
C22H15NO4S2

>  <MolWeight> (769)
421.4888

>  <Cat> (769)
S8306

>  <Name> (769)
Leukadherin-1

>  <Synonyms> (769)
N/A

>  <Target> (769)
Integrin

>  <Form> (769)
Free Base

>  <CAS> (769)
344897-95-6

>  <URL> (769)
http://www.selleckchem.com/products/leukadherin-1.html

$$$$
Pamapimod.cdx
csChFnd80/10152113492D

 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
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    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
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M  END
>  <Mol_ID> (770)
3274

>  <Formula> (770)
C19H20F2N4O4

>  <MolWeight> (770)
406.3833064

>  <Cat> (770)
S8125

>  <Name> (770)
Pamapimod (R-1503, Ro4402257)

>  <Synonyms> (770)
N/A

>  <Target> (770)
p38 MAPK

>  <Form> (770)
Free Base

>  <CAS> (770)
449811-01-2

>  <URL> (770)
http://www.selleckchem.com/products/pamapimod-r-1503-ro4402257.html

$$$$
Alantolactone.cdx
csChFnd80/10152113492D

 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
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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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    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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  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> (771)
3275

>  <Formula> (771)
C15H20O2

>  <MolWeight> (771)
232.3181

>  <Cat> (771)
S8318

>  <Name> (771)
Alantolactone

>  <Synonyms> (771)
helenin, helenine, Eupatal

>  <Target> (771)
Others

>  <Form> (771)
Free Base

>  <CAS> (771)
546-43-0

>  <URL> (771)
http://www.selleckchem.com/products/alantolactone.html

$$$$
ML390.cdx
csChFnd80/10152113492D

 29 31  0  0  0  0  0  0  0  0999 V2000
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>  <Cat> (772)
S8382

>  <Name> (772)
ML390

>  <Synonyms> (772)
N/A

>  <Target> (772)
Dehydrogenase

>  <Form> (772)
Free Base

>  <URL> (772)
http://www.selleckchem.com/products/ml390.html

$$$$
SKL2001.cdx
csChFnd80/10152113492D

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3277

>  <Formula> (773)
C14H14N4O3

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286.28596

>  <Cat> (773)
S8320

>  <Name> (773)
SKL2001

>  <Synonyms> (773)
N/A

>  <Target> (773)
Wnt/beta-catenin

>  <Form> (773)
Free Base

>  <CAS> (773)
909089-13-0

>  <URL> (773)
http://www.selleckchem.com/products/skl2001.html

$$$$
untitled.cdx
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>  <Mol_ID> (774)
3281

>  <Formula> (774)
C38H47ClN4O4

>  <MolWeight> (774)
659.25718

>  <Cat> (774)
S7875

>  <Name> (774)
NVP-CGM097

>  <Synonyms> (774)
CGM-097, CGM 097, CGM 097, NVP CGM097

>  <Target> (774)
E3 Ligase

>  <Form> (774)
Free Base

>  <CAS> (774)
1313363-54-0

>  <URL> (774)
http://www.selleckchem.com/products/nvp-cgm097.html

$$$$
GSK269962.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (775)
3287

>  <Formula> (775)
C29H31ClN8O5

>  <MolWeight> (775)
607.06004

>  <Cat> (775)
S7687

>  <Name> (775)
GSK269962 HCl

>  <Synonyms> (775)
GSK 269962, GSK-269962, GSK269962A, GSK 269962A, GSK-269962A, GSK269962B

>  <Target> (775)
ROCK

>  <Form> (775)
hydrochloride

>  <CAS> (775)
850664-21-0(free base)

>  <URL> (775)
http://www.selleckchem.com/products/gsk269962.html

$$$$
ARRY-380 (ONT-380, Irbinitinib).cdx
csChFnd80/10152113492D

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>  <Formula> (776)
C26H24N8O2

>  <MolWeight> (776)
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>  <Cat> (776)
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ARRY-380 (ONT-380)

>  <Synonyms> (776)
Tucatinib

>  <Target> (776)
HER2

>  <Form> (776)
Free Base

>  <CAS> (776)
937263-43-9

>  <URL> (776)
http://www.selleckchem.com/products/arry-380-ont-380.html

$$$$
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csChFnd80/10152113492D

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3298

>  <Formula> (777)
C30H22F2N6O3

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>  <Cat> (777)
S7014

>  <Name> (777)
LY2801653 (Merestinib)

>  <Synonyms> (777)
N/A

>  <Target> (777)
c-Met

>  <Form> (777)
Free Base

>  <CAS> (777)
1206799-15-6

>  <URL> (777)
http://www.selleckchem.com/products/ly2801653-merestinib.html

$$$$
GDC-0084.cdx
csChFnd80/10152113492D

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3299

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C18H22N8O2

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GDC-0084

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N/A

>  <Target> (778)
PI3K

>  <Form> (778)
Free Base

>  <CAS> (778)
1382979-44-3

>  <URL> (778)
http://www.selleckchem.com/products/gdc-0084.html

$$$$
MX69.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (779)
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>  <Formula> (779)
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>  <MolWeight> (779)
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>  <Cat> (779)
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MX69

>  <Synonyms> (779)
N/A

>  <Target> (779)
Mdm2

>  <Form> (779)
Free Base

>  <CAS> (779)
1005264-47-0

>  <URL> (779)
http://www.selleckchem.com/products/mx69.html

$$$$
ML-7.cdx
csChFnd80/10152113492D

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S8388

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ML-7 HCl

>  <Synonyms> (780)
N/A

>  <Target> (780)
Others

>  <Form> (780)
hydrochloride

>  <CAS> (780)
110448-33-4

>  <URL> (780)
http://www.selleckchem.com/products/ml-7.html

$$$$
CC-115.cdx
csChFnd80/10152113492D

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C16H16N8O

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CC-115

>  <Synonyms> (781)
N/A

>  <Target> (781)
DNA-PK

>  <Form> (781)
Free Base

>  <CAS> (781)
1228013-15-7

>  <URL> (781)
http://www.selleckchem.com/products/cc-115.html

$$$$
CZ415.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (782)
3307

>  <Formula> (782)
C22H29N5O4S

>  <MolWeight> (782)
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CZ415

>  <Synonyms> (782)
N/A

>  <Target> (782)
mTOR

>  <Form> (782)
Free Base

>  <CAS> (782)
1429639-50-8

>  <URL> (782)
http://www.selleckchem.com/products/cz415.html

$$$$
Apoptozole.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (783)
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>  <Formula> (783)
C33H25F6N3O3

>  <MolWeight> (783)
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>  <Cat> (783)
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>  <Name> (783)
Apoptozole

>  <Synonyms> (783)
Apoptosis Activator VII

>  <Target> (783)
HSP

>  <Form> (783)
Free Base

>  <CAS> (783)
1054543-47-3

>  <URL> (783)
http://www.selleckchem.com/products/apoptozole.html

$$$$
Y-39983 HCl.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (784)
3314

>  <Formula> (784)
C16H18Cl2N4O

>  <MolWeight> (784)
353.24632

>  <Cat> (784)
S7935

>  <Name> (784)
Y-39983 HCl

>  <Synonyms> (784)
Y-33075 HCl

>  <Target> (784)
ROCK

>  <Form> (784)
dihydrochloride

>  <CAS> (784)
173897-44-4

>  <URL> (784)
http://www.selleckchem.com/products/y-39983-hcl.html

$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (785)
3315

>  <Formula> (785)
C10H17NO3

>  <MolWeight> (785)
199.24688

>  <Cat> (785)
S7724

>  <Name> (785)
APR-246 (PRIMA-1MET)

>  <Synonyms> (785)
N/A

>  <Target> (785)
p53

>  <Form> (785)
Free Base

>  <CAS> (785)
5291-32-7

>  <URL> (785)
http://www.selleckchem.com/products/apr-246-prima-1met.html

$$$$
ZINC00881524 (ROCK inhibitor).cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (786)
3318

>  <Formula> (786)
C21H20N2O3S

>  <MolWeight> (786)
380.4601

>  <Cat> (786)
S8448

>  <Name> (786)
ZINC00881524 (ROCK inhibitor)

>  <Synonyms> (786)
N/A

>  <Target> (786)
ROCK

>  <Form> (786)
Free Base

>  <CAS> (786)
557782-81-7

>  <URL> (786)
http://www.selleckchem.com/products/zinc00881524-rock-inhibitor.html

$$$$
SRT2183.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (787)
3322

>  <Formula> (787)
C27H24N4O2S

>  <MolWeight> (787)
468.57006

>  <Cat> (787)
S8270

>  <Name> (787)
SRT2183

>  <Synonyms> (787)
N/A

>  <Target> (787)
Sirtuin

>  <Form> (787)
Free Base

>  <CAS> (787)
1001908-89-9

>  <URL> (787)
http://www.selleckchem.com/products/srt2183.html

$$$$
GSK2269557.cdx
csChFnd80/10152113492D

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3325

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C26H28N6O

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S7937

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GSK2269557

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Nemiralisib

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PI3K

>  <Form> (788)
Free Base

>  <CAS> (788)
1254036-71-9

>  <URL> (788)
http://www.selleckchem.com/products/gsk2269557.html

$$$$
Monastrol.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (789)
3327

>  <Formula> (789)
C14H16N2O3S

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292.35344

>  <Cat> (789)
S8439

>  <Name> (789)
Monastrol

>  <Synonyms> (789)
N/A

>  <Target> (789)
Kinesin

>  <Form> (789)
Free Base

>  <CAS> (789)
329689-23-8

>  <URL> (789)
http://www.selleckchem.com/products/monastrol.html

$$$$
S4741 Danshensu.cdx
csChFnd80/10152113492D

 14 14  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (790)
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

>  <Target> (790)
P450

>  <Form> (790)
Free Base

>  <CAS> (790)
76822-21-4

>  <URL> (790)
http://www.selleckchem.com/products/danshensu.html

$$$$
1400W.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (791)
3336

>  <Formula> (791)
C10H17Cl2N3

>  <MolWeight> (791)
250.16808

>  <Cat> (791)
S8337

>  <Name> (791)
1400W 2HCl

>  <Synonyms> (791)
N-(3-(Aminomethyl)benzyl)acetamidine

>  <Target> (791)
Others

>  <Form> (791)
dihydrochloride

>  <CAS> (791)
214358-33-5

>  <URL> (791)
http://www.selleckchem.com/products/1400w.html

$$$$
ARQ 092.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (792)
3337

>  <Formula> (792)
C27H25ClN6

>  <MolWeight> (792)
468.9806

>  <Cat> (792)
S8339

>  <Name> (792)
Miransertib (ARQ 092)HCl

>  <Synonyms> (792)
Miransertib

>  <Target> (792)
Akt

>  <Form> (792)
hydrochloride

>  <CAS> (792)
1313883-00-9

>  <URL> (792)
http://www.selleckchem.com/products/arq-092.html

$$$$
KRIBB11.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (793)
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)

>  <Form> (793)
Free Base

>  <CAS> (793)
342639-96-7

>  <URL> (793)
http://www.selleckchem.com/products/kribb11.html

$$$$
BP-1-102.cdx
csChFnd80/10152113492D

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STAT

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1334493-07-0

>  <URL> (794)
http://www.selleckchem.com/products/bp-1-102.html

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OTS514 hydrochloride

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>  <Target> (795)
TOPK

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hydrochloride

>  <CAS> (795)
1338540-63-8(free base)

>  <URL> (795)
http://www.selleckchem.com/products/ots514.html

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925206-65-1

>  <URL> (796)
http://www.selleckchem.com/products/rrx-001.html

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113906-27-7

>  <URL> (797)
http://www.selleckchem.com/products/pnu-74654.html

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>  <Mol_ID> (802)
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>  <Formula> (802)
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BAY 1217389

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N/A

>  <Target> (802)
Kinesin

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Free Base

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1554458-53-5

>  <URL> (802)
http://www.selleckchem.com/products/bay-1217389.html

$$$$
Thiomyristoyl.cdx
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>  <Formula> (803)
C34H51N3O3S

>  <MolWeight> (803)
581.85204

>  <Cat> (803)
S8245

>  <Name> (803)
Thiomyristoyl

>  <Synonyms> (803)
TM

>  <Target> (803)
Sirtuin

>  <Form> (803)
Free Base

>  <CAS> (803)
1429749-41-6

>  <URL> (803)
http://www.selleckchem.com/products/thiomyristoyl.html

$$$$
ASP8273 (Naquotinib).cdx
csChFnd80/10152113492D

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>  <Mol_ID> (804)
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>  <Formula> (804)
C30H42N8O3

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ASP8273 (Naquotinib)

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N/A

>  <Target> (804)
EGFR

>  <Form> (804)
Free Base

>  <CAS> (804)
1448232-80-1

>  <URL> (804)
http://www.selleckchem.com/products/naquotinib-asp8273.html

$$$$
Salermide.cdx
csChFnd80/10152113492D

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>  <MolWeight> (805)
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Salermide

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N/A

>  <Target> (805)
Sirtuin

>  <Form> (805)
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>  <CAS> (805)
1105698-15-4

>  <URL> (805)
http://www.selleckchem.com/products/salermide.html

$$$$
CP21R7 (CP21).cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (806)
3365

>  <Formula> (806)
C19H15N3O2

>  <MolWeight> (806)
317.3413

>  <Cat> (806)
S7954

>  <Name> (806)
CP21R7 (CP21)

>  <Synonyms> (806)
N/A

>  <Target> (806)
Wnt/beta-catenin

>  <Form> (806)
Free Base

>  <CAS> (806)
125314-13-8

>  <URL> (806)
http://www.selleckchem.com/products/cp21r7-cp21.html

$$$$
S8291 Atractylenolide I.cdx
csChFnd80/10152113492D

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3367

>  <Formula> (807)
C15H18O2

>  <MolWeight> (807)
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>  <Cat> (807)
S8291

>  <Name> (807)
Atractylenolide I

>  <Synonyms> (807)
N/A

>  <Target> (807)
Immunology & Inflammation related

>  <Form> (807)
Free Base

>  <CAS> (807)
73069-13-3
73069-13-3

>  <URL> (807)
http://www.selleckchem.com/products/atractylenolide-i.html

$$$$
Hydroxyfasudil (HA-1100).cdx
csChFnd80/10152113492D

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A   23
xH2O
M  END
>  <Mol_ID> (808)
3370

>  <Formula> (808)
C14H18ClN3O3RS

>  <MolWeight> (808)
343.82902

>  <Cat> (808)
S8208

>  <Name> (808)
Hydroxyfasudil (HA-1100)HCl

>  <Synonyms> (808)
N/A

>  <Target> (808)
ROCK

>  <Form> (808)
hydrochloride

>  <CAS> (808)
155558-32-0 (HCl salt)

>  <URL> (808)
http://www.selleckchem.com/products/hydroxyfasudil-ha-1100.html

$$$$
E7449.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (809)
3372

>  <Formula> (809)
C18H15N5O

>  <MolWeight> (809)
317.3446

>  <Cat> (809)
S8419

>  <Name> (809)
E7449

>  <Synonyms> (809)
N/A

>  <Target> (809)
PARP

>  <Form> (809)
Free Base

>  <CAS> (809)
1140964-99-3

>  <URL> (809)
http://www.selleckchem.com/products/e7449.html

$$$$
TGR-1202.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (810)
3375

>  <Formula> (810)
C31H24F3N5O3

>  <MolWeight> (810)
571.5491696

>  <Cat> (810)
S8194

>  <Name> (810)
TGR-1202

>  <Synonyms> (810)
Rp-5264

>  <Target> (810)
PI3K

>  <Form> (810)
Free Base

>  <CAS> (810)
1532533-67-7

>  <URL> (810)
http://www.selleckchem.com/products/tgr-1202.html

$$$$
Nazartinib (EGF816, NVS-816).cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (811)
3377

>  <Formula> (811)
C26H31ClN6O2

>  <MolWeight> (811)
495.01634

>  <Cat> (811)
S7824

>  <Name> (811)
Nazartinib (EGF816, NVS-816)

>  <Synonyms> (811)
N/A

>  <Target> (811)
EGFR

>  <Form> (811)
Free Base

>  <CAS> (811)
1508250-71-2

>  <URL> (811)
http://www.selleckchem.com/products/nazartinib-egf816-nvs-816.html

$$$$
OTS964.cdx
csChFnd80/10152113492D

 30 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (812)
3379

>  <Formula> (812)
C23H26Cl2N2O2S

>  <MolWeight> (812)
465.43574

>  <Cat> (812)
S7648

>  <Name> (812)
OTS964

>  <Synonyms> (812)
N/A

>  <Target> (812)
Others

>  <Form> (812)
dihydrochloride

>  <CAS> (812)
1338545-07-5(HCl salt)

>  <URL> (812)
http://www.selleckchem.com/products/ots964.html

$$$$
CC-930.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (813)
3380

>  <Formula> (813)
C21H24ClF3N6O2

>  <MolWeight> (813)
484.9024696

>  <Cat> (813)
S8490

>  <Name> (813)
Tanzisertib(CC-930)

>  <Synonyms> (813)
JNK-930|JNKI-1

>  <Target> (813)
JNK

>  <Form> (813)
hydrochloride

>  <CAS> (813)
899805-25-5 (free base)

>  <URL> (813)
http://www.selleckchem.com/products/cc-930.html

$$$$
LF3.cdx
csChFnd80/10152113492D

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664969-54-4

>  <URL> (814)
http://www.selleckchem.com/products/lf3.html

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ROCK

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Free Base

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817194-38-0

>  <URL> (815)
http://www.selleckchem.com/products/gsk180736a.html

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C20H23ClN6O2

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GSK2256098

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GTPL7939

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FAK

>  <Form> (816)
Free Base

>  <CAS> (816)
1224887-10-8

>  <URL> (816)
http://www.selleckchem.com/products/gsk2256098.html

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C31H32ClN5O2S2

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SRT3025 HCl

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N/A

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Sirtuin activator

>  <Form> (817)
hydrochloride

>  <CAS> (817)
2070015-26-6

>  <URL> (817)
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1943733-16-1

>  <URL> (818)
http://www.selleckchem.com/products/yu238259.html

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1431280-51-1

>  <URL> (819)
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>  <URL> (821)
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M  END
>  <Mol_ID> (822)
3410

>  <Formula> (822)
C22H19F4N7O

>  <MolWeight> (822)
473.4261728

>  <Cat> (822)
S8518

>  <Name> (822)
AD80

>  <Synonyms> (822)
N/A

>  <Target> (822)
Raf,Src,S6 Kinase,RET V804M,RET V804L,RET wt

>  <Form> (822)
free base

>  <CAS> (822)
1384071-99-1

>  <URL> (822)
http://www.selleckchem.com/products/ad80.html

$$$$
GDC-0326.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (823)
3414

>  <Formula> (823)
C19H22N6O3

>  <MolWeight> (823)
382.41638

>  <Cat> (823)
S8157

>  <Name> (823)
GDC-0326

>  <Synonyms> (823)
N/A

>  <Target> (823)
PI3K¦Á,PI3K¦Ä,PI3K¦Ã,PI3K¦Â

>  <Form> (823)
free base

>  <CAS> (823)
1282514-88-8

>  <URL> (823)
http://www.selleckchem.com/products/gdc-0326.html#s_ref

$$$$
Tirofiban Hydrochloride.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (824)
3421

>  <Formula> (824)
C22H39ClN2O6S

>  <MolWeight> (824)
495.07286

>  <Cat> (824)
S8594

>  <Name> (824)
Tirofiban Hydrochloride

>  <Synonyms> (824)
MK-383 Hydrochloride

>  <Target> (824)
GPIIb/IIIa

>  <Form> (824)
hydrochloride hydrate

>  <CAS> (824)
150915-40-5

>  <URL> (824)
http://www.selleckchem.com/products/tirofiban-hydrochlorid.html

$$$$
3BDO.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (825)
3422

>  <Formula> (825)
C18H17NO5

>  <MolWeight> (825)
327.33128

>  <Cat> (825)
S8317

>  <Name> (825)
3BDO

>  <Synonyms> (825)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (825)
FKBP1A

>  <Form> (825)
free base

>  <CAS> (825)
890405-51-3

>  <URL> (825)
http://www.selleckchem.com/products/3bdo.html

$$$$
TPX-0005.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (826)
3424

>  <Formula> (826)
C18H18FN5O2

>  <MolWeight> (826)
355.3662232

>  <Cat> (826)
S8583

>  <Name> (826)
TPX-0005

>  <Synonyms> (826)
N/A

>  <Target> (826)
 ALK,ALK(L1196M),ALK(G1202R),Src 

>  <Form> (826)
free base

>  <CAS> (826)
no

>  <URL> (826)
http://www.selleckchem.com/products/tpx-0005.html

$$$$
SF2523.cdx
csChFnd80/10152113492D

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DNA-PK,PI3K¦Á,PI3K¦Ã ,BRD4,mTOR

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free base

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1174428-47-7

>  <URL> (827)
http://www.selleckchem.com/products/sf2523.html

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HSP70

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free base

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867164-40-7

>  <URL> (828)
http://www.selleckchem.com/products/trc051384.html

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integrin ¦Á5¦Â1,¦Áv¦Â3

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free base

>  <CAS> (829)
262438-43-7

>  <URL> (829)
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PI3K¦Á 

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1268454-23-4

>  <URL> (830)
http://www.selleckchem.com/products/tak-117-ink-1117-mln-1117.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/10152113492D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (831)
3442

>  <Formula> (831)
C2HCl2NaO2

>  <MolWeight> (831)
150.92391

>  <Cat> (831)
S8615

>  <Name> (831)
Sodium dichloroacetate (DCA)

>  <Synonyms> (831)
bichloroacetic acid, BCA

>  <Target> (831)
PDK

>  <Form> (831)
sodium salt

>  <CAS> (831)
2156-56-1

>  <URL> (831)
http://www.selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
HJC0152.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (832)
3444

>  <Formula> (832)
C15H14Cl3N3O4

>  <MolWeight> (832)
406.64836

>  <Cat> (832)
S8561

>  <Name> (832)
HJC0152

>  <Synonyms> (832)
N/A

>  <Target> (832)
STAT3

>  <Form> (832)
hydrochloride

>  <CAS> (832)
1420290-99-8

>  <URL> (832)
http://www.selleckchem.com/products/hjc0152.html

$$$$
Autophinib.cdx
csChFnd80/10152113492D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (833)
3445

>  <Formula> (833)
C14H11ClN6O3

>  <MolWeight> (833)
346.72854

>  <Cat> (833)
S8596

>  <Name> (833)
Autophinib

>  <Synonyms> (833)
N/A

>  <Target> (833)
autophagy

>  <Form> (833)
free base

>  <CAS> (833)
1644443-47-9

>  <URL> (833)
http://www.selleckchem.com/products/autophinib.html

$$$$
AG-881.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (834)
3449

>  <Formula> (834)
C14H13ClF6N6

>  <MolWeight> (834)
414.7366392

>  <Cat> (834)
S8611

>  <Name> (834)
Vorasidenib (AG-881)

>  <Synonyms> (834)
N/A

>  <Target> (834)
IDH1,IDH2 

>  <Form> (834)
free base

>  <CAS> (834)
1644545-52-7

>  <URL> (834)
http://www.selleckchem.com/products/ag-881.html

$$$$
NCT-503.cdx
csChFnd80/10152113492D

 28 30  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (835)
3453

>  <Formula> (835)
C20H23F3N4S

>  <MolWeight> (835)
408.4836296

>  <Cat> (835)
S8619

>  <Name> (835)
NCT-503

>  <Synonyms> (835)
N/A

>  <Target> (835)
PHGDH

>  <Form> (835)
free base

>  <CAS> (835)
1916571-90-8

>  <URL> (835)
http://www.selleckchem.com/products/nct-503.html

$$$$
3-TYP.cdx
csChFnd80/10152113492D

 11 12  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (836)
3457

>  <Formula> (836)
C7H6N4

>  <MolWeight> (836)
146.14934

>  <Cat> (836)
S8628

>  <Name> (836)
3-TYP

>  <Synonyms> (836)
3-(1H-1,2,3-triazol-4-yl) pyridine

>  <Target> (836)
SIRT3,SIRT1,SIRT2

>  <Form> (836)
free base

>  <CAS> (836)
120241-79-4

>  <URL> (836)
http://www.selleckchem.com/products/3-typ.html

$$$$
LY3214996.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (837)
3462

>  <Formula> (837)
C22H27N7O2S

>  <MolWeight> (837)
453.56048

>  <Cat> (837)
S8534

>  <Name> (837)
LY3214996

>  <Synonyms> (837)
N/A

>  <Target> (837)
ERK1,ERK2

>  <Form> (837)
free base

>  <CAS> (837)
1951483-29-6

>  <URL> (837)
http://www.selleckchem.com/products/ly3214996.html

$$$$
S3631 (S)-Methylisothiourea sulfate.cdx
csChFnd80/10152113492D

  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
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  1  4  2  0  0  0  0
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A    6
?0.5H2SO4?
M  END
>  <Mol_ID> (838)
3466

>  <Formula> (838)
C2H6N2RS

>  <MolWeight> (838)
90.14744

>  <Cat> (838)
S3631

>  <Name> (838)
(S)-Methylisothiourea sulfate

>  <Synonyms> (838)
N/A

>  <Target> (838)
iNOS

>  <Form> (838)
sulfate

>  <CAS> (838)
867-44-7

>  <URL> (838)
http://www.selleckchem.com/products/s-methylisothiourea-sulfate.html

$$$$
PF-06409577.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (839)
3469

>  <Formula> (839)
C19H16ClNO3

>  <MolWeight> (839)
341.78824

>  <Cat> (839)
S8335

>  <Name> (839)
PF-06409577

>  <Synonyms> (839)
N/A

>  <Target> (839)
AMPK ¦Á2¦Â1¦Ã1,AMPK ¦Á1¦Â1¦Ã1

>  <Form> (839)
free base

>  <CAS> (839)
1467057-23-3

>  <URL> (839)
http://www.selleckchem.com/products/pf-06409577.html

$$$$
Chondroitin sulfate.cdx
csChFnd80/10152113492D

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A   33
n
M  END
>  <Mol_ID> (840)
3474

>  <Formula> (840)
C16H27NO14RS

>  <MolWeight> (840)
489.44888

>  <Cat> (840)
S2416

>  <Name> (840)
Chondroitin sulfate

>  <Synonyms> (840)
N/A

>  <Target> (840)
Others

>  <Form> (840)
sulfate

>  <CAS> (840)
9007-28-7

>  <URL> (840)
http://www.selleckchem.com/products/chondroitin-sulfate.html

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/10152113492D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (841)
3482

>  <Formula> (841)
C12H8ClI

>  <MolWeight> (841)
314.54939

>  <Cat> (841)
S8639

>  <Name> (841)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (841)
N/A

>  <Target> (841)
NADPH oxidase

>  <Form> (841)
chloride

>  <CAS> (841)
4673-26-1

>  <URL> (841)
http://www.selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

$$$$
GNF-6231.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (842)
3484

>  <Formula> (842)
C24H25FN6O2

>  <MolWeight> (842)
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>  <Cat> (842)
S8644

>  <Name> (842)
GNF-6231

>  <Synonyms> (842)
N/A

>  <Target> (842)
Porcupine

>  <Form> (842)
free base

>  <CAS> (842)
1243245-18-2

>  <URL> (842)
http://www.selleckchem.com/products/gnf-6231.html

$$$$
COTI-2.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (843)
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>  <Formula> (843)
C19H22N6S

>  <MolWeight> (843)
366.48318

>  <Cat> (843)
S8580

>  <Name> (843)
COTI-2

>  <Synonyms> (843)
N/A

>  <Target> (843)
p53 mutants

>  <Form> (843)
free base

>  <CAS> (843)
1039455-84-9

>  <URL> (843)
http://www.selleckchem.com/products/coti-2.html

$$$$
S3614 Lupeol.cdx
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>  <Mol_ID> (844)
3498

>  <Formula> (844)
C30H50O

>  <MolWeight> (844)
426.7174

>  <Cat> (844)
S3614

>  <Name> (844)
Lupeol

>  <Synonyms> (844)
(3¦Â,13¦Î)-Lup-20(29)-en-3-ol, Clerodol, Monogynol B, Fagarasterol, Farganasterol

>  <Target> (844)
Others

>  <Form> (844)
free base

>  <CAS> (844)
545-47-1

>  <URL> (844)
http://www.selleckchem.com/products/lupeol.html

$$$$
iCRT3.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (845)
3500

>  <Formula> (845)
C23H26N2O2S

>  <MolWeight> (845)
394.52974

>  <Cat> (845)
S8647

>  <Name> (845)
iCRT3

>  <Synonyms> (845)
N/A

>  <Target> (845)
Wnt/¦Â-catenin

>  <Form> (845)
free base

>  <CAS> (845)
901751-47-1

>  <URL> (845)
http://www.selleckchem.com/products/icrt3.html

$$$$
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1453-58-3

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OSS_128167.cdx
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free base

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887686-02-4

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http://www.selleckchem.com/products/oss-128167.html

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  9 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  1  0  0  0  0
 32 29  1  6  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  2  0  0  0  0
 37 40  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 42  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <Mol_ID> (850)
3518

>  <Formula> (850)
C38H44N2O6

>  <MolWeight> (850)
624.76576

>  <Cat> (850)
S5144

>  <Name> (850)
Neferine

>  <Synonyms> (850)
(R)-1,2-Dimethoxyaporphine

>  <Target> (850)
Others

>  <Form> (850)
free base

>  <CAS> (850)
2292-16-2

>  <URL> (850)
http://www.selleckchem.com/products/neferine.html

$$$$
S5157 Thymol.cdx
csChFnd80/10152113492D

 11 11  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    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
    4.2000    3.6373    0.0000 O   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
    6.3000    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
    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
  2  6  1  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
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (851)
3522

>  <Formula> (851)
C10H14O

>  <MolWeight> (851)
150.21756

>  <Cat> (851)
S5157

>  <Name> (851)
Thymol

>  <Synonyms> (851)
2-isopropyl-5-methylphenol, IPMP

>  <Target> (851)
Others

>  <Form> (851)
free base

>  <CAS> (851)
89-83-8

>  <URL> (851)
http://www.selleckchem.com/products/thymol.html

$$$$
Takinib.cdx
csChFnd80/10152113492D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    3.7034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.9686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    4.8360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    6.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    6.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    4.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    4.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    6.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    7.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    7.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    3.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    2.4111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    7.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2792    3.6235    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  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 23  2  0  0  0  0
 18 24  2  0  0  0  0
M  END
>  <Mol_ID> (852)
3524

>  <Formula> (852)
C18H18N4O2

>  <MolWeight> (852)
322.36112

>  <Cat> (852)
S8663

>  <Name> (852)
Takinib

>  <Synonyms> (852)
EDHS-206

>  <Target> (852)
TAK1,IRAK4,IRAK1

>  <Form> (852)
free base

>  <CAS> (852)
1111556-37-6

>  <URL> (852)
http://www.selleckchem.com/products/takinib.html

$$$$
CA3.cdx
csChFnd80/10152113492D

 33 37  0  0  0  0  0  0  0  0999 V2000
    5.8585    5.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262    3.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7326    2.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1649    4.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    5.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8654    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9978    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5649    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3673    2.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3039    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8709    5.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5014    5.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    3.3797    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    3.0174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    4.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192    2.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6733    3.3820    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0256    3.0197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0357    4.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3110    2.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    4.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    3.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3880    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7403    1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7302    2.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3679    3.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0156    4.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8657    0.6997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0784    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  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 15  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 19  1  0  0  0  0
  7 32  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (853)
3525

>  <Formula> (853)
C23H27N3O5S2

>  <MolWeight> (853)
489.60758

>  <Cat> (853)
S8661

>  <Name> (853)
CA3

>  <Synonyms> (853)
N/A

>  <Target> (853)
YAP/TEAD interaction

>  <Form> (853)
free base

>  <CAS> (853)
300802-28-2

>  <URL> (853)
http://www.selleckchem.com/products/ca3.html

$$$$
S4791 S-allyl-L-cysteine.cdx
csChFnd80/10152113492D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (854)
3532

>  <Formula> (854)
C6H11NO2S

>  <MolWeight> (854)
161.22204

>  <Cat> (854)
S4791

>  <Name> (854)
S-allyl-L-cysteine

>  <Synonyms> (854)
S-Allylcysteine

>  <Target> (854)
Others

>  <Form> (854)
free base

>  <CAS> (854)
21593-77-1

>  <URL> (854)
http://www.selleckchem.com/products/s-allyl-l-cysteine.html

$$$$
S5115 Sodium L-ascorbyl-2-phosphate.cdx
csChFnd80/10152113492D

 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
    2.9282    5.0829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5143    2.5760    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0767    5.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.3514    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    4.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312    7.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5820    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    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> (855)
3553

>  <Formula> (855)
C6H6Na3O9P

>  <MolWeight> (855)
322.049511

>  <Cat> (855)
S5115

>  <Name> (855)
Sodium L-ascorbyl-2-phosphate

>  <Synonyms> (855)
Sodium ascorbyl monophosphate, Sodium ascorbyl phosphate

>  <Target> (855)
Others

>  <Form> (855)
sodium salt

>  <CAS> (855)
66170-10-3

>  <URL> (855)
http://www.selleckchem.com/products/sodium-l-ascorbyl-2-phosphate.html

$$$$
S5116 Bilibubin.cdx
csChFnd80/10152113492D

 43 46  0  0  0  0  0  0  0  0999 V2000
    2.5277    6.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981    4.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390    3.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017    4.1827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
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>  <Mol_ID> (856)
3554

>  <Formula> (856)
C33H36N4O6

>  <MolWeight> (856)
584.66214

>  <Cat> (856)
S5116

>  <Name> (856)
Bilibubin

>  <Synonyms> (856)
N/A

>  <Target> (856)
Others

>  <Form> (856)
free base

>  <CAS> (856)
635-65-4

>  <URL> (856)
http://www.selleckchem.com/products/bilibubin.html

$$$$
PF-06651600.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (857)
3556

>  <Formula> (857)
C15H19N5O

>  <MolWeight> (857)
285.34426

>  <Cat> (857)
S8538

>  <Name> (857)
PF-06651600

>  <Synonyms> (857)
N/A

>  <Target> (857)
JAK3 

>  <Form> (857)
free base

>  <CAS> (857)
1792180-81-4

>  <URL> (857)
http://www.selleckchem.com/products/pf-06651600.html

$$$$
S5113 Propyl gallate.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (858)
3557

>  <Formula> (858)
C10H12O5

>  <MolWeight> (858)
212.19928

>  <Cat> (858)
S5113

>  <Name> (858)
Propyl gallate

>  <Synonyms> (858)
Gallic acid propyl esterZ, n-Propyl gallate

>  <Target> (858)
Others

>  <Form> (858)
free base

>  <CAS> (858)
121-79-9

>  <URL> (858)
http://www.selleckchem.com/products/propyl-gallate.html

$$$$
S5083 Lentinan.cdx
csChFnd80/10152113492D

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A   80
n
A   81
n
M  END
>  <Mol_ID> (859)
3594

>  <Formula> (859)
C42H70O35R2

>  <MolWeight> (859)
1134.9842

>  <Cat> (859)
S5083

>  <Name> (859)
Lentinan

>  <Synonyms> (859)
A823605, Bromoduline

>  <Target> (859)
Immunology & Inflammation related

>  <CAS> (859)
37339-90-5

>  <URL> (859)
http://selleckchem.com/products/lentinan.html

$$$$
IWP-O1.cdx
csChFnd80/10152113492D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.6082    2.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (860)
3614

>  <Formula> (860)
C26H20N6O

>  <MolWeight> (860)
432.4766

>  <Cat> (860)
S8645

>  <Name> (860)
IWP-O1

>  <Synonyms> (860)
N/A

>  <Target> (860)
Wnt/beta-catenin

>  <Form> (860)
free base

>  <CAS> (860)
2074607-48-8

>  <URL> (860)
http://selleckchem.com/products/iwp-O1.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/10152113492D

 34 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (861)
3624

>  <Formula> (861)
C21H17ClF4N4O4

>  <MolWeight> (861)
500.8306928

>  <Cat> (861)
S5077

>  <Name> (861)
Regorafenib Monohydrate

>  <Synonyms> (861)
N/A

>  <Target> (861)
VEGFR,PDGFR,c-Kit,c-RET,Raf

>  <Form> (861)
monohydrate

>  <CAS> (861)
1019206-88-2

>  <URL> (861)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
S5304 2-Acetylphenothiazine.cdx
csChFnd80/10152113492D

 17 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (862)
3634

>  <Formula> (862)
C14H11NOS

>  <MolWeight> (862)
241.30824

>  <Cat> (862)
S5304

>  <Name> (862)
2-Acetylphenothiazine (ML171)

>  <Synonyms> (862)
2-APT

>  <Target> (862)
NADPH-oxidase

>  <Form> (862)
free base

>  <CAS> (862)
6631-94-3

>  <URL> (862)
http://selleckchem.com/products/2-acetylphenothiazine-ml171.html

$$$$
SNS-314.cdx
csChFnd80/10152113492D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (863)
3642

>  <Formula> (863)
C18H15ClN6OS2

>  <MolWeight> (863)
430.9343

>  <Cat> (863)
S8699

>  <Name> (863)
SNS-314 Mesylate

>  <Synonyms> (863)
N/A

>  <Target> (863)
Aurora Kinase

>  <CAS> (863)
1057249-41-8

>  <URL> (863)
http://selleckchem.com/products/sns-314.html

$$$$
S4941 Farnesol.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (864)
3644

>  <Formula> (864)
C15H26O

>  <MolWeight> (864)
222.36634

>  <Cat> (864)
S4941

>  <Name> (864)
Farnesol

>  <Synonyms> (864)
N/A

>  <Target> (864)
Others

>  <Form> (864)
free base

>  <CAS> (864)
4602-84-0

>  <URL> (864)
http://selleckchem.com/products/farnesol.html

$$$$
S4970 Nerol.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (865)
3648

>  <Formula> (865)
C10H18O

>  <MolWeight> (865)
154.24932

>  <Cat> (865)
S4970

>  <Name> (865)
Nerol

>  <Synonyms> (865)
Cis-Geraniol, Neryl alcohol

>  <Target> (865)
Others

>  <Form> (865)
free base

>  <CAS> (865)
106-25-2

>  <URL> (865)
http://selleckchem.com/products/nerol.html

$$$$
KPT-9274.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (866)
3651

>  <Formula> (866)
C35H29F3N4O3

>  <MolWeight> (866)
610.6249696

>  <Cat> (866)
S8444

>  <Name> (866)
KPT-9274

>  <Synonyms> (866)
N/A

>  <Target> (866)
NAMPT,PAK

>  <Form> (866)
free base

>  <CAS> (866)
1643913-93-2

>  <URL> (866)
http://selleckchem.com/products/kpt-9274.html

$$$$
S4962 Agmatine sulfate.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (867)
3656

>  <Formula> (867)
C5H16N4O4S

>  <MolWeight> (867)
228.26994

>  <Cat> (867)
S4962

>  <Name> (867)
Agmatine sulfate

>  <Synonyms> (867)
N/A

>  <Target> (867)
NOS

>  <CAS> (867)
2482-00-0

>  <URL> (867)
http://selleckchem.com/products/agmatine-sulfate.html

$$$$
Asciminib(ABL001).cdx
csChFnd80/10152113492D

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>  <Mol_ID> (868)
3657

>  <Formula> (868)
C20H18ClF2N5O3

>  <MolWeight> (868)
449.8384264

>  <Cat> (868)
S8555

>  <Name> (868)
Asciminib (ABL001)

>  <Synonyms> (868)
N/A

>  <Target> (868)
Bcr-Abl

>  <Form> (868)
free base

>  <CAS> (868)
1492952-76-7

>  <URL> (868)
http://selleckchem.com/products/asciminib-abl001.html

$$$$
Tenalisib (RP6530).cdx
csChFnd80/10152113492D

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AS1517499.cdx
csChFnd80/10152113492D

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RAF709.cdx
csChFnd80/10152113492D

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$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/10152113492D

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 21 23  1  0  0  0  0
 17 21  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (872)
3678

>  <Formula> (872)
C20H20N8Na2O5

>  <MolWeight> (872)
498.40294

>  <Cat> (872)
S5097

>  <Name> (872)
Methotrexate disodium

>  <Synonyms> (872)
N/A

>  <Target> (872)
DHFR,Dehydrogenase

>  <Form> (872)
disodium salt

>  <CAS> (872)
7413-34-5

>  <URL> (872)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S3880 Schisantherin A.cdx
csChFnd80/10152113492D

 39 43  0  0  0  0  0  0  0  0999 V2000
    5.3900    4.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    4.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4003    3.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542    6.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898    3.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    6.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4003    2.3949    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7595    4.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1337    6.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660    7.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    4.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898    2.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565    6.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    1.3897    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6979    1.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1440    5.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    7.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7198    8.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462    5.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    1.3897    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.5999    7.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1387    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3080    0.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7594    2.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4928    5.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8363    8.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130    0.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204    7.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0570    2.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5337    4.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    4.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0775    3.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3186    0.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4674    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6315    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7443    1.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (873)
3689

>  <Formula> (873)
C30H32O9

>  <MolWeight> (873)
536.56968

>  <Cat> (873)
S3880

>  <Name> (873)
Schisantherin A

>  <Synonyms> (873)
Gomisin C, Schisanwilsonin H, Arisanschinin K

>  <Target> (873)
OX Receptor

>  <Form> (873)
free base

>  <CAS> (873)
58546-56-8

>  <URL> (873)
http://selleckchem.com/products/schisantherin-a.html

$$$$
S5226 L-carnosine.cdx
csChFnd80/10152113492D

 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> (874)
3703

>  <Formula> (874)
C9H14N4O3

>  <MolWeight> (874)
226.23246

>  <Cat> (874)
S5226

>  <Name> (874)
L-carnosine

>  <Synonyms> (874)
Karnozin

>  <Target> (874)
Others

>  <Form> (874)
free base

>  <CAS> (874)
305-84-0

>  <URL> (874)
http://selleckchem.com/products/l-carnosine.html

$$$$
S5229 Isosorbide dinitrate.cdx
csChFnd80/10152113492D

 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> (875)
3706

>  <Formula> (875)
C6H8N2O8

>  <MolWeight> (875)
236.13632

>  <Cat> (875)
S5229

>  <Name> (875)
Isosorbide dinitrate

>  <Synonyms> (875)
Sorbide nitrate, Sorbidnitrate, Isordil, Nitrosorbide

>  <Target> (875)
Others

>  <Form> (875)
free base

>  <CAS> (875)
87-33-2

>  <URL> (875)
http://selleckchem.com/products/isosorbide-dinitrate.html

$$$$
S5321 Y15.cdx
csChFnd80/10152113492D

 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> (876)
3722

>  <Formula> (876)
C6H14Cl4N4

>  <MolWeight> (876)
284.01416

>  <Cat> (876)
S5321

>  <Name> (876)
Y15

>  <Synonyms> (876)
1,2,4,5-Benzenetetraamine tetrahydrochloride

>  <Target> (876)
FAK

>  <Form> (876)
tetrahydrochloride 

>  <CAS> (876)
4506-66-5

>  <URL> (876)
http://selleckchem.com/products/y15.html

$$$$
S5257 Doxapram.cdx
csChFnd80/10152113492D

 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> (877)
3732

>  <Formula> (877)
C24H30N2O2

>  <MolWeight> (877)
378.5072

>  <Cat> (877)
S5257

>  <Name> (877)
Doxapram

>  <Synonyms> (877)
N/A

>  <Target> (877)
Others

>  <Form> (877)
free base

>  <CAS> (877)
309-29-5

>  <URL> (877)
http://selleckchem.com/products/doxapram.html

$$$$
S5313 SC66.cdx
csChFnd80/10152113492D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (878)
3735

>  <Formula> (878)
C18H16N2O

>  <MolWeight> (878)
276.33244

>  <Cat> (878)
S5313

>  <Name> (878)
SC66

>  <Synonyms> (878)
N/A

>  <Target> (878)
Akt

>  <Form> (878)
free base

>  <CAS> (878)
871361-88-5

>  <URL> (878)
http://selleckchem.com/products/sc66.html

$$$$
S5314 HTHQ.cdx
csChFnd80/10152113492D

 17 17  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
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.5000    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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    0.0000    4.2000    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
    0.0000    1.4000    0.0000 O   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
    9.6995    4.2000    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
   12.1244    4.2000    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
  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
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 14 15  1  0  0  0  0
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  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (879)
3736

>  <Formula> (879)
C15H24O2

>  <MolWeight> (879)
236.34986

>  <Cat> (879)
S5314

>  <Name> (879)
HTHQ(1-O-Hexyl-2,3,5-trimethylhydroquinone)

>  <Synonyms> (879)
N/A

>  <Target> (879)
Others

>  <CAS> (879)
148081-72-5

>  <URL> (879)
http://selleckchem.com/products/hthq-1-o-hexyl-2-3-5-trimethylhydroquinone.html

$$$$
S5318 Acacetin.cdx
csChFnd80/10152113492D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6500    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (880)
3739

>  <Formula> (880)
C16H12O5

>  <MolWeight> (880)
284.26348

>  <Cat> (880)
S5318

>  <Name> (880)
Acacetin

>  <Synonyms> (880)
Linarigenin, 5,7-dihydroxy-4'-methoxyflavone, 4'-Methoxyapigenin

>  <Target> (880)
Immunology & Inflammation related

>  <Form> (880)
free base

>  <CAS> (880)
480-44-4

>  <URL> (880)
http://selleckchem.com/products/acacetin.html

$$$$
AZD1390.cdx
csChFnd80/10152113492D

 35 39  0  0  0  0  0  0  0  0999 V2000
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    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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    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> (881)
3741

>  <Formula> (881)
C27H32FN5O2

>  <MolWeight> (881)
477.5736832

>  <Cat> (881)
S8680

>  <Name> (881)
AZD1390

>  <Synonyms> (881)
N/A

>  <Target> (881)
ATM/ATR

>  <Form> (881)
free base

>  <CAS> (881)
2089288-03-7

>  <URL> (881)
http://selleckchem.com/products/azd1390.html

$$$$
S5098 Gefitinib hydrochloride.cdx
csChFnd80/10152113492D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.9179    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (882)
3743

>  <Formula> (882)
C22H25Cl2FN4O3

>  <MolWeight> (882)
483.3633032

>  <Cat> (882)
S5098

>  <Name> (882)
Gefitinib hydrochloride

>  <Synonyms> (882)
ZD1839 hydrochloride

>  <Target> (882)
EGFR

>  <Form> (882)
hydrochloride 

>  <CAS> (882)
184475-55-6

>  <URL> (882)
http://selleckchem.com/products/gefitinib-hydrochloride.html

$$$$
S5279 Fendiline hydrochloride.cdx
csChFnd80/10152113492D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6324    3.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    1.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    5.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    5.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    0.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    6.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    6.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2582    2.7811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    7.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4667    3.4789    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6753    2.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4667    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6753    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8882    3.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8881    0.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1008    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1009    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2031    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (883)
3749

>  <Formula> (883)
C23H26ClN

>  <MolWeight> (883)
351.91224

>  <Cat> (883)
S5279

>  <Name> (883)
Fendiline hydrochloride

>  <Synonyms> (883)
N/A

>  <Target> (883)
Calcium Channel,Ras

>  <Form> (883)
hydrochloride 

>  <CAS> (883)
13636-18-5

>  <URL> (883)
http://selleckchem.com/products/fendiline-hydrochloride.html

$$$$
S5343 Vanillic acid.cdx
csChFnd80/10152113492D

 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> (884)
3770

>  <Formula> (884)
C8H8O4

>  <MolWeight> (884)
168.14672

>  <Cat> (884)
S5343

>  <Name> (884)
Vanillic acid

>  <Synonyms> (884)
4-hydroxy-3-methoxybenzoic acid

>  <Target> (884)
Others

>  <Form> (884)
free base

>  <CAS> (884)
121-34-6

>  <URL> (884)
http://selleckchem.com/products/vanillic-acid.html

$$$$
S5345 Nerolidol.cdx
csChFnd80/10152113492D

 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> (885)
3772

>  <Formula> (885)
C15H26O

>  <MolWeight> (885)
222.36634

>  <Cat> (885)
S5345

>  <Name> (885)
Nerolidol

>  <Synonyms> (885)
Peruviol

>  <Target> (885)
Others

>  <Form> (885)
free base

>  <CAS> (885)
7212-44-4

>  <URL> (885)
http://selleckchem.com/products/nerolidol.html

$$$$
PK11007.cdx
csChFnd80/10152113492D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (886)
3799

>  <Formula> (886)
C6H5ClN2O4S

>  <MolWeight> (886)
236.6329

>  <Cat> (886)
S8728

>  <Name> (886)
PK11007

>  <Synonyms> (886)
N/A

>  <Target> (886)
p53

>  <Form> (886)
free base

>  <CAS> (886)
38275-34-2

>  <URL> (886)
http://selleckchem.com/products/pk11007.html

$$$$
S3792 Guggulsterone E&Z.cdx
csChFnd80/10152113492D

 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> (887)
3801

>  <Formula> (887)
C21H28O2

>  <MolWeight> (887)
312.44582

>  <Cat> (887)
S3792

>  <Name> (887)
Guggulsterone E&Z

>  <Synonyms> (887)
N/A

>  <Target> (887)
FXR

>  <Form> (887)
free base

>  <CAS> (887)
95975-55-6

>  <URL> (887)
http://selleckchem.com/products/guggulsterone.html

$$$$
S4853 Ecabet sodium.cdx
csChFnd80/10152113492D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4246    4.8817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6320    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    3.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2126    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    6.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    4.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    6.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.7894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6320    2.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    7.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    1.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    6.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    9.0901    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5207    1.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697    7.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357   10.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375    9.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375    9.0901    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2697    9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    6.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    2.1054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433    9.1157    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  6  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  6  0  0  0
  8 16  1  1  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
>  <Mol_ID> (888)
3809

>  <Formula> (888)
C20H27NaO5S

>  <MolWeight> (888)
402.48015

>  <Cat> (888)
S4853

>  <Name> (888)
Ecabet sodium

>  <Synonyms> (888)
TA-2711, TA-2711E

>  <Target> (888)
Others

>  <Form> (888)
sodium salt 

>  <CAS> (888)
86408-72-2

>  <URL> (888)
http://selleckchem.com/products/ecabet-sodium.html

$$$$
S5069 Dabrafenib Mesylate.cdx
csChFnd80/10152113492D

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.1777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    5.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    2.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7947    8.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2695    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5202    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8517    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8921    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6010    2.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2236    0.5042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7938    3.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1938    3.4356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.1938    4.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5938    3.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1938    2.0356    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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  8  1  1  0  0  0  0
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  4  7  1  0  0  0  0
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 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 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> (889)
3815

>  <Formula> (889)
C24H24F3N5O5S3

>  <MolWeight> (889)
615.6680696

>  <Cat> (889)
S5069

>  <Name> (889)
Dabrafenib Mesylate

>  <Synonyms> (889)
GSK2118436 Mesylate

>  <Target> (889)
Raf

>  <Form> (889)
mesylate

>  <CAS> (889)
1195768-06-9

>  <URL> (889)
http://selleckchem.com/products/dabrafenib-mesylate.html

$$$$
S5256 Benproperine phosphate.cdx
csChFnd80/10152113492D

 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
    0.0000    2.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0742    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0923    4.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    6.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    6.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6502    8.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5205    4.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1205    2.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1205    5.4206    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  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  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
 24 28  2  0  0  0  0
M  END
>  <Mol_ID> (890)
3835

>  <Formula> (890)
C21H30NO5P

>  <MolWeight> (890)
407.440361

>  <Cat> (890)
S5256

>  <Name> (890)
Benproperine phosphate

>  <Synonyms> (890)
Blascorid, Pirexyl phosphate

>  <Target> (890)
Others

>  <Form> (890)
phosphate 

>  <CAS> (890)
19428-14-9

>  <URL> (890)
http://selleckchem.com/products/benproperine-phosphate.html

$$$$
S5377 Dibutyl phthalate.cdx
csChFnd80/10152113492D

 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
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 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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    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    4.2000    0.0000 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
  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
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (891)
3852

>  <Formula> (891)
C16H22O4

>  <MolWeight> (891)
278.34348

>  <Cat> (891)
S5377

>  <Name> (891)
Dibutyl phthalate

>  <Synonyms> (891)
N/A

>  <Target> (891)
Others

>  <Form> (891)
free base

>  <CAS> (891)
84-74-2

>  <URL> (891)
http://selleckchem.com/products/dibutyl-phthalate.html

$$$$
S5380 7-Hydroxyflavone.cdx
csChFnd80/10152113492D

 18 20  0  0  0  0  0  0  0  0999 V2000
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   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
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    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    0.0000    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 13  1  0  0  0  0
M  END
>  <Mol_ID> (892)
3855

>  <Formula> (892)
C15H10O3

>  <MolWeight> (892)
238.2381

>  <Cat> (892)
S5380

>  <Name> (892)
7-Hydroxyflavone

>  <Synonyms> (892)
N/A

>  <Form> (892)
free base

>  <CAS> (892)
6665-86-7 

>  <URL> (892)
http://selleckchem.com/products/7-hydroxyflavone.html

$$$$
S5383 Erucic acid.cdx
csChFnd80/10152113492D

 24 23  0  0  0  0  0  0  0  0999 V2000
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    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
   12.1244    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
   13.3368    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
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  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> (893)
3857

>  <Formula> (893)
C22H42O2

>  <MolWeight> (893)
338.56768

>  <Cat> (893)
S5383

>  <Name> (893)
Erucic acid

>  <Synonyms> (893)
cis-13-docosenoic acid

>  <Target> (893)
Others

>  <Form> (893)
free base

>  <CAS> (893)
112-86-7

>  <URL> (893)
http://selleckchem.com/products/erucic-acid.html

$$$$
S5422 Trimethyloctadecylammonium bromide.cdx
csChFnd80/10152113492D

 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> (894)
3865

>  <Formula> (894)
C21H46BrN

>  <MolWeight> (894)
392.50064

>  <Cat> (894)
S5422

>  <Name> (894)
Trimethyloctadecylammonium bromide

>  <Synonyms> (894)
Octadecyltrimethylammonium bromide

>  <Target> (894)
Dynamin

>  <Form> (894)
bromide 

>  <CAS> (894)
1120-02-1

>  <URL> (894)
http://selleckchem.com/products/trimethyloctadecylammonium-bromide.html

$$$$
S5425 Phenylglyoxal hydrate.cdx
csChFnd80/10152113492D

 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> (895)
3868

>  <Formula> (895)
C8H8O3

>  <MolWeight> (895)
152.14732

>  <Cat> (895)
S5425

>  <Name> (895)
Phenylglyoxal hydrate

>  <Synonyms> (895)
1-Phenylethanedione hydrate

>  <Target> (895)
Dehydrogenase

>  <Form> (895)
free base

>  <CAS> (895)
1075-06-5

>  <URL> (895)
http://selleckchem.com/products/phenylglyoxal-hydrate.html

$$$$
S5451 Ferulic acid methylester.cdx
csChFnd80/10152113492D

 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> (896)
3885

>  <Formula> (896)
C11H12O4

>  <MolWeight> (896)
208.21058

>  <Cat> (896)
S5451

>  <Name> (896)
Ferulic acid methyl ester

>  <Synonyms> (896)
Methyl Ferulate, Methyl 4'-hydroxy-3'-methoxycinnamate

>  <Target> (896)
Immunology & Inflammation related

>  <Form> (896)
free base

>  <CAS> (896)
149567

>  <URL> (896)
http://selleckchem.com/products/ferulic-acid-methylester.html

$$$$
S5452 Sanguinarine chloride.cdx
csChFnd80/10152113492D

 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> (897)
3886

>  <Formula> (897)
C20H14ClNO4

>  <MolWeight> (897)
367.78246

>  <Cat> (897)
S5452

>  <Name> (897)
Sanguinarine chloride

>  <Synonyms> (897)
N/A

>  <Target> (897)
phosphatase

>  <Form> (897)
chloride 

>  <CAS> (897)
5578-73-4

>  <URL> (897)
http://selleckchem.com/products/sanguinarine-chloride.html

$$$$
S5453 Hyperoside.cdx
csChFnd80/10152113492D

 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> (898)
3887

>  <Formula> (898)
C21H20O12

>  <MolWeight> (898)
464.3763

>  <Cat> (898)
S5453

>  <Name> (898)
Hyperoside

>  <Synonyms> (898)
Hyperin, Quercetin 3-galactoside

>  <Target> (898)
Others

>  <Form> (898)
free base

>  <CAS> (898)
482-36-0

>  <URL> (898)
http://selleckchem.com/products/hyperoside.html

$$$$
S5454 Saikosaponin D.cdx
csChFnd80/10152113492D

 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
    3.6373    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    4.9015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8429    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    2.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (899)
3888

>  <Formula> (899)
C42H68O13

>  <MolWeight> (899)
780.98152

>  <Cat> (899)
S5454

>  <Name> (899)
Saikosaponin D

>  <Synonyms> (899)
N/A

>  <Target> (899)
ATPase

>  <Form> (899)
free base

>  <CAS> (899)
20874-52-6

>  <URL> (899)
http://selleckchem.com/products/saikosaponin-d.html

$$$$
S5456 Isobavachalcone.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (900)
3890

>  <Formula> (900)
C20H20O4

>  <MolWeight> (900)
324.3704

>  <Cat> (900)
S5456

>  <Name> (900)
Isobavachalcone

>  <Synonyms> (900)
Corylifolinin

>  <Target> (900)
Anti-infection

>  <Form> (900)
free base

>  <CAS> (900)
20784-50-3

>  <URL> (900)
http://selleckchem.com/products/isobavachalcone.html

$$$$
S5457 Curculigoside.cdx
csChFnd80/10152113492D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (901)
3891

>  <Formula> (901)
C22H26O11

>  <MolWeight> (901)
466.43524

>  <Cat> (901)
S5457

>  <Name> (901)
Curculigoside

>  <Synonyms> (901)
Curculigoside A

>  <Target> (901)
Immunology & Inflammation related

>  <Form> (901)
free base

>  <CAS> (901)
85643-19-2

>  <URL> (901)
http://selleckchem.com/products/curculigoside.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (902)
3892

>  <Formula> (902)
C29H36O15

>  <MolWeight> (902)
624.58714

>  <Cat> (902)
S5458

>  <Name> (902)
Verbascoside

>  <Synonyms> (902)
Acteoside, Kusaginin

>  <Target> (902)
Immunology & Inflammation related

>  <Form> (902)
free base

>  <CAS> (902)
61276-17-3

>  <URL> (902)
http://selleckchem.com/products/verbascoside.html

$$$$
S5459 Aucubin.cdx
csChFnd80/10152113492D

 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
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M  END
>  <Mol_ID> (903)
3893

>  <Formula> (903)
C15H22O9

>  <MolWeight> (903)
346.32978

>  <Cat> (903)
S5459

>  <Name> (903)
Aucubin

>  <Synonyms> (903)
Rhinanthin

>  <Target> (903)
Immunology & Inflammation related

>  <Form> (903)
free base

>  <CAS> (903)
479-98-1

>  <URL> (903)
http://selleckchem.com/products/aucubin.html

$$$$
S5463 Curcurbitacin IIA.cdx
csChFnd80/10152113492D

 43 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (904)
3897

>  <Formula> (904)
C32H50O8

>  <MolWeight> (904)
562.7346

>  <Cat> (904)
S5463

>  <Name> (904)
Curcurbitacin IIA

>  <Synonyms> (904)
Hemslecin A, Dihydrocucurbitacin Q1

>  <Target> (904)
Immunology & Inflammation related

>  <Form> (904)
free base

>  <CAS> (904)
58546-34-2

>  <URL> (904)
http://selleckchem.com/products/curcurbitacin-iia.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/10152113492D

 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
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M  END
>  <Mol_ID> (905)
3898

>  <Formula> (905)
C20H16O5

>  <MolWeight> (905)
336.33804

>  <Cat> (905)
S5464

>  <Name> (905)
Psoralidin

>  <Synonyms> (905)
N/A

>  <Target> (905)
Estrogen/progestogen Receptor

>  <Form> (905)
free base

>  <CAS> (905)
18642-23-4

>  <URL> (905)
http://selleckchem.com/products/psoralidin.html

$$$$
S5468 KaeMpferol-3-O-glucorhaMnoside.cdx
csChFnd80/10152113492D

 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
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    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> (906)
3901

>  <Formula> (906)
C27H30O15

>  <MolWeight> (906)
594.5181

>  <Cat> (906)
S5468

>  <Name> (906)
Kaempferol-3-O-glucorhamnoside

>  <Synonyms> (906)
Kaempferol 3-neohesperidoside

>  <Target> (906)
Others

>  <Form> (906)
salt

>  <CAS> (906)
40437-72-7

>  <URL> (906)
http://selleckchem.com/products/kaempferol-3-o-glucorhamnoside.html

$$$$
S5471 Monotropein.cdx
csChFnd80/10152113492D

 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
    3.6952    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657    8.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405    6.2675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4402    9.0869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2222    6.9698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4405    4.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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> (907)
3903

>  <Formula> (907)
C16H22O11

>  <MolWeight> (907)
390.33928

>  <Cat> (907)
S5471

>  <Name> (907)
Monotropein

>  <Synonyms> (907)
N/A

>  <Target> (907)
Immunology & Inflammation related

>  <Form> (907)
free base

>  <CAS> (907)
5945-50-6

>  <URL> (907)
http://selleckchem.com/products/monotropein.html

$$$$
S5516 Ellagic Acid, Dihydrate.cdx
csChFnd80/10152113492D

 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> (908)
3915

>  <Formula> (908)
C14H8O9

>  <MolWeight> (908)
320.20792

>  <Cat> (908)
S5516

>  <Name> (908)
Ellagic Acid hydrate

>  <Synonyms> (908)
N/A

>  <Target> (908)
Casein Kinase

>  <Form> (908)
monohydrate 

>  <CAS> (908)
 314041-08-2

>  <URL> (908)
http://selleckchem.com/products/ellagic-acid-hydrate.html

$$$$
S5522 S-Trityl-L-cysteine.cdx
csChFnd80/10152113492D

 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> (909)
3920

>  <Formula> (909)
C22H21NO2S

>  <MolWeight> (909)
363.47264

>  <Cat> (909)
S5522

>  <Name> (909)
H-Cys(Trt)-OH

>  <Synonyms> (909)
L-Cys(Trt)-OH, H-L-Cys(Trt)-OH, S-Tritylcysteine

>  <Target> (909)
Kinesin

>  <Form> (909)
free base

>  <CAS> (909)
328542

>  <URL> (909)
http://selleckchem.com/products/h-cys-trt-oh.html

$$$$
S5529 Galangin.cdx
csChFnd80/10152113492D

 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> (910)
3925

>  <Formula> (910)
C15H10O5

>  <MolWeight> (910)
270.2369

>  <Cat> (910)
S5529

>  <Name> (910)
Galangin

>  <Synonyms> (910)
3,5,7-trihydroxyflavone; Norizalpinin

>  <Target> (910)
P450 (e.g. CYP17)

>  <Form> (910)
free base

>  <CAS> (910)
548-83-4

>  <URL> (910)
http://selleckchem.com/products/galangin.html

$$$$
S5554 Lanatoside C.cdx
csChFnd80/10152113492D

 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> (911)
3938

>  <Formula> (911)
C49H76O20

>  <MolWeight> (911)
985.11574

>  <Cat> (911)
S5554

>  <Name> (911)
Lanatoside C

>  <Synonyms> (911)
N/A

>  <Target> (911)
ATPase

>  <Form> (911)
free base

>  <CAS> (911)
17575-22-3

>  <URL> (911)
http://selleckchem.com/products/lanatoside-c.html

$$$$
S5579 Chelidonic acid.cdx
csChFnd80/10152113492D

 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> (912)
3953

>  <Formula> (912)
C7H4O6

>  <MolWeight> (912)
184.10306

>  <Cat> (912)
S5579

>  <Name> (912)
Chelidonic acid

>  <Synonyms> (912)
Jerva acid, Jervaic acid, ¦Ã-Pyrone-2,6-dicarboxylic acid

>  <Target> (912)
Immunology & Inflammation related

>  <Form> (912)
free base

>  <CAS> (912)
99-32-1

>  <URL> (912)
http://selleckchem.com/products/chelidonic-acid.html

$$$$
S5584 Citronellol.cdx
csChFnd80/10152113492D

 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> (913)
3957

>  <Formula> (913)
C10H20O

>  <MolWeight> (913)
156.2652

>  <Cat> (913)
S5584

>  <Name> (913)
Citronellol

>  <Synonyms> (913)
dihydrogeraniol, (¡À)-¦Â-Citronellol

>  <Target> (913)
Others

>  <Form> (913)
free base

>  <CAS> (913)
106-22-9

>  <URL> (913)
http://selleckchem.com/products/citronellol.html

$$$$
S5588 Creatine.cdx
csChFnd80/10152113492D

  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> (914)
3960

>  <Formula> (914)
C4H9N3O2

>  <MolWeight> (914)
131.13316

>  <Cat> (914)
S5588

>  <Name> (914)
Creatine

>  <Synonyms> (914)
Methylguanidoacetic acid

>  <Target> (914)
Others

>  <Form> (914)
free base

>  <CAS> (914)
57-00-1

>  <URL> (914)
http://selleckchem.com/products/creatine.html

$$$$
S5634 L-arginine.cdx
csChFnd80/10152113492D

 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
    3.6373    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (915)
3974

>  <Formula> (915)
C6H14N4O2

>  <MolWeight> (915)
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>  <Cat> (915)
S5634

>  <Name> (915)
L-arginine

>  <Synonyms> (915)
N/A

>  <Target> (915)
Others

>  <Form> (915)
free base

>  <CAS> (915)
74-79-3

>  <URL> (915)
http://selleckchem.com/products/l-arginine.html

$$$$
S5635 L-cysteine.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (916)
3975

>  <Formula> (916)
C3H7NO2S

>  <MolWeight> (916)
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>  <Cat> (916)
S5635

>  <Name> (916)
L-cysteine

>  <Synonyms> (916)
N/A

>  <Target> (916)
Others

>  <Form> (916)
free base

>  <CAS> (916)
 52-90-4

>  <URL> (916)
http://selleckchem.com/products/l-cysteine.html

$$$$
UM-164.cdx
csChFnd80/10152113492D

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 30 34  1  0  0  0  0
  7 35  1  0  0  0  0
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 39  7  1  0  0  0  0
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M  END
>  <Mol_ID> (917)
3977

>  <Formula> (917)
C30H31F3N8O3S

>  <MolWeight> (917)
640.6791496

>  <Cat> (917)
S8706

>  <Name> (917)
UM-164

>  <Synonyms> (917)
N/A

>  <Target> (917)
Src,p38 MAPK

>  <Form> (917)
free base

>  <CAS> (917)
903564-48-7

>  <URL> (917)
http://selleckchem.com/products/um-164.html

$$$$

csChFnd80/10152113492D

 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
   16.9741    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> (918)
3978

>  <Formula> (918)
C21H24O6

>  <MolWeight> (918)
372.41166

>  <Cat> (918)
S3917

>  <Name> (918)
Tetrahydrocurcumin

>  <Synonyms> (918)
Tetrahydrodiferuloylmethane

>  <Target> (918)
others

>  <CAS> (918)
36062-04-1

>  <URL> (918)
http://selleckchem.com/products/.html

$$$$
S3937 Pterostilbene.cdx
csChFnd80/10152113492D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (919)
3982

>  <Formula> (919)
C16H16O3

>  <MolWeight> (919)
256.29644

>  <Cat> (919)
S3937

>  <Name> (919)
Pterostilbene

>  <Synonyms> (919)
N/A

>  <Target> (919)
autophagy

>  <Form> (919)
free base

>  <CAS> (919)
537-42-8

>  <URL> (919)
http://selleckchem.com/products/.html

$$$$
S5205 Nilotinib  hydrochloride.cdx
csChFnd80/10152113492D

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   16.9744    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   16.9744    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   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
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  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
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  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
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 37  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
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (920)
3988

>  <Formula> (920)
C28H23ClF3N7O

>  <MolWeight> (920)
565.9767296

>  <Cat> (920)
S5205

>  <Name> (920)
Nilotinib hydrochloride

>  <Synonyms> (920)
AMN-107 HCl

>  <Target> (920)
Bcr-Abl

>  <Form> (920)
hydrochloride 

>  <CAS> (920)
923288-95-3

>  <URL> (920)
http://selleckchem.com/products/nilotinib-hydrochloride.html

$$$$
S5369 Ethoxyquin.cdx
csChFnd80/10152113492D

 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
    7.2746    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8658    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  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> (921)
4004

>  <Formula> (921)
C14H19NO

>  <MolWeight> (921)
217.30676

>  <Cat> (921)
S5369

>  <Name> (921)
Ethoxyquin

>  <Form> (921)
free base

>  <CAS> (921)
91-53-2

$$$$
S5373 Pseudolaric Acid B.cdx
csChFnd80/10152113492D

 32 34  0  0  0  0  0  0  0  0999 V2000
    7.1943    7.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1943    8.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3730    6.4101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2523    6.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943    5.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730    9.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4519    8.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8680    9.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6045    7.0731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8047    7.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    6.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9944    4.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6045    8.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730   10.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523    9.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4625    6.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0939    6.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    7.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    5.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9944    3.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9729    4.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155    7.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    8.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    5.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4045    2.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3096    1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0204    2.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7678    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7412    1.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3890    5.0733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  3 32  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
  9 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  2  0  0  0  0
 15 18  2  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (922)
4005

>  <Formula> (922)
C23H28O8

>  <MolWeight> (922)
432.46362

>  <Cat> (922)
S5373

>  <Name> (922)
Pseudolaric Acid B

>  <Synonyms> (922)
N/A

>  <Target> (922)
p38

>  <Form> (922)
S5369

>  <CAS> (922)
82508-31-4 

>  <URL> (922)
http://selleckchem.com/products/.html

$$$$
S5466 Saikosaponin A.cdx
csChFnd80/10152113492D

 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
    3.6688    2.7833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4484    2.0764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2327    2.7759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2269    4.1853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4470    4.8922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6735    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.5282    4.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132    4.8828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0977    4.1769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1053    2.7703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3283    2.0697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9768    4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9768    2.7759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1369    2.1061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1369    4.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3043    4.1227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2949    2.7768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4558    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6260    2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6498    6.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4731    6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8102    6.1162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7887    4.7705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9371    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1143    4.7334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9800    6.7744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1335    6.0772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3072    6.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3380    8.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1844    8.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0004    8.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7562    2.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7591    7.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5031    4.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4261    4.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3237    4.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2987    1.3830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4596    3.3936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9097    1.4066    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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 32 36  1  0  0  0  0
 33 34  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 36 43  1  1  0  0  0
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 32 44  1  1  0  0  0
 21 22  1  0  0  0  0
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 29 47  1  1  0  0  0
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 42 14  1  0  0  0  0
  2 12  1  6  0  0  0
 16 49  1  1  0  0  0
  5  6  1  0  0  0  0
 17 50  1  1  0  0  0
 18 13  1  1  0  0  0
  2 13  1  0  0  0  0
 40 51  1  0  0  0  0
 14 15  1  0  0  0  0
 40 52  1  0  0  0  0
 44 45  1  0  0  0  0
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 33 54  1  6  0  0  0
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 27 29  1  0  0  0  0
 19 56  1  6  0  0  0
 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
 53  1  1  0  0  0  0
 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> (923)
4017

>  <Formula> (923)
C42H68O13

>  <MolWeight> (923)
780.98152

>  <Cat> (923)
S5466

>  <Name> (923)
Saikosaponin A

>  <Synonyms> (923)
N/A

>  <Target> (923)
NF-¦ÊB

>  <Form> (923)
free base

>  <CAS> (923)
20736-09-8

>  <URL> (923)
http://selleckchem.com/products/.html

$$$$
S5542 7-Nitroindazole.cdx
csChFnd80/10152113492D

 12 13  0  0  0  0  0  0  0  0999 V2000
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    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
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M  END
>  <Mol_ID> (924)
4032

>  <Formula> (924)
C7H5N3O2

>  <MolWeight> (924)
163.1335

>  <Cat> (924)
S5542

>  <Name> (924)
7-Nitroindazole

>  <Synonyms> (924)
N/A

>  <Target> (924)
neuronal?nitric oxide synthase

>  <Form> (924)
free base

>  <CAS> (924)
2942-42-9

>  <URL> (924)
http://selleckchem.com/products/.html

$$$$
S5623 Bedaquiline.cdx
csChFnd80/10152113492D

 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
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    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
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 10  5  1  0  0  0  0
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 11 13  1  1  0  0  0
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 18 13  1  0  0  0  0
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 23 24  1  0  0  0  0
 28 23  2  0  0  0  0
 24 25  2  0  0  0  0
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 30 31  1  0  0  0  0
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  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (925)
4038

>  <Formula> (925)
C32H31BrN2O2

>  <MolWeight> (925)
555.50474

>  <Cat> (925)
S5623

>  <Name> (925)
Bedaquiline

>  <Synonyms> (925)
TMC207; R207910

>  <Target> (925)
tuberculosis

>  <Form> (925)
free base

>  <CAS> (925)
843663-66-1

>  <URL> (925)
http://selleckchem.com/products/.html

$$$$
Lazertinib (YH25448,GNS-1480).cdx
csChFnd80/10152113492D

 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
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M  END
>  <Mol_ID> (926)
4041

>  <Formula> (926)
C30H34N8O3

>  <MolWeight> (926)
554.64276

>  <Cat> (926)
S8724

>  <Name> (926)
Lazertinib (YH25448,GNS-1480)

>  <Form> (926)
free base

>  <CAS> (926)
1903008-80-9

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/10152113492D

 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
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    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
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (927)
4048

>  <Formula> (927)
C9H10O5

>  <MolWeight> (927)
198.1727

>  <Cat> (927)
S5550

>  <Name> (927)
Ethyl gallate

>  <Synonyms> (927)
N/A

>  <Target> (927)
NF-¦ÊB

>  <CAS> (927)
831-61-8

>  <URL> (927)
http://selleckchem.com/products/.html

$$$$
S9329 Orcinol.cdx
csChFnd80/10152113492D

  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
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M  END
>  <Mol_ID> (928)
4067

>  <Formula> (928)
C7H8O2

>  <MolWeight> (928)
124.13722

>  <Cat> (928)
S9329

>  <Name> (928)
Orcinol

>  <Target> (928)
Others

>  <CAS> (928)
504-15-4

$$$$
S9374 2',5'-Dihydroxyacetophenone.cdx
csChFnd80/10152113492D

 11 11  0  0  0  0  0  0  0  0999 V2000
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  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> (929)
4087

>  <Formula> (929)
C8H8O3

>  <MolWeight> (929)
152.14732

>  <Cat> (929)
S9374

>  <Name> (929)
2',5'-Dihydroxyacetophenone

>  <CAS> (929)
490-78-8

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/10152113492D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4329    2.0759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6508    2.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2146    2.7692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4329    0.6931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8656    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    4.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    4.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6508    1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    1.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    5.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809    2.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (930)
4089

>  <Formula> (930)
C15H24N2O2

>  <MolWeight> (930)
264.36326

>  <Cat> (930)
S9384

>  <Name> (930)
Sophocarpine Monohydrate

>  <Form> (930)
free base

>  <CAS> (930)
 145572-44-7

$$$$
S9400 Rhynchophylline.cdx
csChFnd80/10152113492D

 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> (931)
4098

>  <Formula> (931)
C22H28N2O4

>  <MolWeight> (931)
384.46872

>  <Cat> (931)
S9400

>  <Name> (931)
Rhynchophylline

>  <Form> (931)
free base

>  <CAS> (931)
76-66-4

$$$$
S9401 3,6'-Disinapoyl sucrose.cdx
csChFnd80/10152113492D

 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> (932)
4099

>  <Formula> (932)
C34H42O19

>  <MolWeight> (932)
754.68588

>  <Cat> (932)
S9401

>  <Name> (932)
 3,6'-Disinapoyl sucrose

>  <Form> (932)
free base

>  <CAS> (932)
139891-98-8

$$$$
S9403 Ecliptasaponin A.cdx
csChFnd80/10152113492D

 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
    7.3882    4.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5630    4.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3882    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1718    3.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1511    1.9420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6833    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1138    0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9415    1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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4101

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free base

>  <CAS> (933)
78285-90-2

$$$$
S9406 Sauchinone.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (934)
4104

>  <Formula> (934)
C20H20O6

>  <MolWeight> (934)
356.3692

>  <Cat> (934)
S9406

>  <Name> (934)
Sauchinone

>  <CAS> (934)
177931-17-8

$$$$
S9411 Liensinine.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (935)
4109

>  <Formula> (935)
C37H42N2O6

>  <MolWeight> (935)
610.73918

>  <Cat> (935)
S9411

>  <Name> (935)
Liensinine

>  <Form> (935)
free base

>  <CAS> (935)
2586-96-1

$$$$
S9413 Yangonin.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (936)
4111

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>  <MolWeight> (936)
258.26926

>  <Cat> (936)
S9413

>  <Name> (936)
Yangonin

>  <Form> (936)
free base

>  <CAS> (936)
500-62-9

$$$$
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csChFnd80/10152113492D

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M  END
>  <Mol_ID> (937)
4112

>  <Formula> (937)
C29H44O8

>  <MolWeight> (937)
520.65486

>  <Cat> (937)
S9414

>  <Name> (937)
Cyasterone

>  <Form> (937)
free base

>  <CAS> (937)
17086-76-9

$$$$
S9416 Triptonide.cdx
csChFnd80/10152113492D

 27 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (938)
4113

>  <Formula> (938)
C20H22O6

>  <MolWeight> (938)
358.38508

>  <Cat> (938)
S9416

>  <Name> (938)
Triptonide

>  <Form> (938)
free base

>  <CAS> (938)
38647-11-9

$$$$
S9417 Homoplantaginin.cdx
csChFnd80/10152113492D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (939)
4114

>  <Formula> (939)
C22H22O11

>  <MolWeight> (939)
462.40348

>  <Cat> (939)
S9417

>  <Name> (939)
Homoplantaginin

>  <Form> (939)
free base

>  <CAS> (939)
17680-84-1

$$$$
S9423 Narcissoside.cdx
csChFnd80/10152113492D

 44 48  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (940)
4119

>  <Formula> (940)
C28H32O16

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Narcissoside

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free base

>  <CAS> (940)
604-80-8

$$$$
S9428 Brazilin.cdx
csChFnd80/10152113492D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (941)
4123

>  <Formula> (941)
C16H14O5

>  <MolWeight> (941)
286.27936

>  <Cat> (941)
S9428

>  <Name> (941)
Brazilin

>  <Form> (941)
free base

>  <CAS> (941)
474-07-7

$$$$
S9430 Tomatidine.cdx
csChFnd80/10152113492D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (942)
4125

>  <Formula> (942)
C27H46ClNO2

>  <MolWeight> (942)
452.11264

>  <Cat> (942)
S9430

>  <Name> (942)
Tomatidine

>  <Form> (942)
free base

>  <CAS> (942)
6192-62-7

$$$$
S9431 Dehydrocorydalin.cdx
csChFnd80/10152113492D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (943)
4126

>  <Formula> (943)
C22H24NO4+

>  <MolWeight> (943)
366.43026

>  <Cat> (943)
S9431

>  <Name> (943)
Dehydrocorydalin

>  <Form> (943)
free base

>  <CAS> (943)
30045-16-0

$$$$
S9437 Echinatin.cdx
csChFnd80/10152113492D

 20 21  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (944)
4131

>  <Formula> (944)
C16H14O4

>  <MolWeight> (944)
270.27996

>  <Cat> (944)
S9437

>  <Name> (944)
Echinatin

>  <Form> (944)
free base

>  <CAS> (944)
34221-41-5

$$$$
S9440 Naringenin chalcone.cdx
csChFnd80/10152113492D

 20 21  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (945)
4134

>  <Formula> (945)
C15H12O5

>  <MolWeight> (945)
272.25278

>  <Cat> (945)
S9440

>  <Name> (945)
Naringenin chalcone

>  <Form> (945)
free base

>  <CAS> (945)
73692-50-9

$$$$
S9441 Sibiricose A5.cdx
csChFnd80/10152113492D

 36 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (946)
4135

>  <Formula> (946)
C22H30O14

>  <MolWeight> (946)
518.4652

>  <Cat> (946)
S9441

>  <Name> (946)
Sibiricose A5

>  <Form> (946)
free base

>  <CAS> (946)
107912-97-0

$$$$

csChFnd80/10152113492D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (947)
4144

>  <Formula> (947)
C11H12O3

>  <MolWeight> (947)
192.21118

>  <Cat> (947)
S5834

>  <Name> (947)
p-Coumaric acid ethyl ester

>  <Synonyms> (947)
N/A

>  <Target> (947)
Immunology & Inflamm

>  <Form> (947)
ethyl ester

>  <CAS> (947)
7362-39-2

>  <URL> (947)
http://www.selleckchem.com/products/p-coumaric-acid-ethyl-ester.html

$$$$

csChFnd80/10152113492D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (948)
4166

>  <Formula> (948)
C21H28O5

>  <MolWeight> (948)
360.44402

>  <Cat> (948)
S5869

>  <Name> (948)
Cortisone

>  <Form> (948)
Free Base

>  <CAS> (948)
53-06-5

$$$$

csChFnd80/10152113492D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (949)
4173

>  <Formula> (949)
C6H6Br6

>  <MolWeight> (949)
557.53584

>  <Cat> (949)
S5902

>  <Name> (949)
1,2,3,4,5,6-Hexabromocyclohexane

>  <Synonyms> (949)
NSC7908

>  <Target> (949)
JAK

>  <Form> (949)
Free Base

>  <CAS> (949)
1837-91-8

>  <URL> (949)
http://www.selleckchem.com/products/hexabromocyclohexane.html

$$$$

csChFnd80/10152113492D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (950)
4174

>  <Formula> (950)
C16H15N3O3

>  <MolWeight> (950)
297.3086

>  <Cat> (950)
S5903

>  <Name> (950)
JANEX-1

>  <Synonyms> (950)
WHI-P131

>  <Target> (950)
JAK

>  <Form> (950)
Free Base

>  <CAS> (950)
202475-60-3

>  <URL> (950)
http://www.selleckchem.com/products/janex-1.html

$$$$

csChFnd80/10152113492D

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    2.4641    2.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    0.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    0.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    0.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    2.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (951)
4175

>  <Formula> (951)
C16H13Br2N3O3

>  <MolWeight> (951)
455.10072

>  <Cat> (951)
S5904

>  <Name> (951)
WHI-P97

>  <Synonyms> (951)
N/A

>  <Target> (951)
JAK

>  <Form> (951)
Free Base

>  <CAS> (951)
211555-05-4

>  <URL> (951)
http://www.selleckchem.com/products/whi-p97.html

$$$$

csChFnd80/10152113492D

 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
    2.4232    3.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    5.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    6.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115    6.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247    1.3947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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> (952)
4177

>  <Formula> (952)
C7H5NO4

>  <MolWeight> (952)
167.1189

>  <Cat> (952)
S5906

>  <Name> (952)
2,4-Pyridinedicarboxylic acid

>  <Synonyms> (952)
Lutidinic Acid; 2,4-Dicarboxypyridine; 2,4-PDCA

>  <Target> (952)
Others

>  <Form> (952)
Free Base

>  <CAS> (952)
499-80-9

>  <URL> (952)
http://www.selleckchem.com/products/pyridinedicarboxylic-acid.html

$$$$

csChFnd80/10152113492D

 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
    1.2125    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125    2.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.9082    6.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6958    5.3407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4046    3.9712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430    5.1038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1206    5.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3331    6.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5456    5.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5456    3.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3331    3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1206    3.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7579    3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7579    1.8407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9704    3.9407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3327    5.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6850    4.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (953)
4186

>  <Formula> (953)
C22H23N5O2

>  <MolWeight> (953)
389.45032

>  <Cat> (953)
S5917

>  <Name> (953)
Solcitinib

>  <Synonyms> (953)
GLPG0778, GSK2586184

>  <Target> (953)
JAK

>  <Form> (953)
Free Base

>  <CAS> (953)
1206163-45-2

>  <URL> (953)
http://www.selleckchem.com/products/solcitinib.html

$$$$

csChFnd80/10152113492D

 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
    6.6356    8.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0099    9.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4654   10.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5465   11.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693   11.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7139    9.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022   12.8565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597    3.9968    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8979    4.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2214    3.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9906    2.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0008    1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353    0.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7798    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7674    0.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3362    2.3406    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  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
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 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> (954)
4187

>  <Formula> (954)
C22H15FN4O2S

>  <MolWeight> (954)
418.4435032

>  <Cat> (954)
S5918

>  <Name> (954)
CAY10602

>  <Synonyms> (954)
N/A

>  <Target> (954)
Sirtuin

>  <Form> (954)
Free Base

>  <CAS> (954)
374922-43-7

>  <URL> (954)
http://www.selleckchem.com/products/cay10602.html

$$$$

csChFnd80/10152113492D

 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
   11.2425    2.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4549    3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4549    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    5.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    4.8615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    2.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6673    2.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6052    3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    1.0781    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    2.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138    3.3309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    2.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    2.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    1.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8798    3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0922    2.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0922    1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3047    3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6349    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
 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
 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
 11 15  1  0  0  0  0
  9 13  1  0  0  0  0
  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> (955)
4188

>  <Formula> (955)
C18H22ClN5S

>  <MolWeight> (955)
375.91878

>  <Cat> (955)
S5919

>  <Name> (955)
KHS101 hydrochloride

>  <Synonyms> (955)
N/A

>  <Target> (955)
Microtubule Associat

>  <Form> (955)
hydrochloride

>  <CAS> (955)
1784282-12-7

>  <URL> (955)
http://www.selleckchem.com/products/khs101-hydrochloride.html

$$$$

csChFnd80/10152113492D

 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
    3.1901    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895    3.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542    2.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (956)
4195

>  <Formula> (956)
C15H22O

>  <MolWeight> (956)
218.33458

>  <Cat> (956)
S5928

>  <Name> (956)
Zerumbone

>  <Synonyms> (956)
N/A

>  <Target> (956)
Others

>  <Form> (956)
Free Base

>  <CAS> (956)
471-05-6

>  <URL> (956)
http://www.selleckchem.com/products/zerumbone.html

$$$$

csChFnd80/10152113492D

 17 16  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
  3 13  2  0  0  0  0
  9 14  1  0  0  0  0
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M  END
>  <Mol_ID> (957)
4196

>  <Formula> (957)
C13H22O4

>  <MolWeight> (957)
242.31138

>  <Cat> (957)
S5929

>  <Name> (957)
4-Octyl Itaconate

>  <Synonyms> (957)
N/A

>  <Target> (957)
Nrf2

>  <Form> (957)
Free Base

>  <CAS> (957)
3133-16-2

>  <URL> (957)
http://www.selleckchem.com/products/4-octyl-Itaconate.html

$$$$

csChFnd80/10152113492D

 19 20  0  0  0  0  0  0  0  0999 V2000
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    3.2574    5.8271    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  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
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 13 14  2  0  0  0  0
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 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  8 17  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (958)
4199

>  <Formula> (958)
C13H15N3O2S

>  <MolWeight> (958)
277.3421

>  <Cat> (958)
S5933

>  <Name> (958)
K 858

>  <Synonyms> (958)
N/A

>  <Target> (958)
Kinesin

>  <Form> (958)
Free Base

>  <CAS> (958)
72926-24-0

>  <URL> (958)
http://www.selleckchem.com/products/k858.html

$$$$

csChFnd80/10152113492D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.1249    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  3  5  1  0  0  0  0
  6  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
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 14 15  1  0  0  0  0
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 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 11 14  1  0  0  0  0
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  2 22  1  0  0  0  0
M  END
>  <Mol_ID> (959)
4201

>  <Formula> (959)
C19H33NO2

>  <MolWeight> (959)
307.47082

>  <Cat> (959)
S5950

>  <Name> (959)
Fingolimod

>  <Form> (959)
Free Base

>  <CAS> (959)
162359-55-9

$$$$

csChFnd80/10152113492D

 38 43  0  0  0  0  0  0  0  0999 V2000
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 13  8  1  0  0  0  0
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 29  7  1  0  0  0  0
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 36 38  1  6  0  0  0
M  END
>  <Mol_ID> (960)
4206

>  <Formula> (960)
C25H21F3N6O3S

>  <MolWeight> (960)
542.5328496

>  <Cat> (960)
S7965

>  <Name> (960)
PLX8394

>  <Synonyms> (960)
N/A

>  <Target> (960)
Raf

>  <Form> (960)
Free Base

>  <CAS> (960)
1393466-87-9

>  <URL> (960)
http://www.selleckchem.com/products/plx8394.html

$$$$

csChFnd80/10152113492D

 34 38  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  8 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 18  1  6  0  0  0
 18 19  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
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 24 19  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 21  1  0  0  0  0
 12 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 12  1  0  0  0  0
 30 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (961)
4211

>  <Formula> (961)
C23H14ClF3N6O

>  <MolWeight> (961)
482.8450696

>  <Cat> (961)
S8560

>  <Name> (961)
Seletalisib (UCB-5857)

>  <Synonyms> (961)
N/A

>  <Target> (961)
PI3K

>  <Form> (961)
Free Base

>  <CAS> (961)
1362850-20-1

>  <URL> (961)
http://www.selleckchem.com/products/seletalisib-ucb-5857.html

$$$$

csChFnd80/10152113492D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2166    2.1000    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
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   15.9709    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6709    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  4 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
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 12 31  1  0  0  0  0
M  END
>  <Mol_ID> (962)
4215

>  <Formula> (962)
C24H18ClN3O3

>  <MolWeight> (962)
431.87102

>  <Cat> (962)
S8654

>  <Name> (962)
ex229 (compound 991)

>  <Synonyms> (962)
N/A

>  <Target> (962)
AMPK

>  <Form> (962)
Free Base

>  <CAS> (962)
1219739-36-2

>  <URL> (962)
http://www.selleckchem.com/products/ex229-compound-991.html

$$$$

csChFnd80/10152113492D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    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
  2  3  1  0  0  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (963)
4223

>  <Formula> (963)
C20H16N4O

>  <MolWeight> (963)
328.36724

>  <Cat> (963)
S8729

>  <Name> (963)
AZ32

>  <Synonyms> (963)
N/A

>  <Target> (963)
ATM/ATR

>  <Form> (963)
Free Base

>  <CAS> (963)
No CAS

>  <URL> (963)
http://www.selleckchem.com/products/az32.html

$$$$

csChFnd80/10152113492D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 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  7  1  0  0  0  0
  8 20  1  0  0  0  0
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 23 24  1  0  0  0  0
 24  8  1  0  0  0  0
 14 25  1  0  0  0  0
 12 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (964)
4225

>  <Formula> (964)
C17H20F3N7O2

>  <MolWeight> (964)
411.3816096

>  <Cat> (964)
S8738

>  <Name> (964)
Bimiralisib (PQR309)

>  <Synonyms> (964)
N/A

>  <Target> (964)
PI3K

>  <Form> (964)
Free Base

>  <CAS> (964)
1225037-39-7

>  <URL> (964)
http://www.selleckchem.com/products/pqr309-bimiralisib.html

$$$$

csChFnd80/10152113492D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (965)
4226

>  <Formula> (965)
C26H26FN7O2

>  <MolWeight> (965)
487.5287432

>  <Cat> (965)
S8741

>  <Name> (965)
Avitinib (AC0010)

>  <Synonyms> (965)
N/A

>  <Target> (965)
EGFR

>  <Form> (965)
Free Base

>  <CAS> (965)
1557267-42-1

>  <URL> (965)
http://www.selleckchem.com/products/avitinib-ac0010.html

$$$$

csChFnd80/10152113492D

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M  END
>  <Mol_ID> (966)
4228

>  <Formula> (966)
C25H25F3N4O4

>  <MolWeight> (966)
502.4856096

>  <Cat> (966)
S8745

>  <Name> (966)
LXH254

>  <Synonyms> (966)
N/A

>  <Target> (966)
Raf

>  <Form> (966)
Free Base

>  <CAS> (966)
1800398-38-2

>  <URL> (966)
http://www.selleckchem.com/products/lxh254.html

$$$$

csChFnd80/10152113492D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (967)
4231

>  <Formula> (967)
C21H25F3N6O2

>  <MolWeight> (967)
450.4574096

>  <Cat> (967)
S8752

>  <Name> (967)
leniolisib(CDZ 173)

>  <Synonyms> (967)
N/A

>  <Target> (967)
PI3K

>  <Form> (967)
Free Base

>  <CAS> (967)
1354690-24-6

>  <URL> (967)
http://www.selleckchem.com/products/leniolisib-cdz-173.html

$$$$

csChFnd80/10152113492D

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M  END
>  <Mol_ID> (968)
4236

>  <Formula> (968)
C29H24FN7O

>  <MolWeight> (968)
505.5455632

>  <Cat> (968)
S8761

>  <Name> (968)
Adavivint (SM04690)

>  <Synonyms> (968)
N/A

>  <Target> (968)
Wnt/beta-catenin

>  <Form> (968)
Free Base

>  <CAS> (968)
1467093-03-3

>  <URL> (968)
http://www.selleckchem.com/products/adavivint.html

$$$$

csChFnd80/10152113492D

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    4.3157    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    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
    3.0368    2.2306    0.0000 N   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
    0.7000    5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8650    2.8000    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
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  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
 11 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 11  1  0  0  0  0
  7 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  7  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 27  2  0  0  0  0
 29 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
 14 36  1  0  0  0  0
M  END
>  <Mol_ID> (969)
4238

>  <Formula> (969)
C26H23FN8O

>  <MolWeight> (969)
482.5122232

>  <Cat> (969)
S8764

>  <Name> (969)
IITZ-01

>  <Synonyms> (969)
N/A

>  <Target> (969)
Autophagy

>  <Form> (969)
Free Base

>  <CAS> (969)
1807988-47-1

>  <URL> (969)
http://www.selleckchem.com/products/iitz-01.html

$$$$
S9015 Homoharringtonine.cdx
csChFnd80/10152113492D

 40 44  0  0  0  0  0  0  0  0999 V2000
    9.6971    2.8320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3536    3.1498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3382    1.5555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4219    4.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8903    3.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2197    4.5434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0769    3.7797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971    0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7320    1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5466    5.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1445    2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5236    7.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    5.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0344    6.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6497    8.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718    6.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4824    9.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    5.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    7.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807   10.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505   11.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267   11.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8740    9.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7204    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  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
  4 11  2  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 15  1  6  0  0  0
  7 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 26 27  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 34 40  1  0  0  0  0
M  END
>  <Mol_ID> (970)
4246

>  <Formula> (970)
C29H39NO9

>  <MolWeight> (970)
545.62126

>  <Cat> (970)
S9015

>  <Name> (970)
Homoharringtonine

>  <CAS> (970)
26833-87-4

$$$$
S9026 Hastatoside.cdx
csChFnd80/10152113492D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.1702    8.3564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3847    9.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    6.9473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5669    4.1781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3847    6.2510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8098    8.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653    4.8907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9960    4.1944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5669    2.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993    8.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847    4.8422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960    2.7853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5993    6.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7815    2.0890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7935    6.5426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3847   10.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5993   11.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2916    5.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1539    5.5384    0.0000 H   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
  6  1  1  0  0  0  0
  1 19  1  1  0  0  0
 10  2  2  0  0  0  0
 16  2  1  0  0  0  0
  5  3  1  0  0  0  0
 15  3  1  0  0  0  0
  3 29  1  1  0  0  0
  4 11  1  1  0  0  0
  7  4  1  0  0  0  0
  9  4  1  0  0  0  0
  5 11  1  1  0  0  0
  5 13  1  0  0  0  0
 17  6  1  0  0  0  0
 18  6  2  0  0  0  0
  8  7  1  0  0  0  0
  7 21  1  6  0  0  0
  8 22  1  1  0  0  0
 12  8  1  0  0  0  0
 14  9  1  0  0  0  0
 13 10  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  6  0  0  0
 14 25  1  1  0  0  0
 15 26  1  1  0  0  0
 17 15  1  0  0  0  0
 20 16  2  0  0  0  0
 24 16  1  0  0  0  0
 28 24  1  0  0  0  0
 27 25  1  0  0  0  0
M  END
>  <Mol_ID> (971)
4250

>  <Formula> (971)
C17H24O11

>  <MolWeight> (971)
404.36586

>  <Cat> (971)
S9026

>  <Name> (971)
Hastatoside

>  <Form> (971)
free base

>  <CAS> (971)
50816-24-5

$$$$

csChFnd80/10152113492D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.1106    3.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    1.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195    2.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794    3.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5260    4.2120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5711    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8460    6.1616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0371    5.3112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.2111    4.4439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6914    7.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    5.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
  8 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
 13 21  1  1  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 16 21  1  1  0  0  0
 16 25  1  0  0  0  0
M  END
>  <Mol_ID> (972)
4253

>  <Formula> (972)
C22H36O3

>  <MolWeight> (972)
348.51944

>  <Cat> (972)
S9033

>  <Name> (972)
Incensole acetate

>  <Form> (972)
free base

>  <CAS> (972)
34701-53-6

$$$$
S9034 Isochlorogenic acid C.cdx
csChFnd80/10152113492D

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.2783    4.1964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4910    3.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032    4.1973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7027    5.5973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4900    6.2969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2778    5.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995    4.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202    5.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149    6.2978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9144    7.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265    8.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3392    7.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017    8.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5514    8.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7641    7.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9763    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9758    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7631   10.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5509    9.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1879   10.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1890    7.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159    3.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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free base

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57378-72-0

$$$$
S9048 (+)-Gallocatechin.cdx
csChFnd80/10152113492D

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4258

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>  <Cat> (974)
S9048

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(+)-Gallocatechin

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free base

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970-73-0

$$$$
S9051 Asperulosid.cdx
csChFnd80/10152113492D

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4261

>  <Formula> (975)
C18H22O11

>  <MolWeight> (975)
414.36068

>  <Cat> (975)
S9051

>  <Name> (975)
Asperulosid

>  <Form> (975)
free base

>  <CAS> (975)
14259-45-1

$$$$
S9053 Irisflorentin.cdx
csChFnd80/10152113492D

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4263

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>  <MolWeight> (976)
386.35212

>  <Cat> (976)
S9053

>  <Name> (976)
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>  <Form> (976)
free base

>  <CAS> (976)
41743-73-1

$$$$
S9054 Pectolinarin.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (977)
4264

>  <Formula> (977)
C29H34O15

>  <MolWeight> (977)
622.57126

>  <Cat> (977)
S9054

>  <Name> (977)
Pectolinarin

>  <Form> (977)
free base

>  <CAS> (977)
28978-02-1

$$$$
S9055 Salvianolic acid A.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (978)
4265

>  <Formula> (978)
C26H22O10

>  <MolWeight> (978)
494.44688

>  <Cat> (978)
S9055

>  <Name> (978)
Salvianolic acid A

>  <Form> (978)
free base

>  <CAS> (978)
96574-01-5

$$$$
S9057 Sinigrin.cdx
csChFnd80/10152113492D

 23 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (979)
4267

>  <Formula> (979)
C10H16KNO9S2

>  <MolWeight> (979)
397.46364

>  <Cat> (979)
S9057

>  <Name> (979)
Sinigrin

>  <Form> (979)
free base

>  <CAS> (979)
3952-98-5

$$$$
S9058 Gallocatechin gallate.cdx
csChFnd80/10152113492D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (980)
4268

>  <Formula> (980)
C22H18O11

>  <MolWeight> (980)
458.37172

>  <Cat> (980)
S9058

>  <Name> (980)
Gallocatechin gallate

>  <Form> (980)
free base

>  <CAS> (980)
4233-96-9

$$$$
S9064 Trilobatin.cdx
csChFnd80/10152113492D

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449733-84-0

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M  END
>  <Mol_ID> (985)
4293

>  <Formula> (985)
C27H30O14

>  <MolWeight> (985)
578.5187

>  <Cat> (985)
S9084

>  <Name> (985)
Rhoifolin

>  <Form> (985)
free base

>  <CAS> (985)
17306-46-6

$$$$
S9085 Corynoline.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (986)
4294

>  <Formula> (986)
C21H21NO5

>  <MolWeight> (986)
367.39514

>  <Cat> (986)
S9085

>  <Name> (986)
Corynoline

>  <Form> (986)
free base

>  <CAS> (986)
18797-79-0

$$$$
S9088 Calycosin-7-O-beta-D-glucoside.cdx
csChFnd80/10152113492D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (987)
4297

>  <Formula> (987)
C22H22O10

>  <MolWeight> (987)
446.40408

>  <Cat> (987)
S9088

>  <Name> (987)
Calycosin-7-O-beta-D-glucoside

>  <Form> (987)
free base

>  <CAS> (987)
20633-67-4

$$$$
S9089 Magnoflorine.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (988)
4298

>  <Formula> (988)
C20H24NO4+

>  <MolWeight> (988)
342.40886

>  <Cat> (988)
S9089

>  <Name> (988)
Magnoflorine

>  <Form> (988)
free base

>  <CAS> (988)
88273

$$$$
S9091 10-Gingerol.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (989)
4300

>  <Formula> (989)
C21H34O4

>  <MolWeight> (989)
350.49226

>  <Cat> (989)
S9091

>  <Name> (989)
10-Gingerol

>  <Form> (989)
free base

>  <CAS> (989)
23513-15-7

$$$$
S9095 Senegenin.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (990)
4304

>  <Formula> (990)
C30H45ClO6

>  <MolWeight> (990)
537.1277

>  <Cat> (990)
S9095

>  <Name> (990)
Senegenin

>  <Form> (990)
free base

>  <CAS> (990)
2469-34-3

$$$$
S9098 Dehydrodiisoeugenol.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (991)
4306

>  <Formula> (991)
C20H22O4

>  <MolWeight> (991)
326.38628

>  <Cat> (991)
S9098

>  <Name> (991)
Dehydrodiisoeugenol

>  <Form> (991)
free base

>  <CAS> (991)
2680-81-1

$$$$
S9100 Fraxinellone.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (992)
4308

>  <Formula> (992)
C14H16O3

>  <MolWeight> (992)
232.27504

>  <Cat> (992)
S9100

>  <Name> (992)
Fraxinellone

>  <Form> (992)
free base

>  <CAS> (992)
28808-62-0

$$$$

csChFnd80/10152113492D

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>  <Mol_ID> (993)
4309

>  <Formula> (993)
C20H28O5

>  <MolWeight> (993)
348.43332

>  <Cat> (993)
S9101

>  <Name> (993)
Ingenol

>  <Form> (993)
free base

>  <CAS> (993)
30220-46-3

$$$$
S9102 Magnolin.cdx
csChFnd80/10152113492D

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Magnolin

>  <CAS> (994)
31008-18-1

$$$$
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>  <Formula> (995)
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>  <Cat> (995)
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>  <Name> (995)
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>  <Form> (995)
free base

>  <CAS> (995)
39432-56-9

$$$$
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csChFnd80/10152113492D

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>  <MolWeight> (996)
284.26348

>  <Cat> (996)
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>  <Name> (996)
Glycitein

>  <Form> (996)
free base

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40957-83-3

$$$$
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csChFnd80/10152113492D

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csChFnd80/10152113492D

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csChFnd80/10152113492D

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>  <MolWeight> (999)
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>  <Cat> (999)
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>  <Name> (999)
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free base

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480-19-3

$$$$
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csChFnd80/10152113492D

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>  <Cat> (1,000)
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S9120 Scutellarein.cdx
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S9121 Irigenin.cdx
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S9123 Eriodictyol.cdx
csChFnd80/10152113492D

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552-58-9

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S9125 Apigetrin.cdx
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Apigetrin

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>  <CAS> (1,005)
578-74-5

$$$$
S9127 Carnosol.cdx
csChFnd80/10152113492D

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>  <Cat> (1,006)
S9127

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Carnosol

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free base

>  <CAS> (1,006)
5957-80-2

$$$$
S9129 20(S)-Ginsenoside Rh1.cdx
csChFnd80/10152113492D

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>  <Formula> (1,007)
C36H62O9

>  <MolWeight> (1,007)
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>  <Cat> (1,007)
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>  <Name> (1,007)
20(S)-Ginsenoside Rh1

>  <Form> (1,007)
free base

>  <CAS> (1,007)
63223-86-9

$$$$
S9136 Neochlorogenic acid.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (1,008)
4337

>  <Formula> (1,008)
C16H18O9

>  <MolWeight> (1,008)
354.30872

>  <Cat> (1,008)
S9136

>  <Name> (1,008)
Neochlorogenic acid

>  <Form> (1,008)
free base

>  <CAS> (1,008)
906-33-2

$$$$
S9141 Berbamine.cdx
csChFnd80/10152113492D

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6873-13-8

$$$$
S9174 Xanthotoxol.cdx
csChFnd80/10152113492D

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2009-24-7

$$$$
S9178 Sinapine thiocyanate.cdx
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free base

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7431-77-8

$$$$
S9182 Crebanine.cdx
csChFnd80/10152113492D

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>  <MolWeight> (1,016)
339.38504

>  <Cat> (1,016)
S9182

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Crebanine

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free base

>  <CAS> (1,016)
25127-29-1

$$$$
S9184 Forsythoside B.cdx
csChFnd80/10152113492D

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free base

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81525-13-5

$$$$
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csChFnd80/10152113492D

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free base

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57396-78-8

$$$$
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csChFnd80/10152113492D

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>  <Cat> (1,020)
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free base

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114482-86-9

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20316-62-5

$$$$
S9250 Isosilybin.cdx
csChFnd80/10152113492D

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>  <MolWeight> (1,027)
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>  <Cat> (1,027)
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Isosilybin

>  <Form> (1,027)
free base

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72581-71-6

$$$$
S9259 Lithospermic acid.cdx
csChFnd80/10152113492D

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>  <MolWeight> (1,028)
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>  <Cat> (1,028)
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>  <Name> (1,028)
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free base

>  <CAS> (1,028)
28831-65-4

$$$$
S9288 Casticin.cdx
csChFnd80/10152113492D

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   13.8797    5.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9668    6.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21  2  1  0  0  0  0
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 22  3  1  0  0  0  0
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 10  5  1  0  0  0  0
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 13  6  1  0  0  0  0
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 17  8  1  0  0  0  0
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 16 10  1  0  0  0  0
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 36 19  1  0  0  0  0
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M  END
>  <Mol_ID> (1,033)
4460

>  <Formula> (1,033)
C36H62O9

>  <MolWeight> (1,033)
638.87208

>  <Cat> (1,033)
S9299

>  <Name> (1,033)
Ginsenoside F1

>  <Form> (1,033)
free base

>  <CAS> (1,033)
53963-43-2

$$$$
S9312 Cyanidin-3-O-glucoside chloride.cdx
csChFnd80/10152113492D

 33 35  0  0  0  0  0  0  0  0999 V2000
    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
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 10 15  1  0  0  0  0
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 22 30  1  1  0  0  0
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 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,034)
4468

>  <Formula> (1,034)
C21H21ClO11

>  <MolWeight> (1,034)
484.83784

>  <Cat> (1,034)
S9312

>  <Name> (1,034)
Cyanidin-3-O-glucoside chloride

>  <Form> (1,034)
free base

>  <CAS> (1,034)
7084-24-4

$$$$
S9314 Atractylenolide II.cdx
csChFnd80/10152113492D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8437    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  2  0  0  0  0
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 11  2  2  0  0  0  0
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 14  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  4  1  0  0  0  0
  4 19  1  6  0  0  0
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 13  6  1  0  0  0  0
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 10  7  1  0  0  0  0
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 12 10  2  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,035)
4470

>  <Formula> (1,035)
C15H20O2

>  <MolWeight> (1,035)
232.3181

>  <Cat> (1,035)
S9314

>  <Name> (1,035)
Atractylenolide II

>  <Form> (1,035)
free base

>  <CAS> (1,035)
73069-14-4

$$$$
S9315 Praeruptorin A.cdx
csChFnd80/10152113492D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8789    2.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807    4.2433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6534    2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3067    2.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,036)
4471

>  <Formula> (1,036)
C21H22O7

>  <MolWeight> (1,036)
386.39518

>  <Cat> (1,036)
S9315

>  <Name> (1,036)
Praeruptorin A

>  <Form> (1,036)
free base

>  <CAS> (1,036)
73069-25-7

$$$$
S9319 Cryptochlorogenic acid.cdx
csChFnd80/10152113492D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.8119    2.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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S9319

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Cryptochlorogenic acid

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free base

>  <CAS> (1,037)
905-99-7

$$$$
S9322 Neodiosmin.cdx
csChFnd80/10152113492D

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Neodiosmin

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free base

>  <CAS> (1,038)
38665-01-9

$$$$
S5616 4-Methylcatechol.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (1,039)
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>  <Formula> (1,039)
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>  <MolWeight> (1,039)
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4-Methylcatechol

>  <Target> (1,039)
Others

>  <Form> (1,039)
free base

>  <CAS> (1,039)
452-86-8

>  <URL> (1,039)
http://selleckchem.com/products/.html

$$$$
S5640 Ethyl caffeate.cdx
csChFnd80/10152113492D

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4514

>  <Formula> (1,040)
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102-37-4

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

$$$$
S5577 6-Biopterin.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (1,041)
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>  <Cat> (1,041)
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Endogenous Metabolite"

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free base

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22150-76-1
22150-76-1

>  <URL> (1,041)
http://selleckchem.com/products/.html

$$$$
S5450 Sofalcone.cdx
csChFnd80/10152113492D

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$$$$
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>  <Mol_ID> (1,046)
4581

>  <Formula> (1,046)
C30H48O4

>  <MolWeight> (1,046)
472.69972

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S9040

>  <Name> (1,046)
Maslinic acid

>  <Form> (1,046)
free base

>  <CAS> (1,046)
4373-41-5

$$$$
S5733 Stearic acid.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (1,047)
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>  <Formula> (1,047)
C18H36O2

>  <MolWeight> (1,047)
284.47724

>  <Cat> (1,047)
S5733

>  <Name> (1,047)
Stearic acid

>  <Target> (1,047)
NF-kB

>  <Form> (1,047)
free base

>  <CAS> (1,047)
21128

>  <URL> (1,047)
http://selleckchem.com/products/.html

$$$$
S9328 5,6,7-Trimethoxyflavone.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (1,048)
4596

>  <Formula> (1,048)
C18H16O5

>  <MolWeight> (1,048)
312.31664

>  <Cat> (1,048)
S9328

>  <Name> (1,048)
5,6,7-Trimethoxyflavone

>  <Form> (1,048)
free base

>  <CAS> (1,048)
973-67-1

$$$$
S9344 DL-Methionine.cdx
csChFnd80/10152113492D

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M  END
>  <Mol_ID> (1,049)
4600

>  <Formula> (1,049)
C5H11NO2S

>  <MolWeight> (1,049)
149.21134

>  <Cat> (1,049)
S9344

>  <Name> (1,049)
DL-Methionine

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free base

>  <CAS> (1,049)
59-51-8

$$$$
S9338 Octyl gallate.cdx
csChFnd80/10152113492D

 20 20  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,050)
4615

>  <Formula> (1,050)
C15H22O5

>  <MolWeight> (1,050)
282.33218

>  <Cat> (1,050)
S9338

>  <Name> (1,050)
Octyl gallate

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free base

>  <CAS> (1,050)
1034-01-1

$$$$
S5010 Indometacin Sodium.cdx
csChFnd80/10152113492D

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>  <Mol_ID> (1,051)
4623

>  <Formula> (1,051)
C19H21ClNNaO7

>  <MolWeight> (1,051)
433.81531

>  <Cat> (1,051)
S5010

>  <Name> (1,051)
Indometacin Sodium

>  <Target> (1,051)
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>  <Form> (1,051)
sodium salt trihydrate 

>  <CAS> (1,051)
74252-25-8

>  <URL> (1,051)
http://selleckchem.com/products/.html

$$$$
S5254 Dasatinib hydrochloride.cdx
csChFnd80/10152113492D

 34 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,052)
4628

>  <Formula> (1,052)
C22H27Cl2N7O2S

>  <MolWeight> (1,052)
524.46648

>  <Cat> (1,052)
S5254

>  <Name> (1,052)
Dasatinib hydrochloride

>  <Synonyms> (1,052)
BMS 354825 hydrochloride

>  <Target> (1,052)
Abl/Src

>  <Form> (1,052)
hydrochloride 

>  <CAS> (1,052)
854001-07-3

>  <URL> (1,052)
http://selleckchem.com/products/.html

$$$$

csChFnd80/10152113492D

 32 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,053)
4657

>  <Formula> (1,053)
C20H34AuO9PS

>  <MolWeight> (1,053)
678.483871

>  <Cat> (1,053)
S4307

>  <Name> (1,053)
Auranofin

>  <Synonyms> (1,053)
SKF39162

>  <Target> (1,053)
Others

>  <Form> (1,053)
Free Base

>  <CAS> (1,053)
34031-32-8

>  <URL> (1,053)
http://www.selleckchem.com/products/auranofin.html

$$$$

csChFnd80/10152113492D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,054)
4681

>  <Formula> (1,054)
C6H10O6

>  <MolWeight> (1,054)
178.14

>  <Cat> (1,054)
S4676

>  <Name> (1,054)
Gluconolactone

>  <Synonyms> (1,054)
N/A

>  <Target> (1,054)
Others

>  <Form> (1,054)
Free Base

>  <CAS> (1,054)
90-80-2

>  <URL> (1,054)
http://www.selleckchem.com/products/gluconolactone.html

$$$$

csChFnd80/10152113492D

 42 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,055)
4686

>  <Formula> (1,055)
C29H37N7O5S

>  <MolWeight> (1,055)
595.71298

>  <Cat> (1,055)
S5078

>  <Name> (1,055)
Osimertinib mesylate

>  <Synonyms> (1,055)
AZD9291 mesylate

>  <Target> (1,055)
EGFR

>  <Form> (1,055)
mesylate

>  <CAS> (1,055)
1421373-66-1

>  <URL> (1,055)
http://www.selleckchem.com/products/osimertinib-mesylate.html

$$$$

csChFnd80/10152113492D

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    6.0579    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.6955    2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  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
 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
M  END
>  <Mol_ID> (1,056)
4697

>  <Formula> (1,056)
C13H12Cl2O4

>  <MolWeight> (1,056)
303.13798

>  <Cat> (1,056)
S5561

>  <Name> (1,056)
Ethacrynic Acid

>  <Synonyms> (1,056)
N/A

>  <Target> (1,056)
Others

>  <Form> (1,056)
Free Base

>  <CAS> (1,056)
58-54-8

>  <URL> (1,056)
http://www.selleckchem.com/products/ethacrynic-acid.html

$$$$

csChFnd80/10152113492D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,057)
4698

>  <Formula> (1,057)
C12H12ClN

>  <MolWeight> (1,057)
205.68338

>  <Cat> (1,057)
S5604

>  <Name> (1,057)
Diphenylamine Hydrochloride

>  <Synonyms> (1,057)
N-Phenylbenzenamine, Anilinobenzene, C.I. 10355

>  <Target> (1,057)
Others

>  <Form> (1,057)
Hydrochloride

>  <CAS> (1,057)
537-67-7

>  <URL> (1,057)
http://www.selleckchem.com/products/diphenylamine-hydrochloride.html

$$$$

csChFnd80/10152113492D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 N   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
    8.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    6.4294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  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> (1,058)
4707

>  <Formula> (1,058)
C16H21Cl2N3

>  <MolWeight> (1,058)
326.26404

>  <Cat> (1,058)
S5670

>  <Name> (1,058)
Chloropyramine hydrochloride

>  <Synonyms> (1,058)
Halopyramine hydrochloride

>  <Target> (1,058)
Histamine Receptor

>  <Form> (1,058)
hydrochloride

>  <CAS> (1,058)
6170-42-9

>  <URL> (1,058)
http://www.selleckchem.com/products/chloropyramine-hydrochloride.html

$$$$

csChFnd80/10152113492D

 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
    4.8497    3.5000    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
    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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    5.2641    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
    8.3965    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1430    0.2421    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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    1.3747    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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  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  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> (1,059)
4716

>  <Formula> (1,059)
C15H8N2O2

>  <MolWeight> (1,059)
248.23622

>  <Cat> (1,059)
S5686

>  <Name> (1,059)
Tryptanthrin

>  <Synonyms> (1,059)
N/A

>  <Target> (1,059)
Immunology & Inflamm

>  <Form> (1,059)
Free Base

>  <CAS> (1,059)
13220-57-0

>  <URL> (1,059)
http://www.selleckchem.com/products/tryptanthrin.html

$$$$

csChFnd80/10152113492D

 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
   10.9115    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   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
    8.4868    3.4999    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
    7.2744    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
    4.8496    4.1999    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.0000    0.0000 I   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
    2.4249    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> (1,060)
4734

>  <Formula> (1,060)
C15H12I3NO4

>  <MolWeight> (1,060)
650.97349

>  <Cat> (1,060)
S5726

>  <Name> (1,060)
Triiodothyronine

>  <Synonyms> (1,060)
T3

>  <Target> (1,060)
Others

>  <Form> (1,060)
Free Base

>  <CAS> (1,060)
 6893-02-3

>  <URL> (1,060)
http://www.selleckchem.com/products/triiodothyronine.html

$$$$

csChFnd80/10152113492D

 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> (1,061)
4770

>  <Formula> (1,061)
C6H11NOS2

>  <MolWeight> (1,061)
177.28764

>  <Cat> (1,061)
S5771

>  <Name> (1,061)
sulforaphane

>  <Synonyms> (1,061)
N/A

>  <Target> (1,061)
Nrf2

>  <Form> (1,061)
Free Base

>  <CAS> (1,061)
4478-93-7

>  <URL> (1,061)
http://www.selleckchem.com/products/sulforaphane.html

$$$$

csChFnd80/10152113492D

 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
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 10  2  0  0  0  0
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (1,062)
4783

>  <Formula> (1,062)
C16H17BrN2S

>  <MolWeight> (1,062)
349.28858

>  <Cat> (1,062)
S5791

>  <Name> (1,062)
Cyclic Pifithrin-¦Á hydrobromide 

>  <Synonyms> (1,062)
N/A

>  <Target> (1,062)
p53

>  <Form> (1,062)
hydrobromide 

>  <CAS> (1,062)
511296-88-1

>  <URL> (1,062)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/10152113492D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,063)
4788

>  <Formula> (1,063)
C15H11Cl2NO3

>  <MolWeight> (1,063)
324.15874

>  <Cat> (1,063)
S5800

>  <Name> (1,063)
Alda 1

>  <Synonyms> (1,063)
N/A

>  <Target> (1,063)
Dehydrogenase

>  <Form> (1,063)
Free Base

>  <CAS> (1,063)
349438-38-6

>  <URL> (1,063)
http://www.selleckchem.com/products/alda-1.html

$$$$

csChFnd80/10152113492D

 10  9  0  0  0  0  0  0  0  0999 V2000
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  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
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  2  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,064)
4792

>  <Formula> (1,064)
C5H10N2O2S

>  <MolWeight> (1,064)
162.2101

>  <Cat> (1,064)
S5804

>  <Name> (1,064)
N-Acetylcysteine amide

>  <Synonyms> (1,064)
N/A

>  <Target> (1,064)
Immunology & Inflamm

>  <Form> (1,064)
Free Base

>  <CAS> (1,064)
38520-57-9

>  <URL> (1,064)
http://www.selleckchem.com/products/n-acetylcysteine-amide.html

$$$$

csChFnd80/10152113492D

 29 31  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,065)
4801

>  <Formula> (1,065)
C18H19F3N2O4S2

>  <MolWeight> (1,065)
448.4796696

>  <Cat> (1,065)
S5815

>  <Name> (1,065)
WAY-316606

>  <Synonyms> (1,065)
N/A

>  <Target> (1,065)
Wnt/beta-catenin

>  <Form> (1,065)
Free Base

>  <CAS> (1,065)
915759-45-4

>  <URL> (1,065)
http://www.selleckchem.com/products/way-316606.html

$$$$

csChFnd80/10152113492D

 30 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,066)
4804

>  <Formula> (1,066)
C21H16FN7O

>  <MolWeight> (1,066)
401.3964432

>  <Cat> (1,066)
S5818

>  <Name> (1,066)
acalisib (GS-9820)

>  <Synonyms> (1,066)
CAL-120

>  <Target> (1,066)
PI3K

>  <Form> (1,066)
Free Base

>  <CAS> (1,066)
870281-34-8

>  <URL> (1,066)
http://www.selleckchem.com/products/acalisib-gs-9820.html

$$$$

csChFnd80/10152113492D

 26 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,067)
4823

>  <Formula> (1,067)
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S8789

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SSE15206

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N/A

>  <Target> (1,067)
Microtubule Associat

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>  <CAS> (1,067)
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S9193

>  <Name> (1,071)
Aristolochic acid A

>  <Synonyms> (1,071)
Aristolochic Acid I, Aristolochin, Aristolochine, TR 1736

>  <Target> (1,071)
Others

>  <Form> (1,071)
Free Base

>  <CAS> (1,071)
313-67-7

>  <URL> (1,071)
http://www.selleckchem.com/products/aristolochic-acid-a.html

$$$$

csChFnd80/10152113492D

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4854

>  <Formula> (1,072)
C31H42O17

>  <MolWeight> (1,072)
686.65498

>  <Cat> (1,072)
S9473

>  <Name> (1,072)
Nuzhenide

>  <Synonyms> (1,072)
Specnuezhenide

>  <Target> (1,072)
Others

>  <Form> (1,072)
Free Base

>  <CAS> (1,072)
39011-92-2

>  <URL> (1,072)
http://www.selleckchem.com/products/nuzhenide.html

$$$$

csChFnd80/10152113492D

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4855

>  <Formula> (1,073)
C17H26O11

>  <MolWeight> (1,073)
406.38174

>  <Cat> (1,073)
S9474

>  <Name> (1,073)
Acetylharpagide

>  <Synonyms> (1,073)
N/A

>  <Target> (1,073)
Immunology & Inflamm

>  <Form> (1,073)
Free Base

>  <CAS> (1,073)
6926-14-3

>  <URL> (1,073)
http://www.selleckchem.com/products/acetylharpagide.html

$$$$

csChFnd80/10152113492D

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4865

>  <Formula> (1,074)
C20H28O8

>  <MolWeight> (1,074)
396.43152

>  <Cat> (1,074)
S9488

>  <Name> (1,074)
Praeruptorin D

>  <Synonyms> (1,074)
N/A

>  <Target> (1,074)
Immunology & Inflamm

>  <Form> (1,074)
Free Base

>  <CAS> (1,074)
136085-37-5

>  <URL> (1,074)
http://www.selleckchem.com/products/praeruptorin-d.html

$$$$

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  7  6  1  0  0  0  0
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  9 19  1  0  0  0  0
 10  1  2  0  0  0  0
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 13  4  1  0  0  0  0
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  7 15  1  1  0  0  0
 16  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18  3  1  0  0  0  0
 19 10  1  0  0  0  0
 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
 22 15  2  0  0  0  0
 23 16  1  0  0  0  0
 24 23  1  0  0  0  0
 25  5  1  0  0  0  0
  5 26  1  1  0  0  0
  2 27  1  1  0  0  0
  4 28  1  1  0  0  0
 12 29  1  1  0  0  0
 14 30  1  1  0  0  0
  3 31  1  6  0  0  0
 32 15  1  0  0  0  0
 17 33  1  6  0  0  0
 34 25  1  0  0  0  0
 16 35  1  1  0  0  0
 23 36  1  6  0  0  0
  2  9  1  0  0  0  0
 20 18  1  0  0  0  0
 24 21  1  0  0  0  0
 12  8  1  0  0  0  0
 14  5  1  0  0  0  0
  6 37  1  1  0  0  0
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  9 38  1  6  0  0  0
  3  1  1  0  0  0  0
  8 39  1  6  0  0  0
M  END
>  <Mol_ID> (1,075)
4868

>  <Formula> (1,075)
C30H48O6

>  <MolWeight> (1,075)
504.69852

>  <Cat> (1,075)
S9502

>  <Name> (1,075)
Madecassic acid

>  <Synonyms> (1,075)
Brahmic acid

>  <Target> (1,075)
Immunology & Inflamm

>  <Form> (1,075)
Free Base

>  <CAS> (1,075)
2438-80-4

>  <URL> (1,075)
http://www.selleckchem.com/products/madecassic-acid.html

$$$$

csChFnd80/10152113492D

 38 42  0  0  0  0  0  0  0  0999 V2000
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   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
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 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
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M  END
>  <Mol_ID> (1,076)
4876

>  <Formula> (1,076)
C30H48O5

>  <MolWeight> (1,076)
488.69912

>  <Cat> (1,076)
S9514

>  <Name> (1,076)
Rotundic acid

>  <Synonyms> (1,076)
Rutundic acid

>  <Target> (1,076)
Others

>  <Form> (1,076)
Free Base

>  <CAS> (1,076)
20137-37-5

>  <URL> (1,076)
http://www.selleckchem.com/products/rotundic-acid.html

$$$$

csChFnd80/10152113492D

 35 39  0  0  0  0  0  0  0  0999 V2000
    7.3073    4.1169    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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  8 14  1  0  0  0  0
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  8 29  1  6  0  0  0
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 10 11  1  0  0  0  0
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 11 17  1  1  0  0  0
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 14 21  1  0  0  0  0
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 15 20  1  0  0  0  0
 16 23  1  0  0  0  0
 17 33  1  0  0  0  0
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 20 30  1  6  0  0  0
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 25 34  1  0  0  0  0
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M  END
>  <Mol_ID> (1,077)
4877

>  <Formula> (1,077)
C30H50O2

>  <MolWeight> (1,077)
442.7168

>  <Cat> (1,077)
S9551

>  <Name> (1,077)
Uvaol

>  <Form> (1,077)
Free Base

>  <CAS> (1,077)
545-46-0

$$$$

csChFnd80/10152113492D

 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
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  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  8 10  1  6  0  0  0
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 10 11  1  0  0  0  0
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 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> (1,078)
4881

>  <Formula> (1,078)
C17H24BrNO4

>  <MolWeight> (1,078)
386.28076

>  <Cat> (1,078)
S9560

>  <Name> (1,078)
Anisodamine Hydrobromide

>  <Synonyms> (1,078)
6-Hydroxyhyoscyamine 

>  <Target> (1,078)
Immunology & Inflamm

>  <Form> (1,078)
Hydrobromide

>  <CAS> (1,078)
55449-49-5

>  <URL> (1,078)
http://www.selleckchem.com/products/anisodamine-hydrobromide.html

$$$$

csChFnd80/10152113492D

 20 19  0  0  0  0  0  0  0  0999 V2000
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    5.5497    3.1103    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    3.1103    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 11  1  0  0  0  0
  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
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 14 16  1  0  0  0  0
  4 20  1  1  0  0  0
M  END
>  <Mol_ID> (1,079)
4886

>  <Formula> (1,079)
C9H17Cl2N5O3

>  <MolWeight> (1,079)
314.16898

>  <Cat> (1,079)
S9568

>  <Name> (1,079)
Sapropterin Dihydrochloride

>  <Synonyms> (1,079)
Tetrahydrobiopterin Dihydrochloride, R-THBP Dihydrochloride

>  <Target> (1,079)
Hydroxylase

>  <Form> (1,079)
Dihydrochloride

>  <CAS> (1,079)
69056-38-8

>  <URL> (1,079)
http://www.selleckchem.com/products/sapropterin-dihydrochloride.html

$$$$

csChFnd80/10152113492D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,080)
4889

>  <Formula> (1,080)
C10H8O5

>  <MolWeight> (1,080)
208.16752

>  <Cat> (1,080)
S9503

>  <Name> (1,080)
Fraxetin

>  <Synonyms> (1,080)
7,8-dihydroxy-6-methoxy coumarin

>  <Target> (1,080)
Others

>  <Form> (1,080)
free base

>  <CAS> (1,080)
574-84-5

>  <URL> (1,080)
http://selleckchem.com/products/.html

$$$$

csChFnd80/10152113492D

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    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
    6.3000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    8.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    6.0622    0.0000 O   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
    7.0000    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> (1,081)
4911

>  <Formula> (1,081)
C20H32O2

>  <MolWeight> (1,081)
304.46688

>  <Cat> (1,081)
S6185

>  <Name> (1,081)
Arachidonic acid

>  <Synonyms> (1,081)
Arachidonate

>  <Target> (1,081)
Immunology & Inflamm

>  <Form> (1,081)
free base

>  <CAS> (1,081)
506-32-1

>  <URL> (1,081)
http://www.selleck.cn/products/arachidonic-acid.html

$$$$

csChFnd80/10152113492D

 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> (1,082)
4931

>  <Formula> (1,082)
C10H10O2

>  <MolWeight> (1,082)
162.1852

>  <Cat> (1,082)
S6221

>  <Name> (1,082)
Methyl cinnamate

>  <Synonyms> (1,082)
N/A

>  <Target> (1,082)
Others

>  <Form> (1,082)
free base

>  <CAS> (1,082)
103-26-4

>  <URL> (1,082)
http://www.selleck.cn/products/methyl-cinnamate.html

$$$$

csChFnd80/10152113492D

 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> (1,083)
4946

>  <Formula> (1,083)
C7H6O5

>  <MolWeight> (1,083)
170.11954

>  <Cat> (1,083)
S6018

>  <Name> (1,083)
2,3,4-Trihydroxybenzoic acid

>  <Synonyms> (1,083)
N/A

>  <Target> (1,083)
Others

>  <Form> (1,083)
free base

>  <CAS> (1,083)
610-02-6

>  <URL> (1,083)
http://www.selleck.cn/products/2-3-4-trihydroxybenzoic-acid.html

$$$$

csChFnd80/10152113492D

 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> (1,084)
4975

>  <Formula> (1,084)
C15H24

>  <MolWeight> (1,084)
204.35106

>  <Cat> (1,084)
S6058

>  <Name> (1,084)
¦Â-Caryophyllene

>  <Synonyms> (1,084)
N/A

>  <Target> (1,084)
Immunology & Inflamm

>  <Form> (1,084)
free base

>  <CAS> (1,084)
87-44-5

>  <URL> (1,084)
http://www.selleck.cn/products/caryophyllene.html

$$$$

csChFnd80/10152113492D

 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> (1,085)
5004

>  <Formula> (1,085)
C29H50O2

>  <MolWeight> (1,085)
430.7061

>  <Cat> (1,085)
S6104

>  <Name> (1,085)
(¡À)-¦Á-Tocopherol

>  <Synonyms> (1,085)
N/A

>  <Target> (1,085)
Vitamin

>  <Form> (1,085)
free base

>  <CAS> (1,085)
10191-41-0

>  <URL> (1,085)
http://www.selleck.cn/products/tocopherol.html

$$$$

csChFnd80/10152113492D

 63 62  0  0  0  0  0  0  0  0999 V2000
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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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   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
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   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
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   23.0363   12.6000    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
  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
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 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
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 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
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 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  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> (1,086)
5017

>  <Formula> (1,086)
C57H98O6

>  <MolWeight> (1,086)
879.38442

>  <Cat> (1,086)
S6125

>  <Name> (1,086)
Glycerol trilinoleate

>  <Synonyms> (1,086)
Trilinolein

>  <Target> (1,086)
Others

>  <Form> (1,086)
free base

>  <CAS> (1,086)
537-40-6

>  <URL> (1,086)
http://www.selleck.cn/products/glycerol-trilinoleate.html

$$$$

csChFnd80/10152113492D

 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> (1,087)
5021

>  <Formula> (1,087)
C15H26O

>  <MolWeight> (1,087)
222.36634

>  <Cat> (1,087)
S6136

>  <Name> (1,087)
(¡À)-¦Á-Bisabolol

>  <Synonyms> (1,087)
N/A

>  <Target> (1,087)
Immunology & Inflamm

>  <Form> (1,087)
free base

>  <CAS> (1,087)
515-69-5

>  <URL> (1,087)
http://www.selleck.cn/products/bisabolol.html

$$$$

csChFnd80/10152113492D

  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> (1,088)
5043

>  <Formula> (1,088)
C5H8O3

>  <MolWeight> (1,088)
116.11522

>  <Cat> (1,088)
S6243

>  <Name> (1,088)
Ethyl pyruvate

>  <Synonyms> (1,088)
CTI-01

>  <Target> (1,088)
Immunology & Inflamm

>  <Form> (1,088)
free base

>  <CAS> (1,088)
617-35-6

>  <URL> (1,088)
http://www.selleck.cn/products/ethyl-pyruvate.html

$$$$

csChFnd80/10152113492D

  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> (1,089)
5046

>  <Formula> (1,089)
C6H5NO2

>  <MolWeight> (1,089)
123.1094

>  <Cat> (1,089)
S6249

>  <Name> (1,089)
Picolinic acid (PCL 016)

>  <Synonyms> (1,089)
N/A

>  <Target> (1,089)
Immunology & Inflamm

>  <Form> (1,089)
free base

>  <CAS> (1,089)
98-98-6

>  <URL> (1,089)
http://www.selleck.cn/products/picolinic-acid-pcl-016.html

$$$$

csChFnd80/10152113492D

  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> (1,090)
5073

>  <Formula> (1,090)
CNNaS

>  <MolWeight> (1,090)
81.07217

>  <Cat> (1,090)
S6281

>  <Name> (1,090)
Sodium Thiocyanate

>  <Synonyms> (1,090)
Sodium rhodanide, Sodium sulfocyanate, Sodium rhodanate

>  <Target> (1,090)
Others

>  <Form> (1,090)
free base

>  <CAS> (1,090)
540-72-7

>  <URL> (1,090)
http://www.selleck.cn/products/sodium-thiocyanate.html

$$$$

csChFnd80/10152113492D

 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> (1,091)
5109

>  <Formula> (1,091)
C9H10O4

>  <MolWeight> (1,091)
182.1733

>  <Cat> (1,091)
S6338

>  <Name> (1,091)
3,4-Dihydroxyhydrocinnamic acid

>  <Synonyms> (1,091)
Dihydrocaffeic acid

>  <Target> (1,091)
Others

>  <Form> (1,091)
free base

>  <CAS> (1,091)
1078-61-1

>  <URL> (1,091)
http://www.selleck.cn/products/3-4-dihydroxyhydrocinnamic-acid.html

$$$$

csChFnd80/10152113492D

 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
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   10.6452    4.6330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   17.4811    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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> (1,092)
5116

>  <Formula> (1,092)
C27H46O2

>  <MolWeight> (1,092)
402.65294

>  <Cat> (1,092)
S6348

>  <Name> (1,092)
(+)-Delta-Tocopherol

>  <Synonyms> (1,092)
8-Methyltocol

>  <Target> (1,092)
Others

>  <Form> (1,092)
free base

>  <CAS> (1,092)
119-13-1

>  <URL> (1,092)
http://www.selleck.cn/products/delta-tocopherol.html

$$$$

csChFnd80/10152113492D

 22 24  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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  1  2  2  0  0  0  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
 17 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,093)
5128

>  <Formula> (1,093)
C14H21N5O2S

>  <MolWeight> (1,093)
323.41384

>  <Cat> (1,093)
S8765

>  <Name> (1,093)
PF-04965842

>  <Synonyms> (1,093)
N/A

>  <Target> (1,093)
JAK

>  <Form> (1,093)
free base

>  <CAS> (1,093)
1622902-68-4

>  <URL> (1,093)
http://www.selleck.cn/products/pf-04965842.html

$$$$

csChFnd80/10152113492D

 14 14  0  0  0  0  0  0  0  0999 V2000
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    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> (1,094)
5147

>  <Formula> (1,094)
C9H10ClNO3

>  <MolWeight> (1,094)
215.6336

>  <Cat> (1,094)
S6106

>  <Name> (1,094)
3-Chloro-L-tyrosine

>  <Synonyms> (1,094)
N/A

>  <Target> (1,094)
Others

>  <Form> (1,094)
free base

>  <CAS> (1,094)
7423-93-0

>  <URL> (1,094)
http://www.selleck.cn/products/3-chloro-l-tyrosine.html

$$$$

csChFnd80/10152113492D

  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    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> (1,095)
5173

>  <Formula> (1,095)
C6H11NO2

>  <MolWeight> (1,095)
129.15704

>  <Cat> (1,095)
S6322

>  <Name> (1,095)
Pipecolic acid

>  <Synonyms> (1,095)
piperidine-2-carboxylic acid

>  <Target> (1,095)
Immunology & Inflamm

>  <Form> (1,095)
free base

>  <CAS> (1,095)
535-75-1

>  <URL> (1,095)
http://www.selleck.cn/products/pipecolic-acid.html

$$$$

csChFnd80/10152113492D

  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> (1,096)
5176

>  <Formula> (1,096)
C5H11NO2

>  <MolWeight> (1,096)
117.14634

>  <Cat> (1,096)
S6334

>  <Name> (1,096)
DL-Norvaline

>  <Synonyms> (1,096)
2-Aminopentanoic acid, H-DL-Nva-OH, 2-Aminovaleric acid, ¦Á-Aminopentanoic acid

>  <Target> (1,096)
Others

>  <Form> (1,096)
free base

>  <CAS> (1,096)
760-78-1

>  <URL> (1,096)
http://www.selleck.cn/products/dl-norvaline.html

$$$$

csChFnd80/10152113492D

 27 30  0  0  0  0  0  0  0  0999 V2000
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    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   10.9035    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0179    1.0772    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,097)
5177

>  <Formula> (1,097)
C21H19ClNO4+

>  <MolWeight> (1,097)
384.83286

>  <Cat> (1,097)
S1292

>  <Name> (1,097)
Chelerythrine Chloride

>  <Synonyms> (1,097)
N/A

>  <Target> (1,097)
PKC

>  <Form> (1,097)
Chloride

>  <CAS> (1,097)
3895-92-9

>  <URL> (1,097)
http://www.selleck.cn/products/Chelerythrine-chloride.html

$$$$

csChFnd80/10152113492D

 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
    2.9930    4.2019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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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>  <CAS> (1,098)
1883299-62-4

>  <URL> (1,098)
http://www.selleck.cn/products/pf-06700841.html

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C30H35N7O2

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525.6446

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S8817

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HS-10296

>  <Synonyms> (1,099)
N/A

>  <Target> (1,099)
EGFR

>  <Form> (1,099)
Free Base

>  <CAS> (1,099)
1899921-05-1

>  <URL> (1,099)
http://www.selleck.cn/products/hs-10296.html

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csChFnd80/10152113492D

 23 27  0  0  0  0  0  0  0  0999 V2000
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5197

>  <Formula> (1,100)
C19H17N3O

>  <MolWeight> (1,100)
303.35778

>  <Cat> (1,100)
S2382

>  <Name> (1,100)
Evodiamine

>  <Synonyms> (1,100)
Isoevodiamine

>  <Target> (1,100)
NF-¦ÊB

>  <Form> (1,100)
Free Base

>  <CAS> (1,100)
518-17-2

>  <URL> (1,100)
http://www.selleck.cn/products/Evodiamine(Isoevodiamine).html

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csChFnd80/10152113492D

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>  <Mol_ID> (1,101)
5204

>  <Formula> (1,101)
C13H8Cl2N2O4

>  <MolWeight> (1,101)
327.11962

>  <Cat> (1,101)
S3030

>  <Name> (1,101)
Niclosamide

>  <Synonyms> (1,101)
Niclocide

>  <Target> (1,101)
STAT

>  <Form> (1,101)
Free Base

>  <CAS> (1,101)
50-65-7

>  <URL> (1,101)
http://www.selleck.cn/products/niclosamide-niclocide.html

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csChFnd80/10152113492D

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5223

>  <Formula> (1,102)
C14H12O5

>  <MolWeight> (1,102)
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>  <Cat> (1,102)
S5887

>  <Name> (1,102)
Khellin

>  <Synonyms> (1,102)
Amicardine, Corafurone, Methafrone

>  <Target> (1,102)
Anti-infection

>  <Form> (1,102)
Free Base

>  <CAS> (1,102)
82-02-0

>  <URL> (1,102)
http://www.selleck.cn/products/khellin.html

$$$$

csChFnd80/10152113492D

 31 34  0  0  0  0  0  0  0  0999 V2000
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N/A

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Glutaminase

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1025015-40-0

>  <URL> (1,104)
http://www.selleck.cn/products/gk921.html

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csChFnd80/10152113492D

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193620-69-8

>  <URL> (1,105)
http://www.selleck.cn/products/tas-301.html

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>  <URL> (1,106)
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$$$$

csChFnd80/10152113492D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4228    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2113    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    4.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    2.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    2.0982    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  1  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
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,107)
5262

>  <Formula> (1,107)
C13H18O

>  <MolWeight> (1,107)
190.28142

>  <Cat> (1,107)
S6431

>  <Name> (1,107)
Damascenone

>  <Synonyms> (1,107)
N/A

>  <Target> (1,107)
Others

>  <Form> (1,107)
Free Base

>  <CAS> (1,107)
23696-85-7

>  <URL> (1,107)
http://www.selleck.cn/products/damascenone.html

$$$$

csChFnd80/10152113492D

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.0597    7.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0479    4.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202    5.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5841    4.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4170    5.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043    6.9326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3571    2.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0149    2.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    7.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3873    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0813    3.9360    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  6 13  1  0  0  0  0
  8 20  1  0  0  0  0
 21 22  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,108)
5296

>  <Formula> (1,108)
C17H21ClN2O2S

>  <MolWeight> (1,108)
352.87884

>  <Cat> (1,108)
S6472

>  <Name> (1,108)
Tinoridine hydrochloride

>  <Synonyms> (1,108)
Y-3642 HCl

>  <Target> (1,108)
Immunology & Inflamm

>  <Form> (1,108)
hydrochloride

>  <CAS> (1,108)
25913-34-2

>  <URL> (1,108)
http://www.selleck.cn/products/tinoridine-hydrochloride.html

$$$$

csChFnd80/10152113492D

 40 44  0  0  0  0  0  0  0  0999 V2000
    8.4871    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.4124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  7  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 24 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (1,109)
5309

>  <Formula> (1,109)
C29H39ClN7O2P

>  <MolWeight> (1,109)
584.092421

>  <Cat> (1,109)
S8229

>  <Name> (1,109)
Brigatinib (AP26113)

>  <Synonyms> (1,109)
N/A

>  <Target> (1,109)
ALK

>  <Form> (1,109)
Free Base

>  <CAS> (1,109)
1197953-54-0

>  <URL> (1,109)
http://www.selleck.cn/products/brigatinib-ap26113.html

$$$$

csChFnd80/10152113492D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    9.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   10.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   10.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347    9.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,110)
5310

>  <Formula> (1,110)
C19H18N4O3

>  <MolWeight> (1,110)
350.37122

>  <Cat> (1,110)
S8684

>  <Name> (1,110)
Selective JAK3 inhibitor 1

>  <Synonyms> (1,110)
N/A

>  <Target> (1,110)
JAK

>  <Form> (1,110)
Free Base

>  <CAS> (1,110)
1443235-95-7

>  <URL> (1,110)
http://www.selleck.cn/products/selective-jak3-inhibitor-1.html

$$$$

csChFnd80/10152113492D

 50 56  0  0  0  0  0  0  0  0999 V2000
   16.9606    8.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9606    7.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1730    6.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3855    8.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1730    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7482    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5979    6.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7482   10.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5357   11.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2932   11.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009   11.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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935666-88-9

>  <URL> (1,112)
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587852-28-6

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csChFnd80/10152113492D

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>  <Formula> (1,116)
C22H19ClN2O6S

>  <MolWeight> (1,116)
474.91406

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S6503

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LX2343

>  <Synonyms> (1,116)
N/A

>  <Target> (1,116)
BACE

>  <Form> (1,116)
free base

>  <CAS> (1,116)
333745-53-2

>  <URL> (1,116)
http://www.selleck.cn/products/lx2343.html

$$$$

csChFnd80/10152113492D

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>  <Mol_ID> (1,117)
6595

>  <Formula> (1,117)
C16H15N3O2

>  <MolWeight> (1,117)
281.3092

>  <Cat> (1,117)
S6506

>  <Name> (1,117)
Compound 401

>  <Synonyms> (1,117)
N/A

>  <Target> (1,117)
DNA-PK

>  <Form> (1,117)
free base

>  <CAS> (1,117)
168425-64-7

>  <URL> (1,117)
http://www.selleck.cn/products/compound-401.html

$$$$

csChFnd80/10152113492D

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>  <Mol_ID> (1,118)
6603

>  <Formula> (1,118)
C21H28N8O3S2

>  <MolWeight> (1,118)
504.62882

>  <Cat> (1,118)
S6516

>  <Name> (1,118)
GNE-477

>  <Synonyms> (1,118)
N/A

>  <Target> (1,118)
PI3K

>  <Form> (1,118)
free base

>  <CAS> (1,118)
1032754-81-6

>  <URL> (1,118)
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$$$$

csChFnd80/10152113492D

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>  <Mol_ID> (1,119)
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>  <Formula> (1,119)
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>  <MolWeight> (1,119)
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VEGFR

>  <Form> (1,119)
free base

>  <CAS> (1,119)
211555-08-7

>  <URL> (1,119)
http://www.selleck.cn/products/whi-p180.html

$$$$

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195371-52-9

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Rho

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454453-49-7

>  <URL> (1,122)
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ML355

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N/A

>  <Target> (1,128)
Lipoxygenase

>  <Form> (1,128)
free base

>  <CAS> (1,128)
1532593-30-8

>  <URL> (1,128)
http://www.selleck.cn/products/ml355.html

$$$$

csChFnd80/10152113492D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,129)
6634

>  <Formula> (1,129)
C19H20N4O3

>  <MolWeight> (1,129)
352.3871

>  <Cat> (1,129)
S6571

>  <Name> (1,129)
BQR695

>  <Synonyms> (1,129)
NVP-BQR695

>  <Target> (1,129)
PI4K

>  <Form> (1,129)
free base

>  <CAS> (1,129)
1513879-21-4

>  <URL> (1,129)
http://www.selleck.cn/products/bqr695.html

$$$$

csChFnd80/10152113492D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 16 19  1  0  0  0  0
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M  END
>  <Mol_ID> (1,130)
6636

>  <Formula> (1,130)
C22H18ClN5O2

>  <MolWeight> (1,130)
419.86362

>  <Cat> (1,130)
S6574

>  <Name> (1,130)
KDU691

>  <Synonyms> (1,130)
N/A

>  <Target> (1,130)
PI4K

>  <Form> (1,130)
free base

>  <CAS> (1,130)
1513879-19-0

>  <URL> (1,130)
http://www.selleck.cn/products/kdu691.html

$$$$

csChFnd80/10152113492D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,131)
6639

>  <Formula> (1,131)
C20H25F3N6O3

>  <MolWeight> (1,131)
454.4461096

>  <Cat> (1,131)
S6577

>  <Name> (1,131)
PKC-theta inhibitor

>  <Synonyms> (1,131)
N/A

>  <Target> (1,131)
PKC

>  <Form> (1,131)
free base

>  <CAS> (1,131)
736048-65-0

>  <URL> (1,131)
http://www.selleck.cn/products/pkc-theta-inhibitor.html

$$$$

csChFnd80/10152113492D

 27 30  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,132)
6657

>  <Formula> (1,132)
C21H17N3O2S

>  <MolWeight> (1,132)
375.44358

>  <Cat> (1,132)
S8704

>  <Name> (1,132)
iCRT14

>  <Synonyms> (1,132)
N/A

>  <Target> (1,132)
Wnt/beta-catenin

>  <Form> (1,132)
free base

>  <CAS> (1,132)
677331-12-3

>  <URL> (1,132)
http://www.selleck.cn/products/icrt14.html

$$$$

csChFnd80/10152113492D

 32 35  0  0  0  0  0  0  0  0999 V2000
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N/A

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EGFR

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153436-54-5

>  <URL> (1,135)
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100872-83-1

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JNK

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929007-72-7

>  <URL> (1,148)
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N/A

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Sirtuin

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309271-94-1

>  <URL> (1,149)
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664993-53-7

>  <URL> (1,150)
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1126084-37-4

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Free Base

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38136-70-8

>  <URL> (1,153)
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2225819-06-5

>  <URL> (1,159)
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Raf

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C15H19N3O2

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>  <Synonyms> (1,161)
N/A

>  <Target> (1,161)
Others

>  <Form> (1,161)
Free Base

>  <CAS> (1,161)
1642288-47-8

>  <URL> (1,161)
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>  <Target> (1,162)
TGF-beta/Smad

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>  <CAS> (1,162)
1315355-93-1

>  <URL> (1,162)
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123-78-4

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6810

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>  <MolWeight> (1,164)
290.7002

>  <Cat> (1,164)
S2935

>  <Name> (1,164)
Nicotinamide Riboside Chloride

>  <Synonyms> (1,164)
N/A

>  <Target> (1,164)
Others

>  <Form> (1,164)
Chloride

>  <CAS> (1,164)
23111-00-4

>  <URL> (1,164)
http://www.selleck.cn/products/nicotinamide-riboside-chloride.html

$$$$

csChFnd80/10152113492D

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M  END
>  <Mol_ID> (1,165)
6824

>  <Formula> (1,165)
C26H21Cl3N8

>  <MolWeight> (1,165)
551.85754

>  <Cat> (1,165)
S6660

>  <Name> (1,165)
B-Raf inhibitor 1 dihydrochlorid

>  <Synonyms> (1,165)
N/A

>  <Target> (1,165)
Raf

>  <Form> (1,165)
Dihydrochloride

>  <CAS> (1,165)
1191385-19-9

>  <URL> (1,165)
http://www.selleck.cn/products/b-raf-inhibitor-1-dihydrochlorid.html

$$$$

csChFnd80/10152113492D

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>  <Mol_ID> (1,166)
6825

>  <Formula> (1,166)
C26H30F3N7O2

>  <MolWeight> (1,166)
529.5573096

>  <Cat> (1,166)
S6662

>  <Name> (1,166)
AST-487

>  <Synonyms> (1,166)
N/A

>  <Target> (1,166)
FLT3

>  <Form> (1,166)
Free Base

>  <CAS> (1,166)
630124-46-8

>  <URL> (1,166)
http://www.selleck.cn/products/ast-487.html

$$$$

csChFnd80/10152113492D

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6832

>  <Formula> (1,167)
C23H19ClF2N2O3

>  <MolWeight> (1,167)
444.8583664

>  <Cat> (1,167)
S6673

>  <Name> (1,167)
CCG-222740

>  <Synonyms> (1,167)
N/A

>  <Target> (1,167)
Rho

>  <Form> (1,167)
Free Base

>  <CAS> (1,167)
1922098-69-8

>  <URL> (1,167)
http://www.selleck.cn/products/ccg-222740.html

$$$$

csChFnd80/10152113492D

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Raf

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Free Base

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303727-31-3

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http://www.selleck.cn/products/l-779450.html

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Dehydrogenase

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Free Base

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198821-22-6

>  <URL> (1,169)
http://www.selleck.cn/products/merimepodib.html

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Akt

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1402608-02-9

>  <URL> (1,170)
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N/A

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DUB

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Free Base

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2165322-94-9

>  <URL> (1,171)
http://www.selleck.cn/products/usp25-28-inhibitor-az1.html

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M  END
>  <Mol_ID> (1,172)
6852

>  <Formula> (1,172)
C33H40O18

>  <MolWeight> (1,172)
724.6599

>  <Cat> (1,172)
S9096

>  <Name> (1,172)
ligustroflavone

>  <Synonyms> (1,172)
Nuezhenoside

>  <Target> (1,172)
AMPK

>  <Form> (1,172)
Free Base

>  <CAS> (1,172)
260413-62-5

>  <URL> (1,172)
http://www.selleck.cn/products/ligustroflavone.html

$$$$

csChFnd80/10152113492D

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M  END
>  <Mol_ID> (1,173)
6855

>  <Formula> (1,173)
C48H28O30

>  <MolWeight> (1,173)
1084.71792

>  <Cat> (1,173)
S9131

>  <Name> (1,173)
Punicalagin

>  <Synonyms> (1,173)
N/A

>  <Target> (1,173)
Immunology & Inflammation related

>  <Form> (1,173)
Free Base

>  <CAS> (1,173)
65995-63-3

>  <URL> (1,173)
http://www.selleck.cn/products/punicalagin.html

$$$$

csChFnd80/10152113492D

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   15.7612   11.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5488   12.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9737   12.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
 19 41  1  1  0  0  0
 42 40  1  0  0  0  0
 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> (1,174)
6859

>  <Formula> (1,174)
C28H34O14

>  <MolWeight> (1,174)
594.56116

>  <Cat> (1,174)
S9235

>  <Name> (1,174)
Didymin

>  <Synonyms> (1,174)
Neoponcirin, Isosakuranetin-7-O-rutinoside

>  <Target> (1,174)
p53

>  <Form> (1,174)
Free Base

>  <CAS> (1,174)
14259-47-3

>  <URL> (1,174)
http://www.selleck.cn/products/didymin.html

$$$$

csChFnd80/10152113492D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.2744    2.7999    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
    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
    0.5125    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.8877    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7612    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9736    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9736    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7612    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5487    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1861    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3983    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8232    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2480    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    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
 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
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 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
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 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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 35 36  1  0  0  0  0
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 32 35  1  0  0  0  0
 30 31  1  0  0  0  0
 21 30  1  0  0  0  0
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  5 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,175)
6863

>  <Formula> (1,175)
C29H28F3N5O2

>  <MolWeight> (1,175)
535.5601296

>  <Cat> (1,175)
S2213

>  <Name> (1,175)
AMG-47a

>  <Synonyms> (1,175)
N/A

>  <Target> (1,175)
Src

>  <Form> (1,175)
Free Base

>  <CAS> (1,175)
882663-88-9

>  <URL> (1,175)
http://www.selleck.cn/products/.html

$$$$

csChFnd80/10152113492D

 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
    8.4933    6.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9259   10.6682    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2259   11.8807    0.0000 O   0  5  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
 14 17  1  0  0  0  0
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 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 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
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M  END
>  <Mol_ID> (1,176)
6873

>  <Formula> (1,176)
C23H30Cl2NNa2O6P

>  <MolWeight> (1,176)
564.346701

>  <Cat> (1,176)
S2441

>  <Name> (1,176)
Estramustine phosphate sodium

>  <Synonyms> (1,176)
EMP, Emcyt, Estracyt

>  <Target> (1,176)
Microtubule Associated

>  <Form> (1,176)
Phosphate sodium

>  <CAS> (1,176)
52205-73-9

>  <URL> (1,176)
http://www.selleck.cn/products/estramustine-phosphate-sodium.html

$$$$

csChFnd80/10152113492D

 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
   10.8290    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
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    2.4249    0.7000    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> (1,177)
6874

>  <Formula> (1,177)
C13H17N3O2

>  <MolWeight> (1,177)
247.29298

>  <Cat> (1,177)
S2444

>  <Name> (1,177)
Parbendazole

>  <Synonyms> (1,177)
SKF 29044

>  <Target> (1,177)
Microtubule Associated

>  <Form> (1,177)
Free Base

>  <CAS> (1,177)
14255-87-9

>  <URL> (1,177)
http://www.selleck.cn/products/parbendazole.html

$$$$

csChFnd80/10152113492D

 21 24  0  0  0  0  0  0  0  0999 V2000
    6.2497    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,178)
6887

>  <Formula> (1,178)
C12H15N3O6

>  <MolWeight> (1,178)
297.264

>  <Cat> (1,178)
S2427

>  <Name> (1,178)
Triglycidyl Isocyanurate (Teroxirone)

>  <Synonyms> (1,178)
Tris(2,3-epoxypropyl) Isocyanurate, TGI, TGIC

>  <Target> (1,178)
p53

>  <Form> (1,178)
Free Base

>  <CAS> (1,178)
2451-62-9

>  <URL> (1,178)
http://www.selleckchem.com/products/triglycidyl-isocyanurat.html

$$$$

csChFnd80/10152113492D

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M  END
>  <Mol_ID> (1,179)
6895

>  <Formula> (1,179)
C16H19Cl2N3O4S

>  <MolWeight> (1,179)
420.31076

>  <Cat> (1,179)
S8900

>  <Name> (1,179)
SR18662 

>  <Synonyms> (1,179)
N/A

>  <Target> (1,179)
KLF

>  <Form> (1,179)
Free Base

>  <CAS> (1,179)
no cas

>  <URL> (1,179)
http://www.selleckchem.com/products/sr18662.html

$$$$

csChFnd80/10152113492D

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>  <Mol_ID> (1,180)
6896

>  <Formula> (1,180)
C16H14Cl2N8O

>  <MolWeight> (1,180)
405.24136

>  <Cat> (1,180)
S8903

>  <Name> (1,180)
AS2863619

>  <Synonyms> (1,180)
N/A

>  <Target> (1,180)
CDK

>  <Form> (1,180)
Free Base

>  <CAS> (1,180)
2241300-51-4

>  <URL> (1,180)
http://www.selleckchem.com/products/as2863619.html

$$$$

csChFnd80/10152113492D

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>  <Formula> (1,181)
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>  <MolWeight> (1,181)
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>  <Cat> (1,181)
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>  <Name> (1,181)
ASP4132

>  <Synonyms> (1,181)
N/A

>  <Target> (1,181)
AMPK

>  <Form> (1,181)
Free Base

>  <CAS> (1,181)
1640294-30-9

>  <URL> (1,181)
http://www.selleckchem.com/products/asp4132.html

$$$$

csChFnd80/10152113492D

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221243-82-9

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152121-53-4

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285986-31-4

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1888305-96-1

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86030-08-2

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1784751-19-4

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M  END
>  <Mol_ID> (1,191)
6944

>  <Formula> (1,191)
C32H39N7O4

>  <MolWeight> (1,191)
585.69656

>  <Cat> (1,191)
S6813

>  <Name> (1,191)
Mobocertinib (TAK788)

>  <Synonyms> (1,191)
AP32788

>  <Target> (1,191)
EGFR

>  <Form> (1,191)
Free Base

>  <CAS> (1,191)
1847461-43-1

>  <URL> (1,191)
http://www.selleckchem.com/products/tak788.html

$$$$

csChFnd80/10152113492D

 20 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,192)
6949

>  <Formula> (1,192)
C16H22Cl2N2

>  <MolWeight> (1,192)
313.26528

>  <Cat> (1,192)
S6822

>  <Name> (1,192)
TMB dihydrochloride

>  <Synonyms> (1,192)
3,3',5,5'-Tetramethylbenzidine dihydrochloride hydrate, TMB-d, BM blue dihydrochloride, Sure Blue TMB

>  <Target> (1,192)
Dyes

>  <Form> (1,192)
Dihydrochloride

>  <CAS> (1,192)
64285-73-0

>  <URL> (1,192)
http://www.selleckchem.com/products/tmb-dihydrochloride.html

$$$$

csChFnd80/10152113492D

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M  END
>  <Mol_ID> (1,193)
6957

>  <Formula> (1,193)
C43H46F3N7O7S

>  <MolWeight> (1,193)
861.9282496

>  <Cat> (1,193)
S8888

>  <Name> (1,193)
GMB-475

>  <Synonyms> (1,193)
N/A

>  <Target> (1,193)
PROTAC

>  <Form> (1,193)
Free Base

>  <CAS> (1,193)
no cas

>  <URL> (1,193)
http://www.selleckchem.com/products/gmb-475.html

$$$$

csChFnd80/10152113492D

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M  END
>  <Mol_ID> (1,194)
6973

>  <Formula> (1,194)
C17H21ClN4O3S2

>  <MolWeight> (1,194)
428.95664

>  <Cat> (1,194)
S0209

>  <Name> (1,194)
BVT2733

>  <Synonyms> (1,194)
N/A

>  <Target> (1,194)
Dehydrogenase

>  <Form> (1,194)
Free Base

>  <CAS> (1,194)
376640-41-4

>  <URL> (1,194)
http://www.selleckchem.com/products/bvt-2733.html

$$$$

csChFnd80/10152113492D

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M  END
>  <Mol_ID> (1,195)
6981

>  <Formula> (1,195)
C39H65N5O8

>  <MolWeight> (1,195)
731.9621

>  <Cat> (1,195)
S0328

>  <Name> (1,195)
MMAF

>  <Synonyms> (1,195)
Monomethylauristatin F

>  <Target> (1,195)
Microtubule Associat

>  <Form> (1,195)
Free Base

>  <CAS> (1,195)
745017-94-1

>  <URL> (1,195)
http://www.selleckchem.com/products/mmaf.html

$$$$

csChFnd80/10152113492D

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>  <Mol_ID> (1,196)
6982

>  <Formula> (1,196)
C21H18F3N5O

>  <MolWeight> (1,196)
413.3957296

>  <Cat> (1,196)
S0360

>  <Name> (1,196)
EGFR?Inhibitor

>  <Synonyms> (1,196)
N/A

>  <Target> (1,196)
EGFR

>  <Form> (1,196)
Free Base

>  <CAS> (1,196)
879127-07-8

>  <URL> (1,196)
http://www.selleckchem.com/products/egfr-inhibitor.html

$$$$

csChFnd80/10152113492D

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6983

>  <Formula> (1,197)
C26H34N6O3S

>  <MolWeight> (1,197)
510.65156

>  <Cat> (1,197)
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>  <Name> (1,197)
TG-89

>  <Synonyms> (1,197)
N/A

>  <Target> (1,197)
JAK

>  <Form> (1,197)
Free Base

>  <CAS> (1,197)
936091-56-4

>  <URL> (1,197)
http://www.selleckchem.com/products/tg-89.html

$$$$

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>  <Mol_ID> (1,198)
6997

>  <Formula> (1,198)
C22H20Cl2N4O4

>  <MolWeight> (1,198)
475.3246

>  <Cat> (1,198)
S0788

>  <Name> (1,198)
ML210

>  <Synonyms> (1,198)
CID 49766530

>  <Target> (1,198)
Glutathione Peroxida

>  <Form> (1,198)
Free Base

>  <CAS> (1,198)
1360705-96-9

>  <URL> (1,198)
http://www.selleckchem.com/products/ml210.html

$$$$

csChFnd80/10152113492D

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M  END
>  <Mol_ID> (1,199)
7001

>  <Formula> (1,199)
C32H43ClN2O9

>  <MolWeight> (1,199)
635.14482

>  <Cat> (1,199)
S2447

>  <Name> (1,199)
Ansamitocin P-3

>  <Synonyms> (1,199)
Antibiotic C 15003P3

>  <Target> (1,199)
ADC Cytotoxin

>  <Form> (1,199)
Free Base

>  <CAS> (1,199)
66584-72-3

>  <URL> (1,199)
http://www.selleckchem.com/products/ansamitocin-p-3-maytansinol-isobutyrate.html

$$$$

csChFnd80/10152113492D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,200)
7003

>  <Formula> (1,200)
C21H22ClNO

>  <MolWeight> (1,200)
339.85848

>  <Cat> (1,200)
S4922

>  <Name> (1,200)
NSC632839

>  <Synonyms> (1,200)
N/A

>  <Target> (1,200)
DUB

>  <Form> (1,200)
Free Base

>  <CAS> (1,200)
157654-67-6

>  <URL> (1,200)
http://www.selleckchem.com/products/nsc-632839.html

$$$$

csChFnd80/10152113492D

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>  <Cat> (1,201)
S7862

>  <Name> (1,201)
Rottlerin

>  <Synonyms> (1,201)
Mallotoxin, NSC 56346, NSC 94525

>  <Target> (1,201)
PKC

>  <Form> (1,201)
Free Base

>  <CAS> (1,201)
82-08-6

>  <URL> (1,201)
http://www.selleckchem.com/products/rottlerin.html

$$$$

csChFnd80/10152113492D

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M  END
>  <Mol_ID> (1,202)
7030

>  <Formula> (1,202)
C21H25F2N7O2

>  <MolWeight> (1,202)
445.4657064

>  <Cat> (1,202)
S8784

>  <Name> (1,202)
PQR620

>  <Synonyms> (1,202)
N/A

>  <Target> (1,202)
mTOR

>  <Form> (1,202)
Free Base

>  <CAS> (1,202)
1927857-56-4

>  <URL> (1,202)
http://www.selleckchem.com/products/pqr620.html

$$$$

csChFnd80/10152113492D

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>  <Mol_ID> (1,203)
7038

>  <Formula> (1,203)
C11H15N3O2S

>  <MolWeight> (1,203)
253.3207

>  <Cat> (1,203)
S0018

>  <Name> (1,203)
Verdiperstat

>  <Target> (1,203)
Peroxidases

>  <Form> (1,203)
free base

>  <CAS> (1,203)
890655-80-8

>  <URL> (1,203)
http://www.selleckchem.com/products/verdiperstat.html

$$$$

csChFnd80/10152113492D

 14 15  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,204)
7041

>  <Formula> (1,204)
C11H13NOS

>  <MolWeight> (1,204)
207.29202

>  <Cat> (1,204)
S0023

>  <Name> (1,204)
K-Ras-IN-1

>  <Target> (1,204)
Ras

>  <Form> (1,204)
free base

>  <CAS> (1,204)
84783-01-7

>  <URL> (1,204)
http://www.selleckchem.com/products/k-ras-in-1.html

$$$$

csChFnd80/10152113492D

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>  <Mol_ID> (1,205)
7068

>  <Formula> (1,205)
C21H19N3O3

>  <MolWeight> (1,205)
361.39386

>  <Cat> (1,205)
S0268

>  <Name> (1,205)
DMX-5084

>  <Target> (1,205)
MAP4K

>  <Form> (1,205)
free base

>  <CAS> (1,205)
2306178-56-1

>  <URL> (1,205)
http://www.selleckchem.com/products/dmx-5084.html

$$$$

csChFnd80/10152113492D

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>  <Mol_ID> (1,206)
7071

>  <Formula> (1,206)
C16H18N2O2S

>  <MolWeight> (1,206)
302.39132

>  <Cat> (1,206)
S0279

>  <Name> (1,206)
Dimethylenastron

>  <Target> (1,206)
Kinesin

>  <Form> (1,206)
free base

>  <CAS> (1,206)
863774-58-7

>  <URL> (1,206)
http://www.selleckchem.com/products/dimethylenastron.html

$$$$

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C21H19N3O2S2

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HSF1A

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HSP (HSP90)

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free base

>  <CAS> (1,207)
1196723-93-9

>  <URL> (1,207)
http://www.selleckchem.com/products/hsf1a.html

$$$$

csChFnd80/10152113492D

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>  <Mol_ID> (1,208)
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C24H21Cl2NO5

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TR-14035

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Integrin

>  <Form> (1,208)
free base

>  <CAS> (1,208)
232271-19-1

>  <URL> (1,208)
http://www.selleckchem.com/products/tr-14035.html

$$$$

csChFnd80/10152113492D

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>  <Mol_ID> (1,209)
7083

>  <Formula> (1,209)
C17H9NO3

>  <MolWeight> (1,209)
275.25826

>  <Cat> (1,209)
S0399

>  <Name> (1,209)
SJB2-043

>  <Target> (1,209)
DUB

>  <Form> (1,209)
free base

>  <CAS> (1,209)
63388-44-3

>  <URL> (1,209)
http://www.selleckchem.com/products/sjb2-043.html

$$$$

csChFnd80/10152113492D

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>  <Mol_ID> (1,210)
7087

>  <Formula> (1,210)
C22H16ClN3O2

>  <MolWeight> (1,210)
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>  <Cat> (1,210)
S0444

>  <Name> (1,210)
Indibulin

>  <Target> (1,210)
Microtubule Associat

>  <Form> (1,210)
free base

>  <CAS> (1,210)
204205-90-3

>  <URL> (1,210)
http://www.selleckchem.com/products/Indibulin.html

$$$$

csChFnd80/10152113492D

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7090

>  <Formula> (1,211)
C14H10N4O3S

>  <MolWeight> (1,211)
314.3192

>  <Cat> (1,211)
S0458

>  <Name> (1,211)
KY1220

>  <Target> (1,211)
Wnt/beta-catenin

>  <Form> (1,211)
free base

>  <CAS> (1,211)
292168-79-7

>  <URL> (1,211)
http://www.selleckchem.com/products/ky1220.html

$$$$

csChFnd80/10152113492D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,212)
7094

>  <Formula> (1,212)
C21H24N2O2

>  <MolWeight> (1,212)
336.42746

>  <Cat> (1,212)
S0507

>  <Name> (1,212)
CBL0137

>  <Target> (1,212)
NF-¦ÊB

>  <Form> (1,212)
free base

>  <CAS> (1,212)
1197996-80-7

>  <URL> (1,212)
http://www.selleckchem.com/products/cbl-0137.html

$$$$

csChFnd80/10152113492D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,213)
7102

>  <Formula> (1,213)
C23H40N2O3

>  <MolWeight> (1,213)
392.5753

>  <Cat> (1,213)
S0752

>  <Name> (1,213)
AUDA

>  <Target> (1,213)
Epoxide Hydrolase

>  <Form> (1,213)
free base

>  <CAS> (1,213)
479413-70-2

>  <URL> (1,213)
http://www.selleckchem.com/products/auda.html

$$$$

csChFnd80/10152113492D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,214)
7104

>  <Formula> (1,214)
C17H17N3O

>  <MolWeight> (1,214)
279.33638

>  <Cat> (1,214)
S0777

>  <Name> (1,214)
APX-115 free base

>  <Target> (1,214)
NADPH-oxidase

>  <Form> (1,214)
free base

>  <CAS> (1,214)
1270084-92-8

>  <URL> (1,214)
http://www.selleckchem.com/products/apx-115-free-base.html

$$$$

csChFnd80/10152113492D

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>  <Mol_ID> (1,215)
7105

>  <Formula> (1,215)
C25H34N6O8S2

>  <MolWeight> (1,215)
610.70286

>  <Cat> (1,215)
S0785

>  <Name> (1,215)
Apilimod mesylate

>  <Target> (1,215)
Interleukins

>  <Form> (1,215)
mesylate

>  <CAS> (1,215)
870087-36-8

>  <URL> (1,215)
http://www.selleckchem.com/products/apilimod-mesylate.html

$$$$

csChFnd80/10152113492D

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2059952-75-7

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csChFnd80/10152113492D

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C21H22O7

>  <MolWeight> (1,217)
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S0924

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free base

>  <CAS> (1,217)
13161-75-6

>  <URL> (1,217)
http://www.selleckchem.com/products/pteryxin.html

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csChFnd80/10152113492D

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50298-90-3

>  <URL> (1,218)
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csChFnd80/10152113492D

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1011301-27-1

>  <URL> (1,219)
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  6  7  2  0  0  0  0
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 10  9  2  0  0  0  0
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 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 21  1  0  0  0  0
 23 25  1  6  0  0  0
 23 26  1  0  0  0  0
 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
 32 33  1  0  0  0  0
 33 38  2  0  0  0  0
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 34 31  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 38  1  0  0  0  0
 41 40  1  0  0  0  0
 39 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 49  1  0  0  0  0
 47 48  1  0  0  0  0
 41 48  1  1  0  0  0
 41 46  1  0  0  0  0
 46 49  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 49  1  0  0  0  0
 43 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
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 40 57  1  1  0  0  0
 46 58  1  6  0  0  0
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 29 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END
>  <Mol_ID> (1,220)
7120

>  <Formula> (1,220)
C43H57N5O11S

>  <MolWeight> (1,220)
852.00458

>  <Cat> (1,220)
S2440

>  <Name> (1,220)
Vindesine sulfate

>  <Target> (1,220)
Microtubule Associat

>  <Form> (1,220)
sulfate

>  <CAS> (1,220)
59917-39-4

>  <URL> (1,220)
http://www.selleckchem.com/products/vindesine-sulfate.html

$$$$

csChFnd80/10152113492D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  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> (1,221)
7124

>  <Formula> (1,221)
C10H14O

>  <MolWeight> (1,221)
150.21756

>  <Cat> (1,221)
S3205

>  <Name> (1,221)
Perillaldehyde

>  <Target> (1,221)
AhR

>  <Form> (1,221)
free base

>  <CAS> (1,221)
18031-40-8

>  <URL> (1,221)
http://www.selleckchem.com/products/perillaldehyde.html

$$$$

csChFnd80/10152113492D

 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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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  1  1  0  0  0
  3  7  1  0  0  0  0
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  3  9  1  1  0  0  0
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  5 11  1  0  0  0  0
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  6 13  1  0  0  0  0
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  8 15  1  0  0  0  0
 10 11  1  0  0  0  0
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 16 20  1  1  0  0  0
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 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,222)
7125

>  <Formula> (1,222)
C21H32O2

>  <MolWeight> (1,222)
316.47758

>  <Cat> (1,222)
S3206

>  <Name> (1,222)
5a-Pregnane-3,20-dione

>  <Target> (1,222)
Microtubule Associat

>  <Form> (1,222)
free base

>  <CAS> (1,222)
566-65-4

>  <URL> (1,222)
http://www.selleckchem.com/products/5a-pregnane-320-dione.html

$$$$

csChFnd80/10152113492D

 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
    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 N   0  3  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
    1.2124    0.0000    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
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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
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  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,223)
7132

>  <Formula> (1,223)
C7H7NO2

>  <MolWeight> (1,223)
137.13598

>  <Cat> (1,223)
S3220

>  <Name> (1,223)
Trigonelline

>  <Target> (1,223)
Phospholipase (e.g. 

>  <Form> (1,223)
free base

>  <CAS> (1,223)
535-83-1

>  <URL> (1,223)
http://www.selleckchem.com/products/trigonelline.html

$$$$

csChFnd80/10152113492D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12  2  1  1  0  0  0
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 10  5  1  6  0  0  0
  6 13  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
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  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  1  0  0  0
 14 15  2  0  0  0  0
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 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,224)
7133

>  <Formula> (1,224)
C16H22O7

>  <MolWeight> (1,224)
326.34168

>  <Cat> (1,224)
S3222

>  <Name> (1,224)
Raspberry ketone glucoside

>  <Target> (1,224)
ROS

>  <Form> (1,224)
free base

>  <CAS> (1,224)
38963-94-9

>  <URL> (1,224)
http://www.selleckchem.com/products/raspberry-ketone-glucoside.html

$$$$

csChFnd80/10152113492D

 13 13  0  0  0  0  0  0  0  0999 V2000
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 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,225)
7134

>  <Formula> (1,225)
C7H14O6

>  <MolWeight> (1,225)
194.18246

>  <Cat> (1,225)
S3223

>  <Name> (1,225)
L-Quebrachitol

>  <Target> (1,225)
TGF-beta/Smad

>  <Form> (1,225)
free base

>  <CAS> (1,225)
642-38-6

>  <URL> (1,225)
http://www.selleckchem.com/products/l-quebrachitol.html

$$$$

csChFnd80/10152113492D

 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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  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (1,226)
7135

>  <Formula> (1,226)
C26H34O6

>  <MolWeight> (1,226)
442.54456

>  <Cat> (1,226)
S3224

>  <Name> (1,226)
Cinobufagin

>  <Target> (1,226)
ATM/ATR

>  <Form> (1,226)
free base

>  <CAS> (1,226)
470-37-1

>  <URL> (1,226)
http://www.selleckchem.com/products/cinobufagin.html

$$$$

csChFnd80/10152113492D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  5  8  1  0  0  0  0
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  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
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 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,227)
7136

>  <Formula> (1,227)
C20H28O2

>  <MolWeight> (1,227)
300.43512

>  <Cat> (1,227)
S3226

>  <Name> (1,227)
Dehydroabietic acid

>  <Target> (1,227)
Anti-infection

>  <Form> (1,227)
free base

>  <CAS> (1,227)
1740-19-8

>  <URL> (1,227)
http://www.selleckchem.com/products/dehydroabietic-acid.html

$$$$

csChFnd80/10152113492D

 28 33  0  0  0  0  0  0  0  0999 V2000
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   13.9875    2.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 24  2  1  1  0  0  0
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  3 28  1  0  0  0  0
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  5  6  1  0  0  0  0
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M  END
>  <Mol_ID> (1,228)
7142

>  <Formula> (1,228)
C24H32O4

>  <MolWeight> (1,228)
384.50848

>  <Cat> (1,228)
S3238

>  <Name> (1,228)
Resibufogenin

>  <Target> (1,228)
RIP kinase

>  <Form> (1,228)
free base

>  <CAS> (1,228)
465-39-4

>  <URL> (1,228)
http://www.selleckchem.com/products/resibufogenin.html

$$$$

csChFnd80/10152113492D

 21 22  0  0  0  0  0  0  0  0999 V2000
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  1 12  1  0  0  0  0
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>  <Mol_ID> (1,229)
7144

>  <Formula> (1,229)
C17H18O4

>  <MolWeight> (1,229)
286.32242

>  <Cat> (1,229)
S3241

>  <Name> (1,229)
Loureirin A

>  <Target> (1,229)
Akt

>  <Form> (1,229)
free base

>  <CAS> (1,229)
119425-89-7

>  <URL> (1,229)
http://www.selleckchem.com/products/loureirin-a.html

$$$$

csChFnd80/10152113492D

 23 24  0  0  0  0  0  0  0  0999 V2000
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   10.9035    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.0000    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
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 16 11  1  0  0  0  0
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 22 23  1  0  0  0  0
M  END
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7145

>  <Formula> (1,230)
C18H20O5

>  <MolWeight> (1,230)
316.3484

>  <Cat> (1,230)
S3242

>  <Name> (1,230)
Loureirin B

>  <Target> (1,230)
PAI-1

>  <Form> (1,230)
free base

>  <CAS> (1,230)
119425-90-0

>  <URL> (1,230)
http://www.selleckchem.com/products/loureirin-b.html

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csChFnd80/10152113492D

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 10 14  2  0  0  0  0
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 20 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,231)
7157

>  <Formula> (1,231)
C16H12O4

>  <MolWeight> (1,231)
268.26408

>  <Cat> (1,231)
S3256

>  <Name> (1,231)
Tectochrysin

>  <Target> (1,231)
NF-¦ÊB

>  <Form> (1,231)
free base

>  <CAS> (1,231)
520-28-5

>  <URL> (1,231)
http://www.selleckchem.com/products/tectochrysin.html

$$$$

csChFnd80/10152113492D

 27 28  0  0  0  0  0  0  0  0999 V2000
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7161

>  <Formula> (1,232)
C21H26O6

>  <MolWeight> (1,232)
374.42754

>  <Cat> (1,232)
S3261

>  <Name> (1,232)
Myrislignan

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Interleukins

>  <Form> (1,232)
free base

>  <CAS> (1,232)
171485-39-5

>  <URL> (1,232)
http://www.selleckchem.com/products/myrislignan.html

$$$$

csChFnd80/10152113492D

 25 27  0  0  0  0  0  0  0  0999 V2000
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7162

>  <Formula> (1,233)
C16H18O9

>  <MolWeight> (1,233)
354.30872

>  <Cat> (1,233)
S3262

>  <Name> (1,233)
Scopolin

>  <Target> (1,233)
Sirtuin

>  <Form> (1,233)
free base

>  <CAS> (1,233)
531-44-2

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

$$$$

csChFnd80/10152113492D

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 33 34  1  0  0  0  0
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M  END
>  <Mol_ID> (1,234)
7166

>  <Formula> (1,234)
C27H30O15

>  <MolWeight> (1,234)
594.5181

>  <Cat> (1,234)
S3267

>  <Name> (1,234)
Kaempferol-3-O-rutinoside

>  <Target> (1,234)
Apoptosis related

>  <Form> (1,234)
free base

>  <CAS> (1,234)
17650-84-9

>  <URL> (1,234)
http://www.selleckchem.com/products/kaempferol-3-o-rutinoside.html

$$$$

csChFnd80/10152113492D

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M  END
>  <Mol_ID> (1,235)
7171

>  <Formula> (1,235)
C30H16O8

>  <MolWeight> (1,235)
504.44324

>  <Cat> (1,235)
S3273

>  <Name> (1,235)
Hypericin

>  <Target> (1,235)
MAO

>  <Form> (1,235)
free base

>  <CAS> (1,235)
548-04-9

>  <URL> (1,235)
http://www.selleckchem.com/products/hypericin.html

$$$$

csChFnd80/10152113492D

 43 47  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,236)
7172

>  <Formula> (1,236)
C27H30O16

>  <MolWeight> (1,236)
610.5175

>  <Cat> (1,236)
S3274

>  <Name> (1,236)
Glucosyl-vitexin

>  <Target> (1,236)
Peroxidases

>  <Form> (1,236)
free base

>  <CAS> (1,236)
76135-82-5

>  <URL> (1,236)
http://www.selleckchem.com/products/glucosyl-vitexin.html

$$$$

csChFnd80/10152113492D

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>  <Mol_ID> (1,237)
7173

>  <Formula> (1,237)
C12H16O4

>  <MolWeight> (1,237)
224.25304

>  <Cat> (1,237)
S3275

>  <Name> (1,237)
Senkyunolide I

>  <Target> (1,237)
ERK

>  <Form> (1,237)
free base

>  <CAS> (1,237)
94596-28-8

>  <URL> (1,237)
http://www.selleckchem.com/products/senkyunolide-i.html

$$$$

csChFnd80/10152113492D

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 30 25  1  0  0  0  0
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 29 32  1  0  0  0  0
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 19 39  1  6  0  0  0
M  END
>  <Mol_ID> (1,238)
7181

>  <Formula> (1,238)
C27H34O12

>  <MolWeight> (1,238)
550.55166

>  <Cat> (1,238)
S3284

>  <Name> (1,238)
Tracheloside

>  <Target> (1,238)
phosphatase

>  <Form> (1,238)
free base

>  <CAS> (1,238)
33464-71-0

>  <URL> (1,238)
http://www.selleckchem.com/products/tracheloside.html

$$$$

csChFnd80/10152113492D

 26 29  0  0  0  0  0  0  0  0999 V2000
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 21 22  2  0  0  0  0
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M  END
>  <Mol_ID> (1,239)
7185

>  <Formula> (1,239)
C19H12O7

>  <MolWeight> (1,239)
352.29438

>  <Cat> (1,239)
S3289

>  <Name> (1,239)
Daphnoretin

>  <Target> (1,239)
PKC

>  <Form> (1,239)
free base

>  <CAS> (1,239)
2034-69-7

>  <URL> (1,239)
http://www.selleckchem.com/products/daphnoretin.html

$$$$

csChFnd80/10152113492D

 19 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,240)
7187

>  <Formula> (1,240)
C17H24O2

>  <MolWeight> (1,240)
260.37126

>  <Cat> (1,240)
S3292

>  <Name> (1,240)
Falcarindiol

>  <Target> (1,240)
NOS

>  <Form> (1,240)
free base

>  <CAS> (1,240)
225110-25-8

>  <URL> (1,240)
http://www.selleckchem.com/products/falcarindiol.html

$$$$

csChFnd80/10152113492D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,241)
7188

>  <Formula> (1,241)
C17H24O11

>  <MolWeight> (1,241)
404.36586

>  <Cat> (1,241)
S3293

>  <Name> (1,241)
Gardenoside

>  <Target> (1,241)
Interleukins

>  <Form> (1,241)
free base

>  <CAS> (1,241)
24512-62-7

>  <URL> (1,241)
http://www.selleckchem.com/products/gardenoside.html

$$$$

csChFnd80/10152113492D

 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> (1,242)
7189

>  <Formula> (1,242)
C16H17NO3

>  <MolWeight> (1,242)
271.31108

>  <Cat> (1,242)
S3294

>  <Name> (1,242)
Demethyl-Coclaurine

>  <Target> (1,242)
Adrenergic Receptor

>  <Form> (1,242)
free base

>  <CAS> (1,242)
5843-65-2

>  <URL> (1,242)
http://www.selleckchem.com/products/demethyl-coclaurine.html

$$$$

csChFnd80/10152113492D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 13  8  1  0  0  0  0
 11 14  2  0  0  0  0
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 10 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,243)
7191

>  <Formula> (1,243)
C16H12O6

>  <MolWeight> (1,243)
300.26288

>  <Cat> (1,243)
S3296

>  <Name> (1,243)
Hispidulin

>  <Target> (1,243)
Pim

>  <Form> (1,243)
free base

>  <CAS> (1,243)
1447-88-7

>  <URL> (1,243)
http://www.selleckchem.com/products/hispidulin.html

$$$$

csChFnd80/10152113492D

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  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
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  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> (1,244)
7193

>  <Formula> (1,244)
C12H16N2O

>  <MolWeight> (1,244)
204.26824

>  <Cat> (1,244)
S3298

>  <Name> (1,244)
Caulophylline (N-Methylcytisine)

>  <Target> (1,244)
AChR

>  <Form> (1,244)
free base

>  <CAS> (1,244)
486-86-2 (63699-79-6, 207-643-8)

>  <URL> (1,244)
http://www.selleckchem.com/products/caulophylline-n-methylcytisine-.html

$$$$

csChFnd80/10152113492D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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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
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,245)
7194

>  <Formula> (1,245)
C19H18NO4+

>  <MolWeight> (1,245)
324.35052

>  <Cat> (1,245)
S3299

>  <Name> (1,245)
Demethyleneberberine

>  <Target> (1,245)
Peroxidases

>  <Form> (1,245)
free base

>  <CAS> (1,245)
25459-91-0

>  <URL> (1,245)
http://www.selleckchem.com/products/demethyleneberberine.html

$$$$

csChFnd80/10152113492D

 37 39  0  0  0  0  0  0  0  0999 V2000
   11.6645   12.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8812   14.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4521   12.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812    8.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 21  1  1  0  0  0
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 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
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 32 33  2  0  0  0  0
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 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,246)
7196

>  <Formula> (1,246)
C25H24O12

>  <MolWeight> (1,246)
516.45086

>  <Cat> (1,246)
S3301

>  <Name> (1,246)
Cynarin

>  <Target> (1,246)
CD markers

>  <Form> (1,246)
free base

>  <CAS> (1,246)
30964-13-7

>  <URL> (1,246)
http://www.selleckchem.com/products/cynarin.html

$$$$

csChFnd80/10152113492D

 24 29  0  0  0  0  0  0  0  0999 V2000
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  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13  3  1  0  0  0  0
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 17 12  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,247)
7199

>  <Formula> (1,247)
C19H17NO4

>  <MolWeight> (1,247)
323.34258

>  <Cat> (1,247)
S3304

>  <Name> (1,247)
Stylopine (Trahydocoptisine)

>  <Target> (1,247)
NOS

>  <Form> (1,247)
free base

>  <CAS> (1,247)
4312-32-7

>  <URL> (1,247)
http://www.selleckchem.com/products/stylopine-trahydocoptisine-.html

$$$$

csChFnd80/10152113492D

 34 36  0  0  0  0  0  0  0  0999 V2000
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free base

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342777-54-2

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Akt

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free base

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1313881-70-7

>  <URL> (1,249)
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1093070-16-6

>  <URL> (1,250)
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ML-9 HCl

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105637-50-1

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>  <Cat> (1,252)
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>  <Form> (1,252)
free base

>  <CAS> (1,252)
1401728-56-0

>  <URL> (1,252)
http://www.selleckchem.com/products/ne-52-qq57.html

$$$$

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>  <Formula> (1,253)
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>  <MolWeight> (1,253)
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>  <Cat> (1,253)
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>  <Name> (1,253)
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>  <Target> (1,253)
Proteasome

>  <Form> (1,253)
free base

>  <CAS> (1,253)
1617495-03-0

>  <URL> (1,253)
http://www.selleckchem.com/products/ra-190.html

$$$$

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>  <Mol_ID> (1,254)
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>  <Formula> (1,254)
C30H30O8

>  <MolWeight> (1,254)
518.5544

>  <Cat> (1,254)
S6852

>  <Name> (1,254)
Gossypol

>  <Target> (1,254)
Dehydrogenase

>  <Form> (1,254)
free base

>  <CAS> (1,254)
303-45-7

>  <URL> (1,254)
http://www.selleckchem.com/products/gossypol.html

$$$$

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>  <Formula> (1,255)
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>  <MolWeight> (1,255)
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>  <Cat> (1,255)
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>  <Name> (1,255)
Alflutinib (AST2818) mesylate

>  <Target> (1,255)
EGFR

>  <Form> (1,255)
mesylate

>  <CAS> (1,255)
1869057-83-9

>  <URL> (1,255)
http://www.selleckchem.com/products/alflutinib-ast2818-.html

$$$$

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M  END
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7228

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C2H2NNaO3

>  <MolWeight> (1,256)
111.03195

>  <Cat> (1,256)
S6871

>  <Name> (1,256)
Sodium oxamate

>  <Target> (1,256)
LDH

>  <Form> (1,256)
Sodium

>  <CAS> (1,256)
565-73-1

>  <URL> (1,256)
http://www.selleckchem.com/products/sodium-oxamate.html

$$$$

csChFnd80/10152113492D

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7232

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C26H29N5O4S

>  <MolWeight> (1,257)
507.60456

>  <Cat> (1,257)
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SRT-1460

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Sirtuin

>  <Form> (1,257)
free base

>  <CAS> (1,257)
925432-73-1

>  <URL> (1,257)
http://www.selleckchem.com/products/srt-1460.html

$$$$

csChFnd80/10152113492D

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7236

>  <Formula> (1,258)
C19H15ClN4O

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350.8016

>  <Cat> (1,258)
S6888

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SEL201

>  <Target> (1,258)
MNK

>  <Form> (1,258)
free base

>  <CAS> (1,258)
2095704-43-9

>  <URL> (1,258)
http://www.selleckchem.com/products/sel201.html

$$$$

csChFnd80/10152113492D

  9  8  0  0  0  0  0  0  0  0999 V2000
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7237

>  <Formula> (1,259)
C5H6O4

>  <MolWeight> (1,259)
130.09874

>  <Cat> (1,259)
S6889

>  <Name> (1,259)
Monomethyl Fumarate

>  <Target> (1,259)
GPR

>  <Form> (1,259)
free base

>  <CAS> (1,259)
2756-87-8

>  <URL> (1,259)
http://www.selleckchem.com/products/monomethyl-fumarate.html

$$$$

csChFnd80/10152113492D

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7242

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>  <MolWeight> (1,260)
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Ras

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free base

>  <CAS> (1,260)
521310-51-0

>  <URL> (1,260)
http://www.selleckchem.com/products/mcp110.html

$$$$

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  1  7  1  0  0  0  0
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  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
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 29 30  1  0  0  0  0
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 29 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
M  ISO  1  30   2
M  ISO  1  31   2
M  ISO  1  32   2
M  END
>  <Mol_ID> (1,269)
7284

>  <Formula> (1,269)
C21H13ClD3F3N4O3

>  <MolWeight> (1,269)
467.843434934

>  <Cat> (1,269)
S9621

>  <Name> (1,269)
Donafenib (Sorafenib D3)

>  <Target> (1,269)
Raf

>  <Form> (1,269)
free base

>  <CAS> (1,269)
1130115-44-4

>  <URL> (1,269)
http://www.selleckchem.com/products/donafenib-sorafenib-d3.html

$$$$

csChFnd80/10152113492D

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   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> (1,273)
7300

>  <Formula> (1,273)
C45H74O

>  <MolWeight> (1,273)
631.06846

>  <Cat> (1,273)
S2360

>  <Name> (1,273)
Solanesol (Nonaisoprenol)

>  <Synonyms> (1,273)
Nonaisoprenol, Betulanonaprenol

>  <Target> (1,273)
others

>  <Form> (1,273)
Free Base

>  <CAS> (1,273)
13190-97-1

>  <URL> (1,273)
https://www.selleckchem.com/products/solanesol-nonaisoprenol.html

$$$$

csChFnd80/10152113492D

 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> (1,274)
7309

>  <Formula> (1,274)
C22H22N2O2

>  <MolWeight> (1,274)
346.42228

>  <Cat> (1,274)
S0515

>  <Name> (1,274)
PLpro inhibitor

>  <Synonyms> (1,274)
N/A

>  <Target> (1,274)
DUB. Anti-infection

>  <Form> (1,274)
Free Base

>  <CAS> (1,274)
1093070-14-4

>  <URL> (1,274)
https://www.selleckchem.com/products/plpro-inhibitor.html

$$$$

csChFnd80/10152113492D

 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> (1,275)
7311

>  <Formula> (1,275)
C13H12ClNO3

>  <MolWeight> (1,275)
265.69228

>  <Cat> (1,275)
S0524

>  <Name> (1,275)
A2793

>  <Synonyms> (1,275)
Ethyl [(5-Chloroquinolin-8-yl)oxy]acetate

>  <Target> (1,275)
Potassium Channel

>  <Form> (1,275)
Free Base

>  <CAS> (1,275)
88349-90-0

>  <URL> (1,275)
https://www.selleckchem.com/products/a2793.html

$$$$

csChFnd80/10152113492D

 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> (1,276)
7313

>  <Formula> (1,276)
C13H8N2OS

>  <MolWeight> (1,276)
240.28042

>  <Cat> (1,276)
S0539

>  <Name> (1,276)
BTZO-1

>  <Synonyms> (1,276)
N/A

>  <Target> (1,276)
MIF. Apoptosis related

>  <Form> (1,276)
Free Base

>  <CAS> (1,276)
99420-15-2

>  <URL> (1,276)
https://www.selleckchem.com/products/btzo-1.html

$$$$

csChFnd80/10152113492D

 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> (1,277)
7324

>  <Formula> (1,277)
C21H18N2O

>  <MolWeight> (1,277)
314.38042

>  <Cat> (1,277)
S0765

>  <Name> (1,277)
MAZ51

>  <Synonyms> (1,277)
N/A

>  <Target> (1,277)
VEGFR. Akt. GSK-3. Rho. apoptosis related

>  <Form> (1,277)
Free Base

>  <CAS> (1,277)
163655-37-6

>  <URL> (1,277)
https://www.selleckchem.com/products/maz51.html

$$$$

csChFnd80/10152113492D

 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
   14.6435    2.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,278)
7330

>  <Formula> (1,278)
C22H28O11

>  <MolWeight> (1,278)
468.45112

>  <Cat> (1,278)
S9029

>  <Name> (1,278)
Prim-o-glucosylcimifugin

>  <Synonyms> (1,278)
Cimifugin beta-D-glucopyranoside, Cimifugin 7-glucoside

>  <Target> (1,278)
others

>  <Form> (1,278)
Free Base

>  <CAS> (1,278)
80681-45-4

>  <URL> (1,278)
https://www.selleckchem.com/products/prim-o-glucosylcimifugin.html

$$$$

csChFnd80/10152113492D

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M  END
>  <Mol_ID> (1,279)
7337

>  <Formula> (1,279)
C51H82O21

>  <MolWeight> (1,279)
1031.18418

>  <Cat> (1,279)
S9156

>  <Name> (1,279)
Chonglou Saponin VII

>  <Synonyms> (1,279)
Dioscinin, Polyphyllin-VII, Paris saponin-VII

>  <Target> (1,279)
others

>  <Form> (1,279)
Free Base

>  <CAS> (1,279)
68124-04-9

>  <URL> (1,279)
https://www.selleckchem.com/products/chonglou-saponin-vii.html

$$$$

csChFnd80/10152113492D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,280)
7338

>  <Formula> (1,280)
C26H40O8

>  <MolWeight> (1,280)
480.591

>  <Cat> (1,280)
S9157

>  <Name> (1,280)
Neoandrographolide

>  <Synonyms> (1,280)
N/A

>  <Target> (1,280)
Immunology & Inflammation related

>  <Form> (1,280)
Free Base

>  <CAS> (1,280)
27215-14-1

>  <URL> (1,280)
https://www.selleckchem.com/products/neoandrographolide.html

$$$$

csChFnd80/10152113492D

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M  END
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>  <Cat> (1,281)
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>  <Synonyms> (1,281)
N/A

>  <Target> (1,281)
others

>  <Form> (1,281)
Free Base

>  <CAS> (1,281)
477-85-0

>  <URL> (1,281)
https://www.selleckchem.com/products/obtusifolin.html

$$$$

csChFnd80/10152113492D

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M  END
>  <Mol_ID> (1,282)
7345

>  <Formula> (1,282)
C53H90O22

>  <MolWeight> (1,282)
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>  <Cat> (1,282)
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>  <Name> (1,282)
Ginsenoside Rb3

>  <Synonyms> (1,282)
N/A

>  <Target> (1,282)
others

>  <Form> (1,282)
Free Base

>  <CAS> (1,282)
68406-26-8

>  <URL> (1,282)
https://www.selleckchem.com/products/ginsenoside-rb3.html

$$$$

csChFnd80/10152113492D

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>  <Mol_ID> (1,283)
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>  <Formula> (1,283)
C42H70O12

>  <MolWeight> (1,283)
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>  <Cat> (1,283)
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>  <Name> (1,283)
Ginsenoside Rk1

>  <Synonyms> (1,283)
N/A

>  <Target> (1,283)
others

>  <Form> (1,283)
Free Base

>  <CAS> (1,283)
494753-69-4

>  <URL> (1,283)
https://www.selleckchem.com/products/ginsenoside-rk1.html

$$$$

csChFnd80/10152113492D

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>  <Mol_ID> (1,284)
7348

>  <Formula> (1,284)
C42H66O16

>  <MolWeight> (1,284)
826.96384

>  <Cat> (1,284)
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>  <Name> (1,284)
Esculentoside A

>  <Synonyms> (1,284)
N/A

>  <Target> (1,284)
Immunology & Inflammation related

>  <Form> (1,284)
Free Base

>  <CAS> (1,284)
65497-07-6

>  <URL> (1,284)
https://www.selleckchem.com/products/esculentoside-a.html

$$$$

csChFnd80/10152113492D

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M  END
>  <Mol_ID> (1,285)
7349

>  <Formula> (1,285)
C38H54O19

>  <MolWeight> (1,285)
814.82396

>  <Cat> (1,285)
S9232

>  <Name> (1,285)
Crocin II

>  <Synonyms> (1,285)
Crocin B, Crocetin gentiobiosylglucosyl ester, Tricrocin

>  <Target> (1,285)
others

>  <Form> (1,285)
Free Base

>  <CAS> (1,285)
55750-84-0

>  <URL> (1,285)
https://www.selleckchem.com/products/crocin-ii.html

$$$$

csChFnd80/10152113492D

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M  END
>  <Mol_ID> (1,286)
7351

>  <Formula> (1,286)
C19H28O12

>  <MolWeight> (1,286)
448.41842

>  <Cat> (1,286)
S9244

>  <Name> (1,286)
8-O-acetyl shanzhiside methyl ester

>  <Synonyms> (1,286)
Barlerin, ND01

>  <Target> (1,286)
others

>  <Form> (1,286)
Free Base

>  <CAS> (1,286)
57420-46-9

>  <URL> (1,286)
https://www.selleckchem.com/products/8-o-acetyl-shanzhiside-methyl-ester.html

$$$$

csChFnd80/10152113492D

 45 50  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,287)
7352

>  <Formula> (1,287)
C37H42N2O6

>  <MolWeight> (1,287)
610.73918

>  <Cat> (1,287)
S9247

>  <Name> (1,287)
Isoliensinine

>  <Synonyms> (1,287)
N/A

>  <Target> (1,287)
Immunology & Inflammation related

>  <Form> (1,287)
Free Base

>  <CAS> (1,287)
6817-41-0

>  <URL> (1,287)
https://www.selleckchem.com/products/isoliensinine.html

$$$$

csChFnd80/10152113492D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,288)
7354

>  <Formula> (1,288)
C19H20O5

>  <MolWeight> (1,288)
328.3591

>  <Cat> (1,288)
S9264

>  <Name> (1,288)
Decursin

>  <Synonyms> (1,288)
N/A

>  <Target> (1,288)
Immunology & Inflammation related

>  <Form> (1,288)
Free Base

>  <CAS> (1,288)
5928-25-6

>  <URL> (1,288)
https://www.selleckchem.com/products/decursin.html

$$$$

csChFnd80/10152113492D

 70 77  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,289)
7359

>  <Formula> (1,289)
C45H76O19

>  <MolWeight> (1,289)
921.07354

>  <Cat> (1,289)
S9273

>  <Name> (1,289)
Timosaponin BII

>  <Synonyms> (1,289)
prototimosaponin AIII

>  <Target> (1,289)
others

>  <Form> (1,289)
Free Base

>  <CAS> (1,289)
136656-07-0

>  <URL> (1,289)
https://www.selleckchem.com/products/timosaponin-bii.html

$$$$

csChFnd80/10152113492D

 68 76  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,290)
7360

>  <Formula> (1,290)
C48H78O17

>  <MolWeight> (1,290)
927.12272

>  <Cat> (1,290)
S9278

>  <Name> (1,290)
Saikosaponin C

>  <Synonyms> (1,290)
N/A

>  <Target> (1,290)
Anti-infection

>  <Form> (1,290)
Free Base

>  <CAS> (1,290)
20736-08-7

>  <URL> (1,290)
https://www.selleckchem.com/products/saikosaponin-c.html

$$$$

csChFnd80/10152113492D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,291)
7361

>  <Formula> (1,291)
C16H18O10

>  <MolWeight> (1,291)
370.30812

>  <Cat> (1,291)
S9296

>  <Name> (1,291)
Fraxin

>  <Synonyms> (1,291)
Fraxetin-8-O-glucoside

>  <Target> (1,291)
Immunology & Inflammation related/Anti-infec

>  <Form> (1,291)
Free Base

>  <CAS> (1,291)
524-30-1

>  <URL> (1,291)
https://www.selleckchem.com/products/fraxin.html

$$$$

csChFnd80/10152113492D

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M  END
>  <Mol_ID> (1,292)
7363

>  <Formula> (1,292)
C57H92O28

>  <MolWeight> (1,292)
1225.32358

>  <Cat> (1,292)
S9304

>  <Name> (1,292)
Platycodin D

>  <Synonyms> (1,292)
N/A

>  <Target> (1,292)
Immunology & Inflammation related

>  <Form> (1,292)
Free Base

>  <CAS> (1,292)
58479-68-8

>  <URL> (1,292)
https://www.selleckchem.com/products/platycodin-d.html

$$$$

csChFnd80/10152113492D

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M  END
>  <Mol_ID> (1,293)
7364

>  <Formula> (1,293)
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ERK

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630-94-4

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>  <Formula> (1,294)
C41H28O27

>  <MolWeight> (1,294)
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>  <Cat> (1,294)
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>  <Name> (1,294)
Geraniin

>  <Synonyms> (1,294)
N/A

>  <Target> (1,294)
others

>  <Form> (1,294)
Free Base

>  <CAS> (1,294)
60976-49-0

>  <URL> (1,294)
https://www.selleckchem.com/products/geraniin.html

$$$$

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>  <Formula> (1,295)
C22H23NO

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>  <Cat> (1,295)
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>  <Name> (1,295)
(E/Z)-BCI

>  <Synonyms> (1,295)
BCI, NSC 150117

>  <Target> (1,295)
phosphatase. Apoptosis related. ROS.

>  <Form> (1,295)
Free Base

>  <CAS> (1,295)
15982-84-0

>  <URL> (1,295)
https://www.selleckchem.com/products/dual-specificity-protein-phosphatase-1-6-In

$$$$

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C23H21N7O

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>  <Cat> (1,296)
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ASK1-IN-1

>  <Target> (1,296)
ASK

>  <Form> (1,296)
Free Base

>  <CAS> (1,296)
1262041-49-5

>  <URL> (1,296)
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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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  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
 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> (1,297)
7397

>  <Formula> (1,297)
C16H14IN3O2

>  <MolWeight> (1,297)
407.20573

>  <Cat> (1,297)
S0151

>  <Name> (1,297)
AG-1557

>  <Synonyms> (1,297)
N/A

>  <Target> (1,297)
EGFR

>  <Form> (1,297)
Free Base

>  <CAS> (1,297)
189290-58-2

>  <URL> (1,297)
https://www.selleckchem.com/products/ag-1557.html

$$$$

csChFnd80/10152113492D

 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
  7  9  2  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
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 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,298)
7411

>  <Formula> (1,298)
C12H9ClN2O5S

>  <MolWeight> (1,298)
328.72826

>  <Cat> (1,298)
S0267

>  <Name> (1,298)
TRi-1

>  <Synonyms> (1,298)
HUN20688, TXNRD1 inhibitor 1

>  <Target> (1,298)
Thioredoxin Reductase

>  <Form> (1,298)
Free Base

>  <CAS> (1,298)
246020-68-8

>  <URL> (1,298)
https://www.selleckchem.com/products/tri-1.html

$$$$

csChFnd80/10152113492D

 20 22  0  0  0  0  0  0  0  0999 V2000
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  5  7  1  0  0  0  0
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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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  8  5  2  0  0  0  0
M  END
>  <Mol_ID> (1,299)
7416

>  <Formula> (1,299)
C17H15NO2

>  <MolWeight> (1,299)
265.3065

>  <Cat> (1,299)
S0290

>  <Name> (1,299)
SU5204

>  <Synonyms> (1,299)
N/A

>  <Target> (1,299)
VEGFR. HER2

>  <Form> (1,299)
Free Base

>  <CAS> (1,299)
186611-11-0

>  <URL> (1,299)
https://www.selleckchem.com/products/su5204.html

$$$$

csChFnd80/10152113492D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,300)
7418

>  <Formula> (1,300)
C13H14N2O3

>  <MolWeight> (1,300)
246.26186

>  <Cat> (1,300)
S0323

>  <Name> (1,300)
Antineoplaston A10

>  <Synonyms> (1,300)
N/A

>  <Target> (1,300)
Ras

>  <Form> (1,300)
Free Base

>  <CAS> (1,300)
91531-30-5

>  <URL> (1,300)
https://www.selleckchem.com/products/antineoplaston-a10.html

$$$$

csChFnd80/10152113492D

 23 25  0  0  0  0  0  0  0  0999 V2000
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 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> (1,301)
7425

>  <Formula> (1,301)
C17H16FN5

>  <MolWeight> (1,301)
309.3408432

>  <Cat> (1,301)
S0373

>  <Name> (1,301)
CZC-8004

>  <Synonyms> (1,301)
CZC-00008004

>  <Target> (1,301)
Bcr-Abl

>  <Form> (1,301)
Free Base

>  <CAS> (1,301)
916603-07-1

>  <URL> (1,301)
https://www.selleckchem.com/products/czc-8004.html

$$$$

csChFnd80/10152113492D

 26 28  0  0  0  0  0  0  0  0999 V2000
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JAK

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1258296-60-4

>  <URL> (1,302)
https://www.selleckchem.com/products/ro495.html

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S6 Kinase

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Free Base

>  <CAS> (1,303)
1265789-88-5

>  <URL> (1,303)
https://www.selleckchem.com/products/s6k-18.html

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csChFnd80/10152113492D

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7432

>  <Formula> (1,304)
C15H12Cl2N4O

>  <MolWeight> (1,304)
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> (1,304)
252025-52-8

>  <URL> (1,304)
https://www.selleckchem.com/products/adjudin.html

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csChFnd80/10152113492D

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Namodenoson (CF-102)

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2-Cl-IB-MECA

>  <Target> (1,305)
Adenosine Receptor

>  <Form> (1,305)
Free Base

>  <CAS> (1,305)
163042-96-4

>  <URL> (1,305)
https://www.selleckchem.com/products/namodenoson-cf-102.html

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csChFnd80/10152113492D

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7446

>  <Formula> (1,306)
C16H12ClNO

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Oncrasin-1

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N/A

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DNA/RNA Synthesis. Ras. PKC

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75629-57-1

>  <URL> (1,306)
https://www.selleckchem.com/products/oncrasin-1.html

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>  <Mol_ID> (1,307)
7447

>  <Formula> (1,307)
C20H11N3O3

>  <MolWeight> (1,307)
341.31964

>  <Cat> (1,307)
S0781

>  <Name> (1,307)
IQ 3

>  <Synonyms> (1,307)
N/A

>  <Target> (1,307)
JNK. NF-¦ÊB. TNF-¦Á. IL-6

>  <Form> (1,307)
Free Base

>  <CAS> (1,307)
312538-03-7

>  <URL> (1,307)
https://www.selleckchem.com/products/iq-3.html

$$$$

csChFnd80/10152113492D

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 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 19  2  0  0  0  0
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M  END
>  <Mol_ID> (1,308)
7450

>  <Formula> (1,308)
C16H11Cl2N3O2S

>  <MolWeight> (1,308)
380.24844

>  <Cat> (1,308)
S0795

>  <Name> (1,308)
O-304

>  <Synonyms> (1,308)
O-304X

>  <Target> (1,308)
AMPK

>  <Form> (1,308)
Free Base

>  <CAS> (1,308)
1261289-04-6

>  <URL> (1,308)
https://www.selleckchem.com/products/o-304.html

$$$$

csChFnd80/10152113492D

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  6 11  1  0  0  0  0
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  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
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 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
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 20 22  1  0  0  0  0
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 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,309)
7460

>  <Formula> (1,309)
C18H13F2NO3

>  <MolWeight> (1,309)
329.2975264

>  <Cat> (1,309)
S0881

>  <Name> (1,309)
Mitochonic acid 5

>  <Synonyms> (1,309)
MA-5

>  <Target> (1,309)
Mitophagy. MAPK. ERK. Yap

>  <Form> (1,309)
Free Base

>  <CAS> (1,309)
1354707-41-7

>  <URL> (1,309)
https://www.selleckchem.com/products/mitochonic-acid-5.html

$$$$

csChFnd80/10152113492D

 27 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,310)
7461

>  <Formula> (1,310)
C19H15N3O5

>  <MolWeight> (1,310)
365.3395

>  <Cat> (1,310)
S0884

>  <Name> (1,310)
RA-9

>  <Synonyms> (1,310)
N/A

>  <Target> (1,310)
DUB. Apoptosis

>  <Form> (1,310)
Free Base

>  <CAS> (1,310)
919091-63-7

>  <URL> (1,310)
https://www.selleckchem.com/products/ra-9.html

$$$$

csChFnd80/10152113492D

 32 36  0  0  0  0  0  0  0  0999 V2000
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7472

>  <Formula> (1,311)
C22H31N9O

>  <MolWeight> (1,311)
437.54124

>  <Cat> (1,311)
S1272

>  <Name> (1,311)
XL228

>  <Synonyms> (1,311)
N/A

>  <Target> (1,311)
Bcr-Abl. Aurora Kinase. IGF-1R. Src.

>  <Form> (1,311)
Free Base

>  <CAS> (1,311)
898280-07-4

>  <URL> (1,311)
https://www.selleckchem.com/products/xl228.html

$$$$

csChFnd80/10152113492D

 44 48  0  0  0  0  0  0  0  0999 V2000
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    3.6339    2.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    2.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0573    4.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8270    6.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    0.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4676    2.0905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6705    2.7850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2592    2.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6705    4.1703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2592    4.1847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9001    4.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722    4.8621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4168    5.5729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2691    5.5702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4676    0.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6718    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8704    2.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4089    8.2967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6137    8.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6236   10.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8045    8.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7895    6.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9987    6.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2230    6.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2230    8.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9987    8.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5695    6.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4501    6.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9910   10.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2097   11.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2097   12.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9910   13.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723   12.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723   11.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5550   13.2183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  1  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  6  0  0  0
 11 19  1  0  0  0  0
 19 23  1  6  0  0  0
 15 24  1  1  0  0  0
 24 25  1  0  0  0  0
 16 26  1  6  0  0  0
 21 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 33 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 38  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (1,312)
7473

>  <Formula> (1,312)
C29H30O13

>  <MolWeight> (1,312)
586.5407

>  <Cat> (1,312)
S1273

>  <Name> (1,312)
Amarogentin

>  <Synonyms> (1,312)
AG

>  <Target> (1,312)
Taste Receptor. TNF-alpha. Apoptosis related

>  <Form> (1,312)
Free Base

>  <CAS> (1,312)
21018-84-8

>  <URL> (1,312)
https://www.selleckchem.com/products/amarogentin.html

$$$$

csChFnd80/10152113492D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.8497    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  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> (1,313)
7475

>  <Formula> (1,313)
C13H8O3

>  <MolWeight> (1,313)
212.20082

>  <Cat> (1,313)
S1321

>  <Name> (1,313)
Urolithin B

>  <Synonyms> (1,313)
N/A

>  <Target> (1,313)
NF-¦ÊB. I¦ÊB/IKK. JNK. ERK. Akt. AMPK

>  <Form> (1,313)
Free Base

>  <CAS> (1,313)
1139-83-9

>  <URL> (1,313)
https://www.selleckchem.com/products/urolithin-b.html

$$$$

csChFnd80/10152113492D

 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> (1,314)
7476

>  <Formula> (1,314)
C16H12O3

>  <MolWeight> (1,314)
252.26468

>  <Cat> (1,314)
S1323

>  <Name> (1,314)
7-Methoxyisoflavone

>  <Synonyms> (1,314)
MIF

>  <Target> (1,314)
AMPK

>  <Form> (1,314)
Free Base

>  <CAS> (1,314)
1621-56-3

>  <URL> (1,314)
https://www.selleckchem.com/products/7-methoxyisoflavone.html

$$$$

csChFnd80/10152113492D

 38 39  0  0  0  0  0  0  0  0999 V2000
    5.2267    2.2209    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   20.6005    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   14.5175    3.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8942    3.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757    1.7946    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8425    5.2902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   24.1863    3.9389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    3.1918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3632    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    5.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1623    1.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    5.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9854    3.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    3.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    5.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7549    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    3.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7900    3.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    5.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9854    1.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    3.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9351    1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    5.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1623    3.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    3.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7261    3.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6852    3.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7261    1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6852    5.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9385    3.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    3.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3123    3.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1020    3.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3997    3.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1863    5.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    1.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 27  1  0  0  0  0
  3 33  1  0  0  0  0
  4 28  1  0  0  0  0
  4 34  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  2  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  2  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 14  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 23  2  0  0  0  0
 11 25  1  0  0  0  0
 12 24  2  0  0  0  0
 12 26  1  0  0  0  0
 13 19  2  0  0  0  0
 13 21  1  0  0  0  0
 14 20  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  2  0  0  0  0
 26 32  2  0  0  0  0
 27 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  2  0  0  0  0
 28 32  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,315)
7482

>  <Formula> (1,315)
C30H36Br2N4O2

>  <MolWeight> (1,315)
644.44044

>  <Cat> (1,315)
S2942

>  <Name> (1,315)
EB-3D

>  <Synonyms> (1,315)
N/A

>  <Target> (1,315)
Choline kinase. AMPK. Apoptosis related

>  <Form> (1,315)
Free Base

>  <CAS> (1,315)
1839150-63-8

>  <URL> (1,315)
https://www.selleckchem.com/products/eb-3d.html

$$$$

csChFnd80/10152113492D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.1332    5.6116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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> (1,316)
7485

>  <Formula> (1,316)
C13H17Cl2N3O2S

>  <MolWeight> (1,316)
350.26398

>  <Cat> (1,316)
S2964

>  <Name> (1,316)
HA-100 dihydrochloride

>  <Synonyms> (1,316)
N/A

>  <Target> (1,316)
PKG, PKA, PKC, MLCK

>  <Form> (1,316)
Dihydrochlori

>  <CAS> (1,316)
210297-47-5

>  <URL> (1,316)
https://www.selleckchem.com/products/ha-100.html

$$$$

csChFnd80/10152113492D

  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> (1,317)
7488

>  <Formula> (1,317)
C6H10O3

>  <MolWeight> (1,317)
130.1418

>  <Cat> (1,317)
S2987

>  <Name> (1,317)
4-Methyl-2-oxovaleric acid

>  <Synonyms> (1,317)
Ketoleucine, 4-MOV, KIC, 4-Methyl-2-oxopentanoic acid, alpha-Ketoisoca

>  <Target> (1,317)
OXPHOS. Dehydrogenase

>  <Form> (1,317)
Free Base

>  <CAS> (1,317)
816-66-0

>  <URL> (1,317)
https://www.selleckchem.com/products/4-methyl-2-oxovaleric-acid.html

$$$$

csChFnd80/10152113492D

 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> (1,318)
7591

>  <Formula> (1,318)
C7H7NO3

>  <MolWeight> (1,318)
153.13538

>  <Cat> (1,318)
S3355

>  <Name> (1,318)
3-Hydroxyanthranilic acid

>  <Synonyms> (1,318)
3-HAA, 3-HANA

>  <Target> (1,318)
PI3K, Akt, mTOR, NF-¦ÊB

>  <Form> (1,318)
Free Base

>  <CAS> (1,318)
548-93-6

>  <URL> (1,318)
https://www.selleckchem.com/products/3-hydroxyanthranilic-acid.html

$$$$

csChFnd80/10152113492D

 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> (1,319)
7593

>  <Formula> (1,319)
C18H34O2

>  <MolWeight> (1,319)
282.46136

>  <Cat> (1,319)
S3357

>  <Name> (1,319)
Elaidic acid

>  <Synonyms> (1,319)
N/A

>  <Target> (1,319)
apoptosis related. Ros

>  <Form> (1,319)
Free Base

>  <CAS> (1,319)
112-79-8

>  <URL> (1,319)
https://www.selleckchem.com/products/elaidic-acid.html

$$$$

csChFnd80/10152113492D

 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> (1,320)
7609

>  <Formula> (1,320)
C17H20N6O2S

>  <MolWeight> (1,320)
372.4447

>  <Cat> (1,320)
S6517

>  <Name> (1,320)
GNE-493

>  <Synonyms> (1,320)
N/A

>  <Target> (1,320)
PI3K. mTOR.

>  <Form> (1,320)
Free Base

>  <CAS> (1,320)
1033735-94-2

>  <URL> (1,320)
https://www.selleckchem.com/products/gne-493.html

$$$$

csChFnd80/10152113492D

 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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   10.9119    4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  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> (1,321)
7613

>  <Formula> (1,321)
C15H15NO4S

>  <MolWeight> (1,321)
305.3489

>  <Cat> (1,321)
S6901

>  <Name> (1,321)
MSAB

>  <Synonyms> (1,321)
N/A

>  <Target> (1,321)
Wnt/beta-catenin

>  <Form> (1,321)
Free Base

>  <CAS> (1,321)
173436-66-3

>  <URL> (1,321)
https://www.selleckchem.com/products/msab.html

$$$$

csChFnd80/10152113492D

 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
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    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
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    4.8413    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 25 15  1  0  0  0  0
 11 26  1  0  0  0  0
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 27 28  2  0  0  0  0
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>  <Mol_ID> (1,322)
7616

>  <Formula> (1,322)
C26H24IN7O

>  <MolWeight> (1,322)
577.41953

>  <Cat> (1,322)
S6912

>  <Name> (1,322)
Vacuolin-1

>  <Synonyms> (1,322)
N/A

>  <Target> (1,322)
PIKfyve. Autophagy

>  <Form> (1,322)
Free Base

>  <CAS> (1,322)
351986-85-1

>  <URL> (1,322)
https://www.selleckchem.com/products/vacuolin-1.html

$$$$

csChFnd80/10152113492D

 27 29  0  0  0  0  0  0  0  0999 V2000
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  5  9  1  0  0  0  0
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 23 24  1  0  0  0  0
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>  <Mol_ID> (1,323)
7617

>  <Formula> (1,323)
C21H19F2NO3

>  <MolWeight> (1,323)
371.3772664

>  <Cat> (1,323)
S6920

>  <Name> (1,323)
SEA0400

>  <Synonyms> (1,323)
N/A

>  <Target> (1,323)
Calcium Channel. Sodium Channel. ERK. p38 MA

>  <Form> (1,323)
Free Base

>  <CAS> (1,323)
223104-29-8

>  <URL> (1,323)
https://www.selleckchem.com/products/sea0400.html

$$$$

csChFnd80/10152113492D

 32 35  0  0  0  0  0  0  0  0999 V2000
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  2  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  6 11  2  0  0  0  0
  5  6  1  0  0  0  0
  4  5  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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>  <Mol_ID> (1,324)
7630

>  <Formula> (1,324)
C26H28N6

>  <MolWeight> (1,324)
424.54072

>  <Cat> (1,324)
S6962

>  <Name> (1,324)
TPEN

>  <Synonyms> (1,324)
TPEDA

>  <Target> (1,324)
apoptosis related, NOS.

>  <Form> (1,324)
Free Base

>  <CAS> (1,324)
16858-02-9

>  <URL> (1,324)
https://www.selleckchem.com/products/tpen.html

$$$$

csChFnd80/10152113492D

 28 33  0  0  0  0  0  0  0  0999 V2000
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 14  8  1  0  0  0  0
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>  <Mol_ID> (1,325)
7631

>  <Formula> (1,325)
C22H14FN5

>  <MolWeight> (1,325)
367.3784632

>  <Cat> (1,325)
S6963

>  <Name> (1,325)
APTO-253

>  <Synonyms> (1,325)
LOR-253, LT-253

>  <Target> (1,325)
c-Myc. KLF. Apoptosis related

>  <Form> (1,325)
Free Base

>  <CAS> (1,325)
916151-99-0

>  <URL> (1,325)
https://www.selleckchem.com/products/apto-253.html

$$$$

csChFnd80/10152113492D

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>  <Mol_ID> (1,326)
7644

>  <Formula> (1,326)
C14H12N2O4S2

>  <MolWeight> (1,326)
336.38608

>  <Cat> (1,326)
S9645

>  <Name> (1,326)
CBR-5884

>  <Synonyms> (1,326)
N/A

>  <Target> (1,326)
Dehydrogenase

>  <Form> (1,326)
Free Base

>  <CAS> (1,326)
681159-27-3

>  <URL> (1,326)
https://www.selleckchem.com/products/cbr-5884.html

$$$$

csChFnd80/10152113492D

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M  END
>  <Mol_ID> (1,327)
7646

>  <Formula> (1,327)
C119H206N32O35

>  <MolWeight> (1,327)
2645.10234

>  <Cat> (1,327)
S9664

>  <Name> (1,327)
Colivelin

>  <Synonyms> (1,327)
CLN

>  <Target> (1,327)
STAT. Beta Amyloid.

>  <Form> (1,327)
Free Base

>  <CAS> (1,327)
867021-83-8

>  <URL> (1,327)
https://www.selleckchem.com/products/colivelin.html

$$$$

csChFnd80/10152113492D

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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> (1,328)
7656

>  <Formula> (1,328)
C29H36F3N3O8S

>  <MolWeight> (1,328)
643.6716496

>  <Cat> (1,328)
S9698

>  <Name> (1,328)
Ezatiostat

>  <Synonyms> (1,328)
TER199, TLK199, Telintra

>  <Target> (1,328)
Transferase. JNK. ERK. Apoptosis related

>  <Form> (1,328)
Free Base

>  <CAS> (1,328)
168682-53-9

>  <URL> (1,328)
https://www.selleckchem.com/products/ezatiostat.html

$$$$

csChFnd80/10152113492D

 34 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,329)
7661

>  <Formula> (1,329)
C19H32N4O11

>  <MolWeight> (1,329)
492.47758

>  <Cat> (1,329)
S9709

>  <Name> (1,329)
Muramyl dipeptide

>  <Synonyms> (1,329)
MDP

>  <Target> (1,329)
RUNX

>  <Form> (1,329)
Free Base

>  <CAS> (1,329)
53678-77-6

>  <URL> (1,329)
https://www.selleckchem.com/products/muramyl-dipeptide.html

$$$$

csChFnd80/10152113492D

 39 44  0  0  0  0  0  0  0  0999 V2000
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2140807-05-0

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>  <Target> (1,331)
Syk

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Free Base

>  <CAS> (1,331)
2254693-15-5

>  <URL> (1,331)
http://www.selleckchem.com/products/srx3207.html

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27503-81-7

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csChFnd80/10152113492D

 36 37  0  0  0  0  0  0  0  0999 V2000
   12.1308    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    9.8784    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    9.8784    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5515    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    8.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    7.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   12.6195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    5.6388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7262    8.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    4.1928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9947    6.3072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332   11.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4746    7.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9947    7.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9183    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3433    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3432    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 32  1  0  0  0  0
  4 35  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
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  7 29  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 21  1  0  0  0  0
  9 29  1  0  0  0  0
 10 24  1  0  0  0  0
 10 27  2  0  0  0  0
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 12 26  2  0  0  0  0
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 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
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 16 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
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 23 24  2  0  0  0  0
 28 30  2  0  0  0  0
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 29 34  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 35  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
>  <Mol_ID> (1,334)
7704

>  <Formula> (1,334)
C24H27Cl3FN5O3

>  <MolWeight> (1,334)
558.8602832

>  <Cat> (1,334)
S0711

>  <Name> (1,334)
Canertinib dihydrochloride

>  <Synonyms> (1,334)
CI-1033 dihydrochloride, PD-183805 dihydrochloride

>  <Target> (1,334)
EGFR

>  <Form> (1,334)
Dihydrochloride

>  <CAS> (1,334)
289499-45-2

>  <URL> (1,334)
http://www.selleckchem.com/products/canertinib-dihydrochloride.html

$$$$

csChFnd80/10152113492D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0998    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,335)
7709

>  <Formula> (1,335)
C6H7N3O

>  <MolWeight> (1,335)
137.13928

>  <Cat> (1,335)
S9783

>  <Name> (1,335)
6-Aminonicotinamide

>  <Synonyms> (1,335)
6AN

>  <Target> (1,335)
Dehydrogenase

>  <Form> (1,335)
Free Base

>  <CAS> (1,335)
329-89-5

>  <URL> (1,335)
http://www.selleckchem.com/products/6-aminonicotinamide.html

$$$$

csChFnd80/10152113492D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2151    0.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    0.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3693    2.1484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5816    0.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0064    0.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7941    2.1484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    2.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    2.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    2.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1569    4.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3693    0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7941    0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  2  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  2  0  0  0  0
  4 15  1  0  0  0  0
  4 17  2  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,336)
7717

>  <Formula> (1,336)
C11H13N5O

>  <MolWeight> (1,336)
231.25382

>  <Cat> (1,336)
S0316

>  <Name> (1,336)
MPO-IN-28

>  <Synonyms> (1,336)
N/A

>  <Target> (1,336)
Peroxidases

>  <Form> (1,336)
Free Base

>  <CAS> (1,336)
37836-90-1

>  <URL> (1,336)
http://www.selleckchem.com/products/mpo-in-28.html

$$$$

csChFnd80/10152113492D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    2.4249    4.9000    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
    1.2125    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
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  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> (1,337)
7734

>  <Formula> (1,337)
C13H9BrO3

>  <MolWeight> (1,337)
293.11276

>  <Cat> (1,337)
S0764

>  <Name> (1,337)
AKR1C1-IN-1

>  <Synonyms> (1,337)
N/A

>  <Target> (1,337)
AKR1C

>  <Form> (1,337)
Free Base

>  <CAS> (1,337)
4906-68-7

>  <URL> (1,337)
http://www.selleckchem.com/products/akr1c1-in-1.html

$$$$

csChFnd80/10152113492D

 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
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    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
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   10.7822    8.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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> (1,338)
7737

>  <Formula> (1,338)
C28H35FO7

>  <MolWeight> (1,338)
502.5717032

>  <Cat> (1,338)
S5671

>  <Name> (1,338)
Amcinonide

>  <Synonyms> (1,338)
Cyclocort, CL-34699

>  <Target> (1,338)
NOS

>  <Form> (1,338)
Free Base

>  <CAS> (1,338)
51022-69-6

>  <URL> (1,338)
http://www.selleckchem.com/products/amcinonide.html

$$$$

csChFnd80/10152113492D

 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> (1,339)
7739

>  <Formula> (1,339)
C9H16ClO6P

>  <MolWeight> (1,339)
286.646501

>  <Cat> (1,339)
S4611

>  <Name> (1,339)
TCEP Hydrochloride

>  <Synonyms> (1,339)
Tris(2-?carboxyethyl)?phosphine Hydrochloride

>  <Target> (1,339)
NF-¦ÊB

>  <Form> (1,339)
Hydrochloride

>  <CAS> (1,339)
51805-45-9

>  <URL> (1,339)
http://www.selleckchem.com/products/tcep-hydrochloride.html

$$$$

csChFnd80/10152113492D

 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> (1,340)
7763

>  <Formula> (1,340)
C14H12O3

>  <MolWeight> (1,340)
228.24328

>  <Cat> (1,340)
S3168

>  <Name> (1,340)
cis-Resveratrol

>  <Synonyms> (1,340)
cis-RESV, cRes, (Z)-Resveratrol

>  <Target> (1,340)
Nrf2

>  <Form> (1,340)
Free Base

>  <CAS> (1,340)
61434-67-1

>  <URL> (1,340)
http://www.selleckchem.com/products/cis-resveratrol.html

$$$$

csChFnd80/10152113492D

  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> (1,341)
7765

>  <Formula> (1,341)
C2H4N4

>  <MolWeight> (1,341)
84.07996

>  <Cat> (1,341)
S5977

>  <Name> (1,341)
3-Amino-1,2,4-triazole

>  <Synonyms> (1,341)
1,2,4-Triazol-3-amine, 3-AT, Aminotriazole, Amitrol, 3-Amino-1H-1,2,4-triazole, Trapidil impurity B

>  <Target> (1,341)
Catalase

>  <Form> (1,341)
Free Base

>  <CAS> (1,341)
61-82-5

>  <URL> (1,341)
http://www.selleckchem.com/products/3-amino-1-2-4-triazole.html

$$$$

csChFnd80/10152113492D

 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> (1,342)
7766

>  <Formula> (1,342)
C14H12N2

>  <MolWeight> (1,342)
208.25848

>  <Cat> (1,342)
S3589

>  <Name> (1,342)
Bendazol

>  <Synonyms> (1,342)
2-Benzylbenzimidazole, Dibazol, Dibazole, Bendazole, Tromasedan

>  <Target> (1,342)
NOS

>  <Form> (1,342)
Free Base

>  <CAS> (1,342)
621-72-7

>  <URL> (1,342)
http://www.selleckchem.com/products/bendazol.html

$$$$

csChFnd80/10152113492D

 30 25  0  0  0  0  0  0  0  0999 V2000
   10.9612    1.4064    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.5349    5.6091    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   13.3884    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   15.8107    4.2056    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1222    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.9612    4.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755    2.1048    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6865    0.0071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8147    1.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6935   10.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2935   10.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9935    8.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935    8.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935    8.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    3.5033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1085    1.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    2.1050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3199    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3199    3.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5348    1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7501    3.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7501    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5349    4.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865    1.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1723    3.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3847    4.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1723    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3884    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6005    3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6069    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  6 21  1  0  0  0  0
  6 25  1  0  0  0  0
  7 24  1  0  0  0  0
  8 24  2  0  0  0  0
  9 30  1  0  0  0  0
 17 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,343)
7769

>  <Formula> (1,343)
C15H20I4NNaO9

>  <MolWeight> (1,343)
888.92825

>  <Cat> (1,343)
S5193

>  <Name> (1,343)
L-Thyroxine sodium salt pentahydrate

>  <Synonyms> (1,343)
Sodium Levothyroxine pentahydrate, L-T4 sodium pentahydrate

>  <Target> (1,343)
THR

>  <Form> (1,343)
Sodium salt pentahydrate

>  <CAS> (1,343)
 6106-07-6

>  <URL> (1,343)
http://www.selleckchem.com/products/l-thyroxine-sodium-salt-pentahydrate.html

$$$$

csChFnd80/10152113492D

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    9.2230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7172    9.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498   10.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498   10.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    7.0000    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
   13.3369    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  2  0  0  0  0
  5 15  2  0  0  0  0
  6 25  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 16  2  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 17 26  2  0  0  0  0
 17 27  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,344)
7775

>  <Formula> (1,344)
C23H22Cl2N2O3S

>  <MolWeight> (1,344)
477.40338

>  <Cat> (1,344)
S4452

>  <Name> (1,344)
ML162

>  <Synonyms> (1,344)
N/A

>  <Target> (1,344)
Peroxidases

>  <Form> (1,344)
Free Base

>  <CAS> (1,344)
1035072-16-2

>  <URL> (1,344)
http://www.selleckchem.com/products/ml162.html

$$$$

csChFnd80/10152113492D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.0538    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    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> (1,345)
7776

>  <Formula> (1,345)
C19H14F2N2O3

>  <MolWeight> (1,345)
356.3228664

>  <Cat> (1,345)
S9721

>  <Name> (1,345)
ASLAN003 

>  <Synonyms> (1,345)
LAS 186323

>  <Target> (1,345)
Dehydrogenase

>  <Form> (1,345)
Free Base

>  <CAS> (1,345)
1035688-66-4

>  <URL> (1,345)
http://www.selleckchem.com/products/aslan003.html

$$$$

csChFnd80/10152113492D

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  2 27  1  0  0  0  0
  3 27  2  0  0  0  0
  4 29  2  0  0  0  0
  5 31  2  0  0  0  0
  6 35  2  0  0  0  0
  7 39  1  0  0  0  0
  8 38  2  0  0  0  0
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 26 12  1  1  0  0  0
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 30 13  1  1  0  0  0
 13 35  1  0  0  0  0
 14 31  1  0  0  0  0
 15 37  1  0  0  0  0
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 33 16  1  6  0  0  0
 16 41  1  0  0  0  0
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 19 43  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 28 31  1  0  0  0  0
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 30 32  1  0  0  0  0
 32 39  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 40  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (1,346)
7784

>  <Formula> (1,346)
C23H38N10O10

>  <MolWeight> (1,346)
614.60882

>  <Cat> (1,346)
S4513

>  <Name> (1,346)
RGD peptide (GRGDNP)

>  <Synonyms> (1,346)
N/A

>  <Target> (1,346)
Integrin

>  <Form> (1,346)
Free Base

>  <CAS> (1,346)
114681-65-1

>  <URL> (1,346)
http://www.selleckchem.com/products/rgd-peptide-grgdnp-.html

$$$$

csChFnd80/10152113492D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4382    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    2.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6451    0.0047    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  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
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 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
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M  END
>  <Mol_ID> (1,347)
7791

>  <Formula> (1,347)
C16H22O3

>  <MolWeight> (1,347)
262.34408

>  <Cat> (1,347)
S4572

>  <Name> (1,347)
Homosalate

>  <Synonyms> (1,347)
HMS, Homomenthyl salicylate

>  <Target> (1,347)
PI3K

>  <Form> (1,347)
Free Base

>  <CAS> (1,347)
118-56-9

>  <URL> (1,347)
http://www.selleckchem.com/products/homosalate.html

$$$$

csChFnd80/10152113492D

 41 44  0  0  0  0  0  0  0  0999 V2000
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    6.8549    0.0023    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7236   11.2339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,348)
7792

>  <Formula> (1,348)
C28H29FIN5O5S

>  <MolWeight> (1,348)
693.5282332

>  <Cat> (1,348)
S4484

>  <Name> (1,348)
Trametinib DMSO solvate

>  <Synonyms> (1,348)
GSK1120212, JTP-74057, Mekinist

>  <Target> (1,348)
MEK

>  <Form> (1,348)
Free Base

>  <CAS> (1,348)
1187431-43-1

>  <URL> (1,348)
http://www.selleckchem.com/products/trametinib-dmso-solvate.html

$$$$

csChFnd80/10152113492D

 63 62  0  0  0  0  0  0  0  0999 V2000
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7800

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C57H104O6

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885.43206

>  <Cat> (1,349)
S3590

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Triolein

>  <Synonyms> (1,349)
N/A

>  <Target> (1,349)
MMP

>  <Form> (1,349)
Free Base

>  <CAS> (1,349)
122-32-7

>  <URL> (1,349)
http://www.selleckchem.com/products/triolein.html

$$$$

csChFnd80/10152113492D

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M  END
>  <Mol_ID> (1,350)
7808

>  <Formula> (1,350)
C16H13Cl2N3O2

>  <MolWeight> (1,350)
350.19932

>  <Cat> (1,350)
S0374

>  <Name> (1,350)
GDC046

>  <Synonyms> (1,350)
N/A

>  <Target> (1,350)
JAK

>  <Form> (1,350)
Free Base

>  <CAS> (1,350)
1258292-64-6

>  <URL> (1,350)
http://www.selleckchem.com/products/gdc046.html

$$$$

csChFnd80/10152113492D

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>  <Mol_ID> (1,351)
7824

>  <Formula> (1,351)
C37H45NO12

>  <MolWeight> (1,351)
695.7527

>  <Cat> (1,351)
S4425

>  <Name> (1,351)
Rifamycin S

>  <Synonyms> (1,351)
N/A

>  <Target> (1,351)
Anti-infection

>  <Form> (1,351)
Free Base

>  <CAS> (1,351)
13553-79-2

>  <URL> (1,351)
http://www.selleckchem.com/products/rifamycin-s.html

$$$$

csChFnd80/10152113492D

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M  END
>  <Mol_ID> (1,352)
7849

>  <Formula> (1,352)
C26H25N5O

>  <MolWeight> (1,352)
423.5096

>  <Cat> (1,352)
S3231

>  <Name> (1,352)
UCB-9260

>  <Synonyms> (1,352)
N/A

>  <Target> (1,352)
TNF-alpha

>  <Form> (1,352)
Free Base

>  <CAS> (1,352)
1515888-53-5

>  <URL> (1,352)
http://www.selleckchem.com/products/ucb-9260.html

$$$$

csChFnd80/10152113492D

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>  <Mol_ID> (1,353)
7855

>  <Formula> (1,353)
C31H40N8O3S

>  <MolWeight> (1,353)
604.7661

>  <Cat> (1,353)
S8917

>  <Name> (1,353)
ME-401

>  <Synonyms> (1,353)
PWT-143, P110¦Ä-IN-1

>  <Target> (1,353)
PI3K

>  <Form> (1,353)
Free Base

>  <CAS> (1,353)
1595129-71-7

>  <URL> (1,353)
http://www.selleckchem.com/products/me-401.html

$$$$

csChFnd80/10152113492D

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>  <Mol_ID> (1,354)
7861

>  <Formula> (1,354)
C20H21F6N7O4S

>  <MolWeight> (1,354)
569.4806592

>  <Cat> (1,354)
S4929

>  <Name> (1,354)
Enasidenib Mesylate

>  <Synonyms> (1,354)
Idhifa, AG-221 mesylate

>  <Target> (1,354)
Dehydrogenase

>  <Form> (1,354)
Mesylate

>  <CAS> (1,354)
1650550-25-6

>  <URL> (1,354)
http://www.selleckchem.com/products/enasidenib-mesylate.html

$$$$

csChFnd80/10152113492D

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NCX

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>  <CAS> (1,355)
182004-65-5

>  <URL> (1,355)
http://www.selleckchem.com/products/kb-r7943-mesylate.html

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197250-15-0

>  <URL> (1,356)
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657-24-9

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7892

>  <Formula> (1,358)
C20H23N3O

>  <MolWeight> (1,358)
321.41612

>  <Cat> (1,358)
S0522

>  <Name> (1,358)
CM10

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N/A

>  <Target> (1,358)
Dehydrogenase

>  <Form> (1,358)
Free Base

>  <CAS> (1,358)
692269-09-3

>  <URL> (1,358)
http://www.selleckchem.com/products/cm10.html

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>  <Mol_ID> (1,359)
7897

>  <Formula> (1,359)
C32H49N9O5

>  <MolWeight> (1,359)
639.78876

>  <Cat> (1,359)
S9803

>  <Name> (1,359)
Elamipretide (MTP-131)

>  <Synonyms> (1,359)
SS-31, D-Arg-Dmt-Lys-Phe-NH2

>  <Target> (1,359)
Peroxidases

>  <Form> (1,359)
Free Base

>  <CAS> (1,359)
736992-21-5

>  <URL> (1,359)
http://www.selleckchem.com/products/elamipretide-mtp-131.html

$$$$

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7902

>  <Formula> (1,360)
C17H15N3O6

>  <MolWeight> (1,360)
357.3175

>  <Cat> (1,360)
S4842

>  <Name> (1,360)
Balsalazide

>  <Synonyms> (1,360)
Colazal, Giazo

>  <Target> (1,360)
Immunology & Inflammation related

>  <Form> (1,360)
Free Base

>  <CAS> (1,360)
80573-04-2

>  <URL> (1,360)
http://www.selleckchem.com/products/balsalazide.html

$$$$

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7913

>  <Formula> (1,361)
C14H13N3OS

>  <MolWeight> (1,361)
271.33752

>  <Cat> (1,361)
S0981

>  <Name> (1,361)
BD750

>  <Synonyms> (1,361)
N/A

>  <Target> (1,361)
JAK

>  <Form> (1,361)
Free Base

>  <CAS> (1,361)
892686-59-8

>  <URL> (1,361)
http://www.selleckchem.com/products/bd750.html

$$$$

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   10.9118    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1241    2.1001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  4  5  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,362)
7914

>  <Formula> (1,362)
C13H9ClFN3O3

>  <MolWeight> (1,362)
309.6802632

>  <Cat> (1,362)
S9806

>  <Name> (1,362)
DTHIB

>  <Synonyms> (1,362)
N/A

>  <Target> (1,362)
HSP (HSP90)

>  <Form> (1,362)
Free Base

>  <CAS> (1,362)
897326-30-6

>  <URL> (1,362)
http://www.selleckchem.com/products/dthib.html

$$$$

csChFnd80/10152113492D

 41 43  0  0  0  0  0  0  0  0999 V2000
   10.9474   11.1516    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    7.1876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    9.6124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9911    8.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   12.6001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374   14.7544    0.0000 N   0  0  0  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
    7.2747    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   11.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    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
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700   13.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    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
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   13.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   14.7544    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
    5.1603   15.8871    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
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    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
    3.6374    4.2000    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
    2.4248    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 24  2  0  0  0  0
  7 14  1  0  0  0  0
  7 25  1  0  0  0  0
  7 29  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
  9 21  1  0  0  0  0
  9 33  1  0  0  0  0
 10 29  2  0  0  0  0
 10 30  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  2  0  0  0  0
 12 33  2  0  0  0  0
 12 37  1  0  0  0  0
 13 39  1  0  0  0  0
 13 41  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 27  1  0  0  0  0
 22 31  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 30 32  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 37  2  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,363)
7919

>  <Formula> (1,363)
C28H25ClF3N7O2

>  <MolWeight> (1,363)
583.9920096

>  <Cat> (1,363)
S4895

>  <Name> (1,363)
Nilotinib hydrochloride monohydrate

>  <Synonyms> (1,363)
Tasigna, AMN-107 hydrochloride monohydrate

>  <Target> (1,363)
Bcr-Abl

>  <Form> (1,363)
Hydrochloride monohydrate

>  <CAS> (1,363)
923288-90-8

>  <URL> (1,363)
http://www.selleckchem.com/products/nilotinib-hydrochloride-monohydrate.html

$$$$

csChFnd80/10152113492D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4879    0.0000 Na  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
    7.2662    4.1976    0.0000 C   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
   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> (1,364)
7922

>  <Formula> (1,364)
C23H14F2NNaO2

>  <MolWeight> (1,364)
397.3493364

>  <Cat> (1,364)
S3565

>  <Name> (1,364)
Brequinar Sodium

>  <Synonyms> (1,364)
Bipenquinate, BRQ, DUP-785, NSC 368390

>  <Target> (1,364)
Dehydrogenase

>  <Form> (1,364)
Sodium

>  <CAS> (1,364)
96201-88-6

>  <URL> (1,364)
http://www.selleckchem.com/products/bipenquinate.html

$$$$

csChFnd80/10152113492D

 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> (1,365)
7927

>  <Formula> (1,365)
C5H10N2O7P2

>  <MolWeight> (1,365)
272.089622

>  <Cat> (1,365)
S1314

>  <Name> (1,365)
Zoledronic Acid

>  <Synonyms> (1,365)
Zoledronate, CGP-4244, GP42446A, Zometa, Zomera, Aclasta, Reclast

>  <Target> (1,365)
Ras

>  <Form> (1,365)
Free Base

>  <CAS> (1,365)
118072-93-8

>  <URL> (1,365)
http://www.selleckchem.com/products/Zoledronic-Acid.html

$$$$
