untitled.cdx
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Bortezomib (Velcade)

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MG-341, PS-341

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Proteasome

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Free Base

>  <CAS> (1)
179324-69-7

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

$$$$
Bosutinib (SKI-606).cdx
csChFnd80/05212113292D

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>  <Mol_ID> (2)
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>  <Formula> (2)
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>  <Name> (2)
Bosutinib (SKI-606)

>  <Synonyms> (2)
N/A 

>  <Target> (2)
Src

>  <Form> (2)
Free Base

>  <CAS> (2)
380843-75-4

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

$$$$
Imatinib Mesylate.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (3)
16

>  <Formula> (3)
C30H35N7O4S

>  <MolWeight> (3)
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>  <Cat> (3)
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>  <Name> (3)
Imatinib Mesylate (STI571)

>  <Synonyms> (3)
CGP-57148B, ST-1571 Mesylate

>  <Target> (3)
PDGFR, c-Kit, Bcr-Abl

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Mesylate

>  <CAS> (3)
220127-57-1

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

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (4)
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C16H14F3IN2O4

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N/A

>  <Target> (4)
MEK 

>  <Form> (4)
Free Base

>  <CAS> (4)
391210-10-9

>  <URL> (4)
http://www.selleckchem.com/products/PD-0325901.html

$$$$
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>  <Mol_ID> (5)
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>  <Formula> (5)
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>  <MolWeight> (5)
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>  <Cat> (5)
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>  <Name> (5)
PI-103

>  <Synonyms> (5)
N/A

>  <Target> (5)
DNA-PK, PI3K, mTOR

>  <Form> (5)
Free Base

>  <CAS> (5)
371935-74-9

>  <URL> (5)
http://www.selleckchem.com/products/PI-103.html

$$$$
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csChFnd80/05212113292D

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>  <Mol_ID> (6)
27

>  <Formula> (6)
C51H79NO13

>  <MolWeight> (6)
914.17186

>  <Cat> (6)
S1039

>  <Name> (6)
Rapamycin (Sirolimus)

>  <Synonyms> (6)
N/A 

>  <Target> (6)
mTOR 

>  <Form> (6)
Free Base

>  <CAS> (6)
53123-88-9

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

$$$$
vorinostat.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (7)
31

>  <Formula> (7)
C14H20N2O3

>  <MolWeight> (7)
264.3202

>  <Cat> (7)
S1047

>  <Name> (7)
Vorinostat (SAHA, MK0683)

>  <Synonyms> (7)
SAHA, MK0683, suberoylanilide hydroxamic acid

>  <Target> (7)
HDAC

>  <Form> (7)
Free Base

>  <CAS> (7)
149647-78-9

>  <URL> (7)
http://www.selleckchem.com/products/Vorinostat-(SAHA).html

$$$$
Y-27632 2HCL.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (8)
33

>  <Formula> (8)
C14H23Cl2N3O

>  <MolWeight> (8)
320.25792

>  <Cat> (8)
S1049

>  <Name> (8)
Y-27632 2HCl

>  <Synonyms> (8)
N/A

>  <Target> (8)
ROCK

>  <Form> (8)
Dihydrochloride

>  <CAS> (8)
129830-38-2

>  <URL> (8)
http://www.selleckchem.com/products/Y-27632.html

$$$$
untitled.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (9)
34

>  <Formula> (9)
C19H20N4O2S2

>  <MolWeight> (9)
400.5177

>  <Cat> (9)
S1052

>  <Name> (9)
Elesclomol (STA-4783)

>  <Synonyms> (9)
STA-4783

>  <Target> (9)
HSP

>  <Form> (9)
Free Base

>  <CAS> (9)
488832-69-5

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

$$$$
untitled.cdx
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>  <Mol_ID> (10)
36

>  <Formula> (10)
C32H29N5O2

>  <MolWeight> (10)
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>  <Cat> (10)
S1055

>  <Name> (10)
Enzastaurin (LY317615)

>  <Synonyms> (10)
N/A 

>  <Target> (10)
PKC 

>  <Form> (10)
Free Base

>  <CAS> (10)
170364-57-5

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

$$$$
untitled.cdx
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>  <Mol_ID> (11)
41

>  <Formula> (11)
C23H27N7O3S2

>  <MolWeight> (11)
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>  <Cat> (11)
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>  <Name> (11)
Pictilisib (GDC-0941)

>  <Synonyms> (11)
RG7321

>  <Target> (11)
PI3K 

>  <Form> (11)
Free Base

>  <CAS> (11)
957054-30-7

>  <URL> (11)
http://www.selleckchem.com/products/GDC-0941.html

$$$$
untitled.cdx
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152121-47-6

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Vismodegib (GDC-0449)

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Hedgehog, P-gp

>  <Form> (17)
Free Base

>  <CAS> (17)
879085-55-9

>  <URL> (17)
http://www.selleckchem.com/products/GDC-0449.html

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>  <Formula> (18)
C19H17NO3

>  <MolWeight> (18)
307.34318

>  <Cat> (18)
S1105

>  <Name> (18)
LY294002

>  <Synonyms> (18)
N/A

>  <Target> (18)
PI3K 

>  <Form> (18)
Free Base

>  <CAS> (18)
154447-36-6

>  <URL> (18)
http://www.selleckchem.com/products/LY294002.html

$$$$
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>  <Formula> (19)
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>  <MolWeight> (19)
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>  <Cat> (19)
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>  <Name> (19)
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>  <Synonyms> (19)
Certican, Zortress, Afinitor

>  <Target> (19)
mTOR

>  <Form> (19)
Free Base

>  <CAS> (19)
159351-69-6

>  <URL> (19)
http://www.selleckchem.com/products/Everolimus(RAD001).html

$$$$
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M  END
>  <Mol_ID> (20)
81

>  <Formula> (20)
C19H23N7O2

>  <MolWeight> (20)
381.43162

>  <Cat> (20)
S1134

>  <Name> (20)
AT9283

>  <Synonyms> (20)
N/A

>  <Target> (20)
Bcr-Abl, JAK, Aurora Kinase

>  <Form> (20)
Free Base

>  <CAS> (20)
896466-04-9

>  <URL> (20)
http://www.selleckchem.com/products/AT9283.html

$$$$
untitled.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (21)
84

>  <Formula> (21)
C31H43N3O8

>  <MolWeight> (21)
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>  <Cat> (21)
S1141

>  <Name> (21)
17-AAG (Tanespimycin)

>  <Synonyms> (21)
N/A 

>  <Target> (21)
HSP

>  <Form> (21)
Free Base

>  <CAS> (21)
75747-14-7

>  <URL> (21)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

$$$$
AG-490.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (22)
87

>  <Formula> (22)
C17H14N2O3

>  <MolWeight> (22)
294.30466

>  <Cat> (22)
S1143

>  <Name> (22)
AG-490 (Tyrphostin B42)

>  <Synonyms> (22)
N/A

>  <Target> (22)
JAK, EGFR

>  <Form> (22)
Free Base

>  <CAS> (22)
133550-30-8 

>  <URL> (22)
http://www.selleckchem.com/products/AG-490.html

$$$$
S31-201.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (23)
95

>  <Formula> (23)
C16H15NO7S

>  <MolWeight> (23)
365.3578

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NSC 74859 (S3I-201)

>  <Synonyms> (23)
N/A 

>  <Target> (23)
STAT

>  <Form> (23)
Free Base

>  <CAS> (23)
501919-59-1

>  <URL> (23)
http://www.selleckchem.com/products/S31-201.html

$$$$
TGX-221.cdx
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>  <Mol_ID> (24)
99

>  <Formula> (24)
C21H24N4O2

>  <MolWeight> (24)
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>  <Cat> (24)
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TGX-221

>  <Synonyms> (24)
N/A

>  <Target> (24)
PI3K

>  <Form> (24)
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>  <CAS> (24)
663619-89-4

>  <URL> (24)
http://www.selleckchem.com/products/TGX-221.html

$$$$

csChFnd80/05212113292D

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$$$$
XAV-939.cdx
csChFnd80/05212113292D

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Wnt/beta-catenin

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Free Base

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284028-89-3

>  <URL> (26)
http://www.selleckchem.com/products/XAV-939.html

$$$$
KU-0063794.cdx
csChFnd80/05212113292D

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Ku-0063794

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N/A

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mTOR 

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Free Base

>  <CAS> (27)
938440-64-3

>  <URL> (27)
http://www.selleckchem.com/products/KU-0063794.html

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/05212113292D

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>  <Mol_ID> (28)
137

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C28H28ClNO4S

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>  <Name> (28)
Evista (Raloxifene Hydrochloride)

>  <Synonyms> (28)
Raloxifene Hydrochloride, keoxifene

>  <Target> (28)
Estrogen/progestogen Receptor

>  <Form> (28)
Hydrochloride

>  <CAS> (28)
82640-04-8

>  <URL> (28)
http://www.selleckchem.com/products/Evista.html

$$$$
2-Methoxyestradiol.cdx
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C19H26O3

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2-Methoxyestradiol

>  <Synonyms> (29)
2-ME2

>  <Target> (29)
HIF

>  <Form> (29)
Free Base

>  <CAS> (29)
362-07-2

>  <URL> (29)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
BMS-708163.cdx
csChFnd80/05212113292D

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156

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C20H17ClF4N4O4S

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520.8849928

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S1262

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BMS-708163 (Avagacestat)

>  <Synonyms> (30)
N/A 

>  <Target> (30)
Gamma-secretase

>  <Form> (30)
Free Base

>  <CAS> (30)
1146699-66-2

>  <URL> (30)
http://www.selleckchem.com/products/BMS-708163.html

$$$$
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>  <Mol_ID> (31)
157

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C28H41N7O3

>  <MolWeight> (31)
523.67024

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S1264

>  <Name> (31)
PD173074

>  <Synonyms> (31)
N/A

>  <Target> (31)
FGFR, VEGFR

>  <Form> (31)
Free Base

>  <CAS> (31)
219580-11-7

>  <URL> (31)
http://www.selleckchem.com/products/PD-173074.html

$$$$
WYE-354.cdx
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>  <Mol_ID> (32)
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C24H29N7O5

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WYE-354

>  <Synonyms> (32)
N/A

>  <Target> (32)
mTOR 

>  <Form> (32)
Free Base

>  <CAS> (32)
1062169-56-5

>  <URL> (32)
http://www.selleckchem.com/products/WYE-354.html

$$$$
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>  <Mol_ID> (33)
188

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C6H6N2O

>  <MolWeight> (33)
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Nicotinamide (Vitamin B3)

>  <Synonyms> (33)
Niacinamide

>  <Target> (33)
Sirtuin

>  <Form> (33)
Free Base

>  <CAS> (33)
98-92-0

>  <URL> (33)
http://www.selleckchem.com/products/Nicotinamide(Niacinamide).html

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (34)
221

>  <Formula> (34)
C17H19ClF3NO

>  <MolWeight> (34)
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S1333

>  <Name> (34)
Fluoxetine  HCl

>  <Synonyms> (34)
Prozac, Sarafem

>  <Target> (34)
5-HT Receptor

>  <Form> (34)
Hydrochloride

>  <CAS> (34)
56296-78-7

>  <URL> (34)
http://www.selleckchem.com/products/Fluoxetine-hydrochloride.html

$$$$
Gatifloxacin.cdx
csChFnd80/05212113292D

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223

>  <Formula> (35)
C19H22FN3O4

>  <MolWeight> (35)
375.3940832

>  <Cat> (35)
S1340

>  <Name> (35)
Gatifloxacin

>  <Synonyms> (35)
AM-1155, CG5501, BMS-206584

>  <Target> (35)
Topoisomerase

>  <Form> (35)
Free Base

>  <CAS> (35)
112811-59-3

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

$$$$
TG100-115.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (36)
227

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C18H14N6O2

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346.34276

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S1352

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TG100-115

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N/A

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PI3K

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Free Base

>  <CAS> (36)
677297-51-7

>  <URL> (36)
http://www.selleckchem.com/products/TG100-115.html

$$$$
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>  <Mol_ID> (37)
232

>  <Formula> (37)
C21H24NNaO8S

>  <MolWeight> (37)
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>  <Cat> (37)
S1362

>  <Name> (37)
Rigosertib (ON-01910)

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ON-01910

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PLK

>  <Form> (37)
Sodium Salt

>  <CAS> (37)
1225497-78-8

>  <URL> (37)
http://www.selleckchem.com/products/ON-01910.html

$$$$
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csChFnd80/05212113292D

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C22H19Cl3N8

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CHIR-99021 (CT99021) HCl

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N/A

>  <Target> (38)
PI3K/Akt/mTOR

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>  <CAS> (38)
252917-06-9 (free base)

>  <URL> (38)
http://www.selleckchem.com/products/chir-99021-ct99021-hcl.html

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Sirtuin

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Free Base

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501-36-0

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

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Rolipram.cdx
csChFnd80/05212113292D

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N/A

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PDE

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Free Base

>  <CAS> (40)
61413-54-5

>  <URL> (40)
http://www.selleckchem.com/products/Rolipram.html

$$$$
Thiazovivin.cdx
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>  <Mol_ID> (41)
285

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C15H13N5OS

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Thiazovivin

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N/A

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ROCK

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Free Base

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1226056-71-8

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

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JNK

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129-56-6

>  <URL> (42)
http://www.selleckchem.com/products/SP600125.html

$$$$
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32222-06-3

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C21H16F4N4O2

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GSK429286A

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ROCK 

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Free Base

>  <CAS> (44)
864082-47-3

>  <URL> (44)
http://www.selleckchem.com/products/GSK429286A.html

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C21H21N5

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SB 525334

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N/A

>  <Target> (45)
TGF-beta/Smad

>  <Form> (45)
Free Base

>  <CAS> (45)
356559-20-1

>  <URL> (45)
http://www.selleckchem.com/products/SB-525334.html

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307

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PIK-93

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N/A

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PI3K, VEGFR

>  <Form> (46)
Free Base

>  <CAS> (46)
593960-11-3

>  <URL> (46)
http://www.selleckchem.com/products/PIK-93.html

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Fludarabine.cdx
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309

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C10H12FN5O4

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Fludarabine (Fludara)

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F-ara-A, NSC 118218 

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STAT, DNA/RNA Synthesis

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Free Base

>  <CAS> (47)
21679-14-1

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

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AZD8055

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N/A 

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mTOR

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Free Base

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1009298-09-2

>  <URL> (52)
http://www.selleckchem.com/products/AZD8055.html

$$$$
PHT-427.cdx
csChFnd80/05212113292D

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PHT-427

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N/A 

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Akt, PDK-1

>  <Form> (53)
Free Base

>  <CAS> (53)
1191951-57-1

>  <URL> (53)
http://www.selleckchem.com/products/PHT-427.html

$$$$
AT7867.cdx
csChFnd80/05212113292D

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344

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C20H20ClN3

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S1558

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AT7867

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N/A

>  <Target> (54)
Akt, S6 kinase

>  <Form> (54)
Free Base

>  <CAS> (54)
857531-00-1

>  <URL> (54)
http://www.selleckchem.com/products/AT7867.html

$$$$
Fasudil HCl.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (55)
352

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C14H18ClN3O2S

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>  <Cat> (55)
S1573

>  <Name> (55)
Fasudil HCl (HA-1077)

>  <Synonyms> (55)
AT-877 

>  <Target> (55)
ROCK

>  <Form> (55)
Hydrochloride

>  <CAS> (55)
105628-07-7

>  <URL> (55)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
BIRB 796 (Doramapimod).cdx
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 33 28  1  0  0  0  0
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 38 14  1  0  0  0  0
 31 39  1  0  0  0  0
M  END
>  <Mol_ID> (56)
353

>  <Formula> (56)
C31H37N5O3

>  <MolWeight> (56)
527.65718

>  <Cat> (56)
S1574

>  <Name> (56)
BIRB 796 (Doramapimod)

>  <Synonyms> (56)
N/A

>  <Target> (56)
p38 MAPK

>  <Form> (56)
Free Base

>  <CAS> (56)
285983-48-4

>  <URL> (56)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$
Semagacestat.cdx
csChFnd80/05212113292D

 26 27  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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M  END
>  <Mol_ID> (57)
358

>  <Formula> (57)
C19H27N3O4

>  <MolWeight> (57)
361.43538

>  <Cat> (57)
S1594

>  <Name> (57)
Semagacestat (LY450139)

>  <Synonyms> (57)
LY-450139, LY450139

>  <Target> (57)
Gamma-secretase

>  <Form> (57)
Free Base

>  <CAS> (57)
425386-60-3

>  <URL> (57)
http://www.selleckchem.com/products/Semagacestat(LY450139).html

$$$$

csChFnd80/05212113292D

 38 41  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 16 11  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (58)
360

>  <Formula> (58)
C27H30Cl2F2N6O

>  <MolWeight> (58)
563.4695064

>  <Cat> (58)
S2686

>  <Name> (58)
NVP-BSK805 2HCl

>  <Synonyms> (58)
N/A

>  <Target> (58)
JAK

>  <Form> (58)
HCl

>  <CAS> (58)
1092499-93-8 (free base)

>  <URL> (58)
http://www.selleckchem.com/products/nvp-bsk805.html

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/05212113292D

 34 38  0  0  0  0  0  0  0  0999 V2000
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    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  3  4  2  0  0  0  0
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 10  5  2  0  0  0  0
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 12 13  1  0  0  0  0
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 17 12  1  0  0  0  0
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 14 19  1  1  0  0  0
 12 20  1  1  0  0  0
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M  END
>  <Mol_ID> (59)
368

>  <Formula> (59)
C29H35NO2

>  <MolWeight> (59)
429.5937

>  <Cat> (59)
S2606

>  <Name> (59)
Mifepristone (Mifeprex)

>  <Synonyms> (59)
RU-486, Mifegyne 

>  <Target> (59)
Estrogen/progestogen Receptor

>  <Form> (59)
Free Base

>  <CAS> (59)
84371-65-3

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

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/05212113292D

 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
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    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> (60)
374

>  <Formula> (60)
C5H9NO3S

>  <MolWeight> (60)
163.19486

>  <Cat> (60)
S1623

>  <Name> (60)
Acetylcysteine

>  <Synonyms> (60)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

>  <Target> (60)
AChR

>  <Form> (60)
Free Base

>  <CAS> (60)
616-91-1

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

$$$$
Artemisinin.cdx
csChFnd80/05212113292D

 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
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  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> (61)
390

>  <Formula> (61)
C15H22O5

>  <MolWeight> (61)
282.33218

>  <Cat> (61)
S1282

>  <Name> (61)
Artemisinin

>  <Synonyms> (61)
Qinghaosu

>  <Target> (61)
Antifection

>  <Form> (61)
Free Base

>  <CAS> (61)
63968-64-9

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

$$$$
Artesunate.cdx
csChFnd80/05212113292D

 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
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    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> (62)
391

>  <Formula> (62)
C19H28O8

>  <MolWeight> (62)
384.42082

>  <Cat> (62)
S2265

>  <Name> (62)
Artesunate

>  <Synonyms> (62)
N/A

>  <Target> (62)
STAT

>  <Form> (62)
Free Base

>  <CAS> (62)
88495-63-0

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

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/05212113292D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (63)
396

>  <Formula> (63)
C20H28O2

>  <MolWeight> (63)
300.43512

>  <Cat> (63)
S1653

>  <Name> (63)
All-trans Retinoic Acid (Tretinoin)

>  <Synonyms> (63)
Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A, all-trans retinoic acid

>  <Target> (63)
Retinoid Receptor

>  <Form> (63)
Free Base

>  <CAS> (63)
302-79-4

>  <URL> (63)
http://www.selleckchem.com/products/Tretinoin(Aberela).html

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/05212113292D

 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> (64)
398

>  <Formula> (64)
C24H21F2NO3

>  <MolWeight> (64)
409.4252464

>  <Cat> (64)
S1655

>  <Name> (64)
Ezetimibe (Zetia)

>  <Synonyms> (64)
Zetia, Ezetrol

>  <Target> (64)
Others

>  <Form> (64)
Free Base

>  <CAS> (64)
163222-33-1

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

$$$$
APRISO (mesalamine).cdx
csChFnd80/05212113292D

 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> (65)
410

>  <Formula> (65)
C7H7NO3

>  <MolWeight> (65)
153.13538

>  <Cat> (65)
S1681

>  <Name> (65)
Mesalamine (Lialda)

>  <Synonyms> (65)
Apriso, 5-aminosalicylic acid, Mesalazine, Asacol, Pentasa, Canasa 

>  <Target> (65)
I¦ÊB/IKK

>  <Form> (65)
Free Base

>  <CAS> (65)
89-57-6

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

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/05212113292D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7074    7.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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>  <Mol_ID> (66)
434

>  <Formula> (66)
C19H16ClNO4

>  <MolWeight> (66)
357.78764

>  <Cat> (66)
S1723

>  <Name> (66)
Indomethacin (Indocid, Indocin)

>  <Synonyms> (66)
Indomethacin, Indochron E-R, Indocin-SR, Indocid, Indocin

>  <Target> (66)
COX

>  <Form> (66)
Free Base

>  <CAS> (66)
53-86-1

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

$$$$
MINTEZOL (thiabendazole).cdx
csChFnd80/05212113292D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1756    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    4.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (67)
443

>  <Formula> (67)
C10H7N3S

>  <MolWeight> (67)
201.24768

>  <Cat> (67)
S1739

>  <Name> (67)
Thiabendazole

>  <Synonyms> (67)
Mintezol, Equizole

>  <Target> (67)
P450 (e.g. CYP17)

>  <Form> (67)
Free Base

>  <CAS> (67)
148-79-8

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

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/05212113292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7390    7.6619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3867    7.2996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.9815    4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6440    3.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  6  1  1  0  0  0
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  2  8  1  6  0  0  0
  4  9  1  6  0  0  0
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  9 11  1  0  0  0  0
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M  END
>  <Mol_ID> (68)
459

>  <Formula> (68)
C8H12N4O5

>  <MolWeight> (68)
244.20468

>  <Cat> (68)
S1782

>  <Name> (68)
Azacitidine (Vidaza)

>  <Synonyms> (68)
5-azacytidine, Mylosar, Ladakamycin 

>  <Target> (68)
DNA/RNA Synthesis

>  <Form> (68)
Free Base

>  <CAS> (68)
320-67-2

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

$$$$
Baricitinib.cdx
csChFnd80/05212113292D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.7433    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688    1.1347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    2.3899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907    2.1709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    3.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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  5  7  3  0  0  0  0
  3  6  1  0  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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  1 22  1  0  0  0  0
M  END
>  <Mol_ID> (69)
472

>  <Formula> (69)
C16H17N7O2S

>  <MolWeight> (69)
371.41688

>  <Cat> (69)
S2851

>  <Name> (69)
Baricitinib (LY3009104)

>  <Synonyms> (69)
INCB 28050

>  <Target> (69)
JAK

>  <Form> (69)
Free Base

>  <CAS> (69)
1187594-09-7

>  <URL> (69)
http://www.selleckchem.com/products/baricitinib-ly3009104.html

$$$$
clemastine fumarate.cdx
csChFnd80/05212113292D

 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
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    5.8404    4.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16 12  1  0  0  0  0
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 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (70)
479

>  <Formula> (70)
C25H30ClNO5

>  <MolWeight> (70)
459.9624

>  <Cat> (70)
S1847

>  <Name> (70)
Clemastine Fumarate

>  <Synonyms> (70)
Tavist, Agasten 

>  <Target> (70)
Histamine Receptor

>  <Form> (70)
Fumarate

>  <CAS> (70)
14976-57-9

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

$$$$
Methylthiouracil.cdx
csChFnd80/05212113292D

  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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  1  2  1  0  0  0  0
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  1  6  1  0  0  0  0
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  1  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (71)
481

>  <Formula> (71)
C5H6N2OS

>  <MolWeight> (71)
142.17894

>  <Cat> (71)
S3138

>  <Name> (71)
Methylthiouracil

>  <Synonyms> (71)
N/A

>  <Target> (71)
Others

>  <Form> (71)
Free Base

>  <CAS> (71)
20547

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

$$$$
Metformin hydrochloride.cdx
csChFnd80/05212113292D

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    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (72)
486

>  <Formula> (72)
C4H12ClN5

>  <MolWeight> (72)
165.62458

>  <Cat> (72)
S1950

>  <Name> (72)
Metformin hydrochloride (Glucophage)

>  <Synonyms> (72)
Glucophage, Riomet, Diabex

>  <Target> (72)
Others

>  <Form> (72)
Hydrochloride

>  <CAS> (72)
1115-70-4

>  <URL> (72)
http://www.selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Miconazole nitrate.cdx
csChFnd80/05212113292D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  2  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
 11 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
 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
 12 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 23 12  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (73)
488

>  <Formula> (73)
C18H15Cl4N3O4

>  <MolWeight> (73)
479.1414

>  <Cat> (73)
S1956

>  <Name> (73)
Miconazole nitrate

>  <Synonyms> (73)
Fungisdin, Albistat, Andergin, Daktacort

>  <Target> (73)
Antifection

>  <Form> (73)
Nitrate 

>  <CAS> (73)
22832-87-7

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

$$$$
Silibinin.cdx
csChFnd80/05212113292D

 35 39  0  0  0  0  0  0  0  0999 V2000
    6.0538    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.3284    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3284    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3284    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13  8  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  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 16  2  0  0  0  0
  2 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
  1 31  1  1  0  0  0
 31 32  1  0  0  0  0
 14 33  2  0  0  0  0
 18 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
>  <Mol_ID> (74)
503

>  <Formula> (74)
C25H22O10

>  <MolWeight> (74)
482.43618

>  <Cat> (74)
S2357

>  <Name> (74)
Silibinin (Silybin)

>  <Synonyms> (74)
Silybin

>  <Target> (74)
Others

>  <Form> (74)
Free Base

>  <CAS> (74)
22888-70-6

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

$$$$
Tangeretin.cdx
csChFnd80/05212113292D

 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
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    3.7730    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    6.1978    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   12.2516    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 11  1  0  0  0  0
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 23 21  1  0  0  0  0
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M  END
>  <Mol_ID> (75)
507

>  <Formula> (75)
C20H20O7

>  <MolWeight> (75)
372.3686

>  <Cat> (75)
S2363

>  <Name> (75)
Tangeretin (Tangeritin)

>  <Synonyms> (75)
Tangeritin, Ponkanetin, Pentamethoxyflavone 

>  <Target> (75)
ROS

>  <Form> (75)
Free Base

>  <CAS> (75)
481-53-8

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

$$$$
Vanillylacetone.cdx
csChFnd80/05212113292D

 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
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    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (76)
513

>  <Formula> (76)
C11H14O3

>  <MolWeight> (76)
194.22706

>  <Cat> (76)
S2371

>  <Name> (76)
Vanillylacetone

>  <Synonyms> (76)
N/A

>  <Target> (76)
Others

>  <Form> (76)
Free Base

>  <CAS> (76)
122-48-5

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

$$$$
Indirubin.cdx
csChFnd80/05212113292D

 20 23  0  0  0  0  0  0  0  0999 V2000
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Free Base

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479-41-4 

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

$$$$
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Naringin DC

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Phospholipase (e.g. PLA)

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18916-17-1

>  <URL> (78)
http://www.selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

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252935-94-7

>  <URL> (79)
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452342-67-5

>  <URL> (80)
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M  END
>  <Mol_ID> (81)
555

>  <Formula> (81)
C32H29F3N6O6

>  <MolWeight> (81)
650.6044696

>  <Cat> (81)
S2749

>  <Name> (81)
NVP-BGT226

>  <Synonyms> (81)
N/A 

>  <Target> (81)
PI3K, mTOR

>  <Form> (81)
Maleate

>  <CAS> (81)
1245537-68-1

>  <URL> (81)
http://www.selleckchem.com/products/nvp-bgt226.html

$$$$
YM201636.cdx
csChFnd80/05212113292D

 35 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (82)
557

>  <Formula> (82)
C25H21N7O3

>  <MolWeight> (82)
467.47934

>  <Cat> (82)
S1219

>  <Name> (82)
YM201636

>  <Synonyms> (82)
N/A

>  <Target> (82)
PI3K 

>  <Form> (82)
Free Base

>  <CAS> (82)
371942-69-7

>  <URL> (82)
http://www.selleckchem.com/products/ym201636.html

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/05212113292D

 32 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7073    2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0388    1.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (83)
559

>  <Formula> (83)
C25H30ClI2NO3

>  <MolWeight> (83)
681.77254

>  <Cat> (83)
S1979

>  <Name> (83)
Amiodarone HCl

>  <Synonyms> (83)
N/A

>  <Target> (83)
Potassium Channel

>  <Form> (83)
Hydrochloride

>  <CAS> (83)
19774-82-4

>  <URL> (83)
http://www.selleckchem.com/products/amiodarone-hcl.html

$$$$
3-Methyladenine.cdx
csChFnd80/05212113292D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.7564    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (84)
562

>  <Formula> (84)
C6H7N5

>  <MolWeight> (84)
149.15328

>  <Cat> (84)
S2767

>  <Name> (84)
3-Methyladenine (3-MA)

>  <Synonyms> (84)
3-MA

>  <Target> (84)
PI3K

>  <Form> (84)
Free Base

>  <CAS> (84)
5142-23-4

>  <URL> (84)
http://www.selleckchem.com/products/3-methyladenine.html

$$$$
BX-795.cdx
csChFnd80/05212113292D

 34 37  0  0  0  0  0  0  0  0999 V2000
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JAK

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477600-75-2

>  <URL> (93)
http://www.selleckchem.com/products/tofacitinib-cp-690550.html

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WP1066.cdx
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JAK 

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Free Base

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857064-38-1

>  <URL> (94)
http://www.selleckchem.com/products/wp1066.html

$$$$
Sotrastaurin£¨AEB071£©.cdx
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>  <Name> (95)
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>  <Synonyms> (95)
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>  <Target> (95)
PKC 

>  <Form> (95)
Free Base

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425637-18-9

>  <URL> (95)
http://www.selleckchem.com/products/sotrastaurin-aeb071.html

$$$$
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Verteporfin (Visudyne)

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>  <Target> (96)
5-alpha Reductase 

>  <Form> (96)
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129497-78-5

>  <URL> (96)
http://www.selleckchem.com/products/Verteporfin(Visudyne).html

$$$$
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   10.4757    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (101)
621

>  <Formula> (101)
C15H15N3O2

>  <MolWeight> (101)
269.2985

>  <Cat> (101)
S2818

>  <Name> (101)
CI994 (Tacedinaline)

>  <Synonyms> (101)
PD-123654 

>  <Target> (101)
HDAC

>  <Form> (101)
Free Base

>  <CAS> (101)
112522-64-2

>  <URL> (101)
http://www.selleckchem.com/products/ci994-tacedinaline.html

$$$$
Quercetin.cdx
csChFnd80/05212113292D

 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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  4  7  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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  9 15  1  0  0  0  0
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 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (102)
625

>  <Formula> (102)
C15H10O7

>  <MolWeight> (102)
302.2357

>  <Cat> (102)
S2391

>  <Name> (102)
Quercetin (Sophoretin)

>  <Synonyms> (102)
Meletin, Quercetine

>  <Target> (102)
PI3K, PKC, Src, Sirtuin

>  <Form> (102)
Free Base

>  <CAS> (102)
117-39-5

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

$$$$
Naringenin.cdx
csChFnd80/05212113292D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (103)
628

>  <Formula> (103)
C15H12O5

>  <MolWeight> (103)
272.25278

>  <Cat> (103)
S2394

>  <Name> (103)
Naringenin

>  <Synonyms> (103)
N/A

>  <Target> (103)
P450

>  <Form> (103)
Free Base

>  <CAS> (103)
480-41-1

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

$$$$
Salidroside.cdx
csChFnd80/05212113292D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (104)
629

>  <Formula> (104)
C14H20O7

>  <MolWeight> (104)
300.3044

>  <Cat> (104)
S2396

>  <Name> (104)
Salidroside (Rhodioloside)

>  <Synonyms> (104)
Rhodioloside

>  <Target> (104)
Others

>  <Form> (104)
Free Base

>  <CAS> (104)
10338-51-9

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

$$$$
LDE225.cdx
csChFnd80/05212113292D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (105)
653

>  <Formula> (105)
C26H26F3N3O3

>  <MolWeight> (105)
485.4981496

>  <Cat> (105)
S2151

>  <Name> (105)
LDE225 (NVP-LDE225, Erismodegib)

>  <Synonyms> (105)
N/A 

>  <Target> (105)
Smoothened

>  <Form> (105)
Free Base

>  <CAS> (105)
956697-53-3

>  <URL> (105)
http://www.selleckchem.com/products/LDE225(NVP-LDE225).html

$$$$
Daphnetin.cdx
csChFnd80/05212113292D

 13 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (106)
659

>  <Formula> (106)
C9H6O4

>  <MolWeight> (106)
178.14154

>  <Cat> (106)
S2554

>  <Name> (106)
Daphnetin

>  <Synonyms> (106)
N/A 

>  <Target> (106)
DNA/RNA Synthesis

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>  <Mol_ID> (111)
684

>  <Formula> (111)
C23H26F2N2O4

>  <MolWeight> (111)
432.4603464

>  <Cat> (111)
S2215

>  <Name> (111)
DAPT (GSI-IX)

>  <Synonyms> (111)
GSI-IX

>  <Target> (111)
Gamma-secretase, Beta Amyloid

>  <Form> (111)
Free Base

>  <CAS> (111)
208255-80-5

>  <URL> (111)
http://www.selleckchem.com/products/DAPT-GSI-IX.html

$$$$
PP442.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (112)
687

>  <Formula> (112)
C16H16N6O

>  <MolWeight> (112)
308.33784

>  <Cat> (112)
S2218

>  <Name> (112)
Torkinib (PP242)

>  <Synonyms> (112)
TORKinib 

>  <Target> (112)
mTOR

>  <Form> (112)
Free Base

>  <CAS> (112)
1092351-67-1

>  <URL> (112)
http://www.selleckchem.com/products/PP242.html

$$$$
CYT 387.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (113)
688

>  <Formula> (113)
C23H22N6O2

>  <MolWeight> (113)
414.45978

>  <Cat> (113)
S2219

>  <Name> (113)
Momelotinib (CYT387)

>  <Synonyms> (113)
CYT 11387 

>  <Target> (113)
JAK 

>  <Form> (113)
Free Base

>  <CAS> (113)
1056634-68-4

>  <URL> (113)
http://www.selleckchem.com/products/Cyt387.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (114)
690

>  <Formula> (114)
C22H18O11

>  <MolWeight> (114)
458.37172

>  <Cat> (114)
S2250

>  <Name> (114)
(-)-Epigallocatechin gallate

>  <Synonyms> (114)
EGCG

>  <Target> (114)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (114)
Free Base

>  <CAS> (114)
989-51-5

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

$$$$
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    6.8978    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1061    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3143    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5300    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8300    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606    4.1899    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4238    5.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8833    0.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
  2 13  1  6  0  0  0
 10 14  1  6  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
 14 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
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 22 23  1  0  0  0  0
 19 24  2  0  0  0  0
  2 25  1  1  0  0  0
  3 26  1  1  0  0  0
M  END
>  <Mol_ID> (115)
696

>  <Formula> (115)
C20H30O5

>  <MolWeight> (115)
350.4492

>  <Cat> (115)
S2261

>  <Name> (115)
Andrographolide

>  <Synonyms> (115)
N/A

>  <Target> (115)
NF-¦ÊB

>  <Form> (115)
Free Base

>  <CAS> (115)
5508-58-7

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

$$$$
Baicalin.cdx
csChFnd80/05212113292D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (116)
704

>  <Formula> (116)
C21H18O11

>  <MolWeight> (116)
446.36102

>  <Cat> (116)
S2269

>  <Name> (116)
Baicalin

>  <Synonyms> (116)
N/A

>  <Target> (116)
GABA Receptor

>  <Form> (116)
Free Base

>  <CAS> (116)
21967-41-9

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

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/05212113292D

 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> (117)
708

>  <Formula> (117)
C20H18ClNO4

>  <MolWeight> (117)
371.81422

>  <Cat> (117)
S2271

>  <Name> (117)
Berberine chloride

>  <Synonyms> (117)
N/A

>  <Target> (117)
Antifection

>  <Form> (117)
chloride

>  <CAS> (117)
633-65-8

>  <URL> (117)
http://www.selleckchem.com/products/Berberine-Hydrochloride.html

$$$$
Chlorogenic acid.cdx
csChFnd80/05212113292D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  2  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
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9927    0.0000 O   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
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    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
  2  7  1  6  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  1  0  0  0
  6 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 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
 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
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (118)
711

>  <Formula> (118)
C16H18O9

>  <MolWeight> (118)
354.30872

>  <Cat> (118)
S2280

>  <Name> (118)
Chlorogenic acid

>  <Synonyms> (118)
N/A

>  <Target> (118)
Others

>  <Form> (118)
Free Base

>  <CAS> (118)
327-97-9

>  <URL> (118)
http://www.selleckchem.com/products/Chlorogenic-acid.html

$$$$
Cryptotanshinone.cdx
csChFnd80/05212113292D

 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
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    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> (119)
714

>  <Formula> (119)
C19H20O3

>  <MolWeight> (119)
296.3603

>  <Cat> (119)
S2285

>  <Name> (119)
Cryptotanshinone

>  <Synonyms> (119)
N/A

>  <Target> (119)
STAT

>  <Form> (119)
Free Base

>  <CAS> (119)
35825-57-1

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

$$$$
dihydroartemisinin.cdx
csChFnd80/05212113292D

 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
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    3.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    6.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    6.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    5.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    5.5951    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  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
  6 15  1  1  0  0  0
  5 16  1  1  0  0  0
 12 17  1  1  0  0  0
  8 18  1  1  0  0  0
  3 19  1  1  0  0  0
  7 20  1  6  0  0  0
 10 21  1  6  0  0  0
  4 22  1  1  0  0  0
 12 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (120)
718

>  <Formula> (120)
C15H24O5

>  <MolWeight> (120)
284.34806

>  <Cat> (120)
S2290

>  <Name> (120)
Dihydroartemisinin (DHA)

>  <Synonyms> (120)
N/A 

>  <Target> (120)
Others

>  <Form> (120)
Free Base

>  <CAS> (120)
71939-50-9

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

$$$$
DL-Carnitine hydrochloride.cdx
csChFnd80/05212113292D

 12 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9313    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.9313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2578    2.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0797    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (121)
719

>  <Formula> (121)
C7H16ClNO3

>  <MolWeight> (121)
197.65984

>  <Cat> (121)
S2293

>  <Name> (121)
DL-Carnitine hydrochloride

>  <Synonyms> (121)
N/A

>  <Target> (121)
Others

>  <Form> (121)
Hydrochloride

>  <CAS> (121)
461-05-2

>  <URL> (121)
http://www.selleckchem.com/products/DL-Carnitine-hydrochloride.html

$$$$
Emodin.cdx
csChFnd80/05212113292D

 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
    3.6331    2.0951    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 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
    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
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    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
    7.2704    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  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
  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  5  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  2  0  0  0  0
  3 18  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (122)
720

>  <Formula> (122)
C15H10O5

>  <MolWeight> (122)
270.2369

>  <Cat> (122)
S2295

>  <Name> (122)
Emodin

>  <Synonyms> (122)
N/A

>  <Target> (122)
Dehydrogenase

>  <Form> (122)
Free Base

>  <CAS> (122)
518-82-1

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

$$$$
Hesperetin.cdx
csChFnd80/05212113292D

 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> (123)
731

>  <Formula> (123)
C16H14O6

>  <MolWeight> (123)
302.27876

>  <Cat> (123)
S2308

>  <Name> (123)
Hesperetin

>  <Synonyms> (123)
N/A

>  <Target> (123)
Histamine Receptor

>  <Form> (123)
Free Base

>  <CAS> (123)
520-33-2

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

$$$$
Hesperidin.cdx
csChFnd80/05212113292D

 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
    9.6953    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    4.8455    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   12.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   13.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   13.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  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
  2  9  1  6  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  5 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  1  0  0  0
  3 29  1  1  0  0  0
 15 30  1  1  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 28  1  0  0  0  0
 16 36  1  6  0  0  0
 14 37  1  6  0  0  0
  4 38  1  6  0  0  0
 27 39  2  0  0  0  0
 34 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
>  <Mol_ID> (124)
732

>  <Formula> (124)
C28H34O15

>  <MolWeight> (124)
610.56056

>  <Cat> (124)
S2309

>  <Name> (124)
Hesperidin

>  <Synonyms> (124)
N/A

>  <Target> (124)
NULL

>  <Form> (124)
Free Base

>  <CAS> (124)
520-26-3

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

$$$$
Honokiol.cdx
csChFnd80/05212113292D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (125)
733

>  <Formula> (125)
C18H18O2

>  <MolWeight> (125)
266.33432

>  <Cat> (125)
S2310

>  <Name> (125)
Honokiol

>  <Synonyms> (125)
N/A

>  <Target> (125)
Akt, MEK

>  <Form> (125)
Free Base

>  <CAS> (125)
35354-74-6

>  <URL> (125)
http://www.selleckchem.com/products/Honokiol.html

$$$$
Indole-3-carbinol.cdx
csChFnd80/05212113292D

 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
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1875    3.8595    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 11  1  0  0  0  0
M  END
>  <Mol_ID> (126)
736

>  <Formula> (126)
C9H9NO

>  <MolWeight> (126)
147.17386

>  <Cat> (126)
S2313

>  <Name> (126)
Indole-3-carbinol

>  <Synonyms> (126)
N/A

>  <Target> (126)
NF-¦ÊB

>  <Form> (126)
Free Base

>  <CAS> (126)
700-06-1

>  <URL> (126)
http://www.selleckchem.com/products/Indole-3-carbinol.html

$$$$
Luteolin.cdx
csChFnd80/05212113292D

 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
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    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (127)
741

>  <Formula> (127)
C15H10O6

>  <MolWeight> (127)
286.2363

>  <Cat> (127)
S2320

>  <Name> (127)
Luteolin

>  <Synonyms> (127)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (127)
PDE

>  <Form> (127)
Free Base

>  <CAS> (127)
491-70-3 

>  <URL> (127)
http://www.selleckchem.com/products/Luteolin(Luteolol).html

$$$$
Myricitrin.cdx
csChFnd80/05212113292D

 33 36  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 29 24  1  0  0  0  0
 29 30  1  6  0  0  0
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M  END
>  <Mol_ID> (128)
746

>  <Formula> (128)
C21H20O12

>  <MolWeight> (128)
464.3763

>  <Cat> (128)
S2327

>  <Name> (128)
Myricitrin (Myricitrine)

>  <Synonyms> (128)
Myricitrine, Myricitroside, Myricetol 3-rhamnoside, Myricetin 3-O-rhamnoside 

>  <Target> (128)
PKC

>  <Form> (128)
Free Base

>  <CAS> (128)
17912-87-7

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

$$$$
Neohesperidin dihydrochalcone.cdx
csChFnd80/05212113292D

 43 46  0  0  0  0  0  0  0  0999 V2000
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 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (129)
749

>  <Formula> (129)
C28H36O15

>  <MolWeight> (129)
612.57644

>  <Cat> (129)
S2331

>  <Name> (129)
Neohesperidin dihydrochalcone (Nhdc)

>  <Synonyms> (129)
Nhdc, Neohesperidin dc, Neohesperidin dhc 

>  <Target> (129)
Others

>  <Form> (129)
Free Base

>  <CAS> (129)
20702-77-6 

>  <URL> (129)
http://www.selleckchem.com/products/Neohesperidin-dihydrochalcone(Nhdc).html

$$$$
Nobiletin.cdx
csChFnd80/05212113292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (130)
750

>  <Formula> (130)
C21H22O8

>  <MolWeight> (130)
402.39458

>  <Cat> (130)
S2333

>  <Name> (130)
Nobiletin (Hexamethoxyflavone)

>  <Synonyms> (130)
N/A 

>  <Target> (130)
MMP

>  <Form> (130)
Free Base

>  <CAS> (130)
478-01-3

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

$$$$
Oridonin.cdx
csChFnd80/05212113292D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.5553    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5553    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7677    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5097    5.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1465    5.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    6.8823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9105    8.4019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4641    6.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1677    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    7.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654    1.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    7.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    9.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15  9  1  0  0  0  0
  9  7  1  1  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  2  0  0  0  0
 10 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  6  0  0  0
  1 21  1  6  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  5 24  1  1  0  0  0
  6 25  1  1  0  0  0
 25 26  1  0  0  0  0
  7 26  1  1  0  0  0
 12 27  1  6  0  0  0
 13 28  1  6  0  0  0
M  END
>  <Mol_ID> (131)
752

>  <Formula> (131)
C20H28O6

>  <MolWeight> (131)
364.43272

>  <Cat> (131)
S2335

>  <Name> (131)
Oridonin (Isodonol)

>  <Synonyms> (131)
Isodonol

>  <Target> (131)
Others

>  <Form> (131)
Free Base

>  <CAS> (131)
28957-04-2

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

$$$$
Oxymatrine.cdx
csChFnd80/05212113292D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 11 19  1  1  0  0  0
  5 20  1  6  0  0  0
 10 21  1  6  0  0  0
  6 22  1  6  0  0  0
  4 23  1  0  0  0  0
M  END
>  <Mol_ID> (132)
755

>  <Formula> (132)
C15H24N2O2

>  <MolWeight> (132)
264.36326

>  <Cat> (132)
S2338

>  <Name> (132)
Oxymatrine (Matrine N-oxide)

>  <Synonyms> (132)
Matrine N-oxide, Matrine oxide, Matrine 1beta-oxide 

>  <Target> (132)
Others

>  <Form> (132)
Free Base

>  <CAS> (132)
16837-52-8 

>  <URL> (132)
http://www.selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

$$$$
Parthenolide.cdx
csChFnd80/05212113292D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (133)
757

>  <Formula> (133)
C15H20O3

>  <MolWeight> (133)
248.3175

>  <Cat> (133)
S2341

>  <Name> (133)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (133)
N/A 

>  <Target> (133)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (133)
Free Base

>  <CAS> (133)
20554-84-1

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

$$$$
Quercetin dihydrate.cdx
csChFnd80/05212113292D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
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 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (134)
762

>  <Formula> (134)
C15H14O9

>  <MolWeight> (134)
338.26626

>  <Cat> (134)
S2347

>  <Name> (134)
Quercetin dihydrate (Sophoretin)

>  <Synonyms> (134)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin 

>  <Target> (134)
Others

>  <Form> (134)
Dihydrate

>  <CAS> (134)
6151-25-3

>  <URL> (134)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Dihydromyricetin.cdx
csChFnd80/05212113292D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (135)
767

>  <Formula> (135)
C15H12O8

>  <MolWeight> (135)
320.25098

>  <Cat> (135)
S2399

>  <Name> (135)
Dihydromyricetin (Ampeloptin)

>  <Synonyms> (135)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (135)
Others

>  <Form> (135)
Free Base

>  <CAS> (135)
27200-12-0

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

$$$$
Sophocarpine.cdx
csChFnd80/05212113292D

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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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 10 20  1  6  0  0  0
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  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (136)
770

>  <Formula> (136)
C15H22N2O

>  <MolWeight> (136)
246.34798

>  <Cat> (136)
S2405

>  <Name> (136)
Sophocarpine

>  <Synonyms> (136)
N/A

>  <Target> (136)
Others

>  <Form> (136)
Free Base

>  <CAS> (136)
6483-15-4

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

$$$$
Curcumol.cdx
csChFnd80/05212113292D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (137)
772

>  <Formula> (137)
C15H24O2

>  <MolWeight> (137)
236.34986

>  <Cat> (137)
S2407

>  <Name> (137)
Curcumol

>  <Synonyms> (137)
N/A

>  <Target> (137)
JAK

>  <Form> (137)
Free Base

>  <CAS> (137)
4871-97-0

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

$$$$
LY 411575.cdx
csChFnd80/05212113292D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (138)
794

>  <Formula> (138)
C26H23F2N3O4

>  <MolWeight> (138)
479.4753264

>  <Cat> (138)
S2714

>  <Name> (138)
LY411575

>  <Synonyms> (138)
N/A 

>  <Target> (138)
Gamma-secretase

>  <Form> (138)
Free Base

>  <CAS> (138)
209984-57-6

>  <URL> (138)
http://www.selleckchem.com/products/ly-411575.html

$$$$
TG1012009.cdx
csChFnd80/05212113292D

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   18.1529    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3653    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  2  0  0  0  0
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  8 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  8  1  0  0  0  0
 21 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 26  1  0  0  0  0
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 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 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
M  END
>  <Mol_ID> (139)
797

>  <Formula> (139)
C26H35N7O2S

>  <MolWeight> (139)
509.6668

>  <Cat> (139)
S2692

>  <Name> (139)
TG101209

>  <Synonyms> (139)
N/A

>  <Target> (139)
Flt, JAK, c-RET

>  <Form> (139)
Free Base

>  <CAS> (139)
936091-14-4

>  <URL> (139)
http://www.selleckchem.com/products/tg101209.html

$$$$
GSK2126458.cdx
csChFnd80/05212113292D

 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
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    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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   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    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
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  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
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 17 18  2  0  0  0  0
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 20 21  1  0  0  0  0
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 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> (140)
812

>  <Formula> (140)
C25H17F2N5O3S

>  <MolWeight> (140)
505.4959864

>  <Cat> (140)
S2658

>  <Name> (140)
Omipalisib (GSK2126458, GSK458)

>  <Synonyms> (140)
N/A 

>  <Target> (140)
PI3K, mTOR

>  <Form> (140)
Free Base

>  <CAS> (140)
1086062-66-9 

>  <URL> (140)
http://www.selleckchem.com/products/gsk2126458.html

$$$$
L-Ascorbyl 6-palmitate.cdx
csChFnd80/05212113292D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.4680    0.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    1.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1705    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    4.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    1.3923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1528    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652    1.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5776    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7901    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0025    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2149    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4274    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6398    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8522    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0647    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2771    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4895    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7020    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9144    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1268    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3393    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5517    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7641    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5776    3.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682    0.4679    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  1  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  2  0  0  0  0
  9 29  1  6  0  0  0
  2 30  1  6  0  0  0
M  END
>  <Mol_ID> (141)
832

>  <Formula> (141)
C22H38O7

>  <MolWeight> (141)
414.53292

>  <Cat> (141)
S2532

>  <Name> (141)
L-Ascorbyl 6-palmitate

>  <Synonyms> (141)
Ascorbic palmitate, Ascorbyl monopalmitate, Ascorbyl palmitate, E 304, Grindox 562, L-Ascorbyl 6-pal 

>  <Target> (141)
Others

>  <Form> (141)
Free Base

>  <CAS> (141)
137-66-6

>  <URL> (141)
http://www.selleckchem.com/products/L-Ascorbyl-6-palmitate.html

$$$$
CP-690550 citrate.cdx
csChFnd80/05212113292D

 36 37  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 C   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    3.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    0.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1486    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    1.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1486    3.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.7844    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
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  6  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  3  0  0  0  0
 24 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
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
>  <Mol_ID> (142)
841

>  <Formula> (142)
C22H28N6O8

>  <MolWeight> (142)
504.49312

>  <Cat> (142)
S5001

>  <Name> (142)
Tofacitinib citrate (CP-690550 citrate)

>  <Synonyms> (142)
N/A 

>  <Target> (142)
JAK

>  <Form> (142)
Citrate

>  <CAS> (142)
540737-29-9

>  <URL> (142)
http://www.selleckchem.com/products/CP-690550.html

$$$$
CAL-1011.cdx
csChFnd80/05212113292D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.7133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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867

>  <Formula> (147)
C18H19N3O3S

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Rosiglitazone (Avandia)

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Avandia, BRL-49653

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PPAR

>  <Form> (147)
Free Base

>  <CAS> (147)
122320-73-4

>  <URL> (147)
http://www.selleckchem.com/products/Rosiglitazone-Avandia.html

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BKM-120.cdx
csChFnd80/05212113292D

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868

>  <Formula> (148)
C18H21F3N6O2

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S2247

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BKM120 (NVP-BKM120)

>  <Synonyms> (148)
N/A 

>  <Target> (148)
PI3K

>  <Form> (148)
Free Base

>  <CAS> (148)
944396-07-0

>  <URL> (148)
http://www.selleckchem.com/products/BKM-120.html

$$$$
CX-4945.cdx
csChFnd80/05212113292D

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869

>  <Formula> (149)
C19H12ClN3O2

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349.77048

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S2248

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cx-4945 (Silmitasertib)

>  <Synonyms> (149)
N/A 

>  <Target> (149)
PKC

>  <Form> (149)
Free Base

>  <CAS> (149)
1009820-21-6

>  <URL> (149)
http://www.selleckchem.com/products/cx-4945-silmitasertib.html

$$$$
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871

>  <Formula> (150)
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>  <Cat> (150)
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>  <Name> (150)
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>  <Synonyms> (150)
N/A 

>  <Target> (150)
TGF-beta/Smad

>  <Form> (150)
Free Base

>  <CAS> (150)
700874-72-2

>  <URL> (150)
http://www.selleckchem.com/products/ly2157299.html

$$$$
CCT128930.cdx
csChFnd80/05212113292D

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CCT128930

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>  <Target> (151)
Akt

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Free Base

>  <CAS> (151)
885499-61-6

>  <URL> (151)
http://www.selleckchem.com/products/cct128930.html

$$$$
A66.cdx
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741713-40-6

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http://www.selleckchem.com/products/r547.html

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

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TWS119.cdx
csChFnd80/05212113292D

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902

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C18H14N4O2

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>  <Name> (161)
TWS119

>  <Synonyms> (161)
N/A

>  <Target> (161)
GSK-3

>  <Form> (161)
Free Base

>  <CAS> (161)
601514-19-6

>  <URL> (161)
http://www.selleckchem.com/products/TWS119.html

$$$$
937174-76-0.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (162)
904

>  <Formula> (162)
C21H27N7O3

>  <MolWeight> (162)
425.48418

>  <Cat> (162)
S1113

>  <Name> (162)
GSK690693

>  <Synonyms> (162)
N/A

>  <Target> (162)
Akt

>  <Form> (162)
Free Base

>  <CAS> (162)
937174-76-0

>  <URL> (162)
http://www.selleckchem.com/products/GSK690693.html

$$$$
Curcumin.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (163)
907

>  <Formula> (163)
C21H20O6

>  <MolWeight> (163)
368.3799

>  <Cat> (163)
S1848

>  <Name> (163)
Curcumin

>  <Synonyms> (163)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (163)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (163)
Free Base

>  <CAS> (163)
458-37-7

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

$$$$
Dimethyl Fumarate.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (164)
911

>  <Formula> (164)
C6H8O4

>  <MolWeight> (164)
144.12532

>  <Cat> (164)
S2586

>  <Name> (164)
Dimethyl Fumarate

>  <Synonyms> (164)
N/A

>  <Target> (164)
Others

>  <Form> (164)
Free Base

>  <CAS> (164)
624-49-7

>  <URL> (164)
http://www.selleckchem.com/products/dimethyl-Fumarate.html

$$$$
ICG001.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (165)
914

>  <Formula> (165)
C33H32N4O4

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ICG-001

>  <Synonyms> (165)
N/A

>  <Target> (165)
Wnt/beta-catenin

>  <Form> (165)
Free Base

>  <CAS> (165)
780757-88-2

>  <URL> (165)
http://www.selleckchem.com/products/icg-001.html

$$$$
Geldanamycin.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (166)
922

>  <Formula> (166)
C29H40N2O9

>  <MolWeight> (166)
560.6359

>  <Cat> (166)
S2713

>  <Name> (166)
Geldanamycin

>  <Synonyms> (166)
N/A

>  <Target> (166)
HSP

>  <Form> (166)
Free Base

>  <CAS> (166)
30562-34-6

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

$$$$
YO 01027.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (167)
928

>  <Formula> (167)
C26H23F2N3O3

>  <MolWeight> (167)
463.4759264

>  <Cat> (167)
S2711

>  <Name> (167)
YO-01027 (Dibenzazepine)

>  <Synonyms> (167)
N/A

>  <Target> (167)
Gamma-secretase

>  <Form> (167)
Free Base

>  <CAS> (167)
209984-56-5

>  <URL> (167)
http://www.selleckchem.com/products/yo-01027.html

$$$$
TG101348.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (168)
932

>  <Formula> (168)
C27H36N6O3S

>  <MolWeight> (168)
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>  <Cat> (168)
S2736

>  <Name> (168)
Fedratinib (SAR302503, TG101348)

>  <Synonyms> (168)
N/A

>  <Target> (168)
JAK 

>  <Form> (168)
Free Base

>  <CAS> (168)
936091-26-8

>  <URL> (168)
http://www.selleckchem.com/products/tg-101348.html

$$$$
CH2132799.cdx
csChFnd80/05212113292D

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1007207-67-1

>  <URL> (169)
http://www.selleckchem.com/products/ch5132799.html

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>  <Synonyms> (170)
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mTOR, PI3K

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Free Base

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1032754-93-0

>  <URL> (170)
http://www.selleckchem.com/products/GDC-0980-RG7422.html

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>  <Form> (171)
Free Base

>  <CAS> (171)
264218-23-7

>  <URL> (171)
http://www.selleckchem.com/products/sb-415286.html

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INK 128.cdx
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mTOR 

>  <Form> (172)
Free Base

>  <CAS> (172)
1224844-38-5

>  <URL> (172)
http://www.selleckchem.com/products/ink128.html

$$$$
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>  <Target> (173)
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>  <CAS> (173)
84611-23-4 

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

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M  END
>  <Mol_ID> (174)
960

>  <Formula> (174)
C22H27N5O4

>  <MolWeight> (174)
425.48088

>  <Cat> (174)
S2743

>  <Name> (174)
PF-04691502

>  <Synonyms> (174)
N/A

>  <Target> (174)
mTOR, PI3K, Akt

>  <Form> (174)
Free Base

>  <CAS> (174)
1013101-36-4 

>  <URL> (174)
http://www.selleckchem.com/products/pf-04691502.html

$$$$
Lacidipine.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (175)
968

>  <Formula> (175)
C26H33NO6

>  <MolWeight> (175)
455.54332

>  <Cat> (175)
S1994

>  <Name> (175)
Lacidipine (Lacipil, Motens)

>  <Synonyms> (175)
Lacipil, Motens

>  <Target> (175)
Calcium Channel 

>  <Form> (175)
Free Base

>  <CAS> (175)
103890-78-4

>  <URL> (175)
http://www.selleckchem.com/products/lacidipine-lacipil-motens.html

$$$$
Pyridoxine hydrochloride.cdx
csChFnd80/05212113292D

 13 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (176)
972

>  <Formula> (176)
C8H12ClNO3

>  <MolWeight> (176)
205.63878

>  <Cat> (176)
S3113

>  <Name> (176)
Pyridoxine hydrochloride

>  <Synonyms> (176)
N/A 

>  <Target> (176)
Vitamin

>  <Form> (176)
Hydrochloride

>  <CAS> (176)
58-56-0

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

$$$$
Lonidamine.cdx
csChFnd80/05212113292D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (177)
991

>  <Formula> (177)
C15H10Cl2N2O2

>  <MolWeight> (177)
321.1581

>  <Cat> (177)
S2610

>  <Name> (177)
Lonidamine

>  <Synonyms> (177)
N/A

>  <Target> (177)
Others

>  <Form> (177)
Free Base

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

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

$$$$
LY2811376.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (178)
1022

>  <Formula> (178)
C15H14F2N4S

>  <MolWeight> (178)
320.3602664

>  <Cat> (178)
S1528

>  <Name> (178)
LY2811376

>  <Synonyms> (178)
LY 2811376 

>  <Target> (178)
5-alpha Reductase

>  <Form> (178)
Free Base

>  <CAS> (178)
1194044-20-6

>  <URL> (178)
http://www.selleckchem.com/products/LY2811376.html

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (179)
1030

>  <Formula> (179)
C14H22N2O

>  <MolWeight> (179)
234.33728

>  <Cat> (179)
S1357

>  <Name> (179)
Lidocaine (Alphacaine)

>  <Synonyms> (179)
Alphacaine, Xylocaine, lignocaine

>  <Target> (179)
Histamine Receptor

>  <Form> (179)
Free Base

>  <CAS> (179)
137-58-6

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

$$$$
Sodium salicylate.cdx
csChFnd80/05212113292D

 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
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M  END
>  <Mol_ID> (180)
1036

>  <Formula> (180)
C7H6NaO3

>  <MolWeight> (180)
161.11051

>  <Cat> (180)
S3137

>  <Name> (180)
Sodium salicylate

>  <Synonyms> (180)
N/A 

>  <Target> (180)
NF-¦ÊB

>  <Form> (180)
sodium salt

>  <CAS> (180)
54-21-7

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

$$$$
TPCA-1.cdx
csChFnd80/05212113292D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  2  0  0  0  0
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  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (181)
1039

>  <Formula> (181)
C12H10FN3O2S

>  <MolWeight> (181)
279.2901032

>  <Cat> (181)
S2824

>  <Name> (181)
TPCA-1

>  <Synonyms> (181)
N/A 

>  <Target> (181)
IKK

>  <Form> (181)
Free Base

>  <CAS> (181)
507475-17-4

>  <URL> (181)
http://www.selleckchem.com/products/tpca-1.html

$$$$
AZD 6482.cdx
csChFnd80/05212113292D

 30 33  0  0  0  0  0  0  0  0999 V2000
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  2  7  2  0  0  0  0
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  1  9  1  0  0  0  0
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 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  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
 18 22  1  0  0  0  0
 13 19  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 21 30  1  0  0  0  0
 11 19  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (182)
1062

>  <Formula> (182)
C22H24N4O4

>  <MolWeight> (182)
408.45036

>  <Cat> (182)
S1462

>  <Name> (182)
AZD6482

>  <Synonyms> (182)
N/A 

>  <Target> (182)
PI3K

>  <Form> (182)
Free Base

>  <CAS> (182)
1173900-33-8

>  <URL> (182)
http://www.selleckchem.com/products/azd6482.html

$$$$
Tideglusib.cdx
csChFnd80/05212113292D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.0229    0.3903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (183)
1068

>  <Formula> (183)
C19H14N2O2S

>  <MolWeight> (183)
334.39166

>  <Cat> (183)
S2823

>  <Name> (183)
Tideglusib

>  <Synonyms> (183)
N/A 

>  <Target> (183)
GSK-3

>  <Form> (183)
Free Base

>  <CAS> (183)
865854-05-3 

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

$$$$
Ascorbic acid.cdx
csChFnd80/05212113292D

 12 12  0  0  0  0  0  0  0  0999 V2000
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    4.6870    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4641    0.3903    0.0000 O   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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    0.0000    3.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 10  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (184)
1070

>  <Formula> (184)
C6H8O6

>  <MolWeight> (184)
176.12412

>  <Cat> (184)
S3114

>  <Name> (184)
Vitamin C (Ascorbic acid)

>  <Synonyms> (184)
N/A 

>  <Target> (184)
Vitamin

>  <Form> (184)
Free Base

>  <CAS> (184)
50-81-7

>  <URL> (184)
http://www.selleckchem.com/products/vitamin-c-ascorbic-acid.html

$$$$
StemRegenin 1.cdx
csChFnd80/05212113292D

 31 35  0  0  0  0  0  0  0  0999 V2000
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1227633-49-9

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http://www.selleckchem.com/products/stemRegenin-1.html

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978-62-1

>  <URL> (186)
http://www.selleckchem.com/products/imd-0354.html

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Free Base

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211555-04-3

>  <URL> (187)
http://www.selleckchem.com/products/whi-p154.html

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66575-29-9

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M  END
>  <Mol_ID> (189)
1108

>  <Formula> (189)
C23H28O6

>  <MolWeight> (189)
400.46482

>  <Cat> (189)
S3600

>  <Name> (189)
Schisandrin B

>  <Synonyms> (189)
N/A

>  <Target> (189)
Others

>  <Form> (189)
Free Base

>  <CAS> (189)
61281-37-6

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

$$$$
IKK-16.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (190)
1121

>  <Formula> (190)
C28H29N5OS

>  <MolWeight> (190)
483.62776

>  <Cat> (190)
S2882

>  <Name> (190)
IKK-16

>  <Synonyms> (190)
N/A

>  <Target> (190)
IKK

>  <Form> (190)
Free Base

>  <CAS> (190)
873225-46-8

>  <URL> (190)
http://www.selleckchem.com/products/ikk-16.html

$$$$
Betulinic acid.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (191)
1123

>  <Formula> (191)
C30H48O3

>  <MolWeight> (191)
456.70032

>  <Cat> (191)
S3603

>  <Name> (191)
Betulinic acid

>  <Target> (191)
N/A

>  <Form> (191)
Free Base

>  <CAS> (191)
472-15-1

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

$$$$
Triptolide.cdx
csChFnd80/05212113292D

 27 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (192)
1124

>  <Formula> (192)
C20H24O6

>  <MolWeight> (192)
360.40096

>  <Cat> (192)
S3604

>  <Name> (192)
Triptolide

>  <Synonyms> (192)
N/A

>  <Target> (192)
NF-¦ÊB

>  <Form> (192)
Free Base

>  <CAS> (192)
38748-32-2

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

$$$$
Pirfenidone.cdx
csChFnd80/05212113292D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (193)
1126

>  <Formula> (193)
C12H11NO

>  <MolWeight> (193)
185.22184

>  <Cat> (193)
S2907

>  <Name> (193)
Pirfenidone

>  <Synonyms> (193)
N/A

>  <Target> (193)
TGF-beta/Smad

>  <Form> (193)
Free Base

>  <CAS> (193)
53179-13-8

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

$$$$
Tempol.cdx
csChFnd80/05212113292D

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Tempol (4-Hydroxy-TEMPO)

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N/A

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Immunology & Inflammation related

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Free Base

>  <CAS> (194)
2226-96-2

>  <URL> (194)
http://www.selleckchem.com/products/tempol-4-hydroxy-tempo.html

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>  <Target> (195)
S6 Kinase

>  <Form> (195)
Free Base

>  <CAS> (195)
501437-28-1

>  <URL> (195)
http://www.selleckchem.com/products/bi-d1870.html

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>  <Formula> (196)
C17H18N6

>  <MolWeight> (196)
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S-Ruxolitinib

>  <Synonyms> (196)
N/A

>  <Target> (196)
JAK

>  <Form> (196)
Free Base

>  <CAS> (196)
941685-37-6

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

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>  <Formula> (197)
C26H26N4O3

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Go 6983

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N/A

>  <Target> (197)
PKC

>  <Form> (197)
Free Base

>  <CAS> (197)
133053-19-7

>  <URL> (197)
http://www.selleckchem.com/products/go-6983.html

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55778-02-4

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M  END
>  <Mol_ID> (199)
1166

>  <Formula> (199)
C24H21N3OS

>  <MolWeight> (199)
399.50804

>  <Cat> (199)
S2928

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TAK 715

>  <Synonyms> (199)
N/A 

>  <Target> (199)
p38 MAPK

>  <Form> (199)
Free Base

>  <CAS> (199)
303162-79-0

>  <URL> (199)
http://www.selleckchem.com/products/tak-715.html

$$$$
TDZD-8.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (200)
1167

>  <Formula> (200)
C10H10N2O2S

>  <MolWeight> (200)
222.2636

>  <Cat> (200)
S2926

>  <Name> (200)
TDZD-8

>  <Synonyms> (200)
N/A

>  <Target> (200)
GSK-3

>  <Form> (200)
Free Base

>  <CAS> (200)
327036-89-5 

>  <URL> (200)
http://www.selleckchem.com/products/tdzd-8.html

$$$$
H-89.cdx
csChFnd80/05212113292D

 29 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (201)
1172

>  <Formula> (201)
C20H22BrCl2N3O2S

>  <MolWeight> (201)
519.28258

>  <Cat> (201)
S1582

>  <Name> (201)
H 89 2HCl

>  <Synonyms> (201)
N/A

>  <Target> (201)
S6 Kinase

>  <Form> (201)
Dihydrochloride

>  <CAS> (201)
130964-39-5

>  <URL> (201)
http://www.selleckchem.com/products/H-89-dihydrochloride.html

$$$$
Bexarotene.cdx
csChFnd80/05212113292D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (202)
1211

>  <Formula> (202)
C24H28O2

>  <MolWeight> (202)
348.47792

>  <Cat> (202)
S2098

>  <Name> (202)
Bexarotene

>  <Synonyms> (202)
N/A

>  <Target> (202)
Retinoid Receptor

>  <Form> (202)
Free Base

>  <CAS> (202)
153559-49-0

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

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/05212113292D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (203)
1240

>  <Formula> (203)
C18H14N4O5S

>  <MolWeight> (203)
398.39256

>  <Cat> (203)
S1576

>  <Name> (203)
Sulfasalazine (Azulfidine)

>  <Synonyms> (203)
Azulfidine, Salazopyrin, Sulphasalazine

>  <Target> (203)
COX,NF-¦ÊB

>  <Form> (203)
Free Base

>  <CAS> (203)
599-79-1

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

$$$$
BAY 11-7082.cdx
csChFnd80/05212113292D

 14 14  0  0  0  0  0  0  0  0999 V2000
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19542-67-7

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N/A

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p53

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HBr

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63208-82-2

>  <URL> (205)
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AMPK

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>  <CAS> (206)
2627-69-2

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

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Allylthiourea

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N/A

>  <Target> (207)
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Free Base

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109-57-9

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

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545380-34-5

>  <URL> (208)
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csChFnd80/05212113292D

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Nifuroxazide

>  <Synonyms> (210)
N/A

>  <Target> (210)
STAT

>  <Form> (210)
Free Base

>  <CAS> (210)
965-52-6

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

$$$$
Sasapyrine.cdx
csChFnd80/05212113292D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (211)
1372

>  <Formula> (211)
C14H10O5

>  <MolWeight> (211)
258.2262

>  <Cat> (211)
S4188

>  <Name> (211)
Sasapyrine

>  <Synonyms> (211)
N/A

>  <Target> (211)
COX

>  <Form> (211)
Free Base

>  <CAS> (211)
552-94-3

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

$$$$
Halcinonide.cdx
csChFnd80/05212113292D

 33 37  0  0  0  0  0  0  0  0999 V2000
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 10 24  1  6  0  0  0
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 14 28  1  1  0  0  0
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M  END
>  <Mol_ID> (212)
1408

>  <Formula> (212)
C24H32ClFO5

>  <MolWeight> (212)
454.9592832

>  <Cat> (212)
S4098

>  <Name> (212)
Halcinonide

>  <Synonyms> (212)
N/A

>  <Target> (212)
Immunology & Inflammation related

>  <Form> (212)
Free Base

>  <CAS> (212)
3093-35-4

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

$$$$
Cysteamine HCl.cdx
csChFnd80/05212113292D

  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
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  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> (213)
1429

>  <Formula> (213)
C2H8ClNS

>  <MolWeight> (213)
113.60962

>  <Cat> (213)
S4206

>  <Name> (213)
Cysteamine HCl

>  <Synonyms> (213)
N/A

>  <Target> (213)
Others

>  <Form> (213)
Hydrochloride

>  <CAS> (213)
156-57-0

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

$$$$
Oxaprozin.cdx
csChFnd80/05212113292D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 10 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (214)
1440

>  <Formula> (214)
C18H15NO3

>  <MolWeight> (214)
293.3166

>  <Cat> (214)
S4230

>  <Name> (214)
Oxaprozin

>  <Synonyms> (214)
N/A

>  <Target> (214)
COX

>  <Form> (214)
Free Base

>  <CAS> (214)
21256-18-8

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

$$$$
Daidzin.cdx
csChFnd80/05212113292D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (215)
1459

>  <Formula> (215)
C21H20O9

>  <MolWeight> (215)
416.3781

>  <Cat> (215)
S2289

>  <Name> (215)
Daidzin

>  <Synonyms> (215)
N/A

>  <Target> (215)
Others

>  <Form> (215)
Free Base

>  <CAS> (215)
552-66-9

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

$$$$
untitled.cdx
csChFnd80/05212113292D

 23 26  0  0  0  0  0  0  0  0999 V2000
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C13H16N6O4

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Triciribine

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N/A

>  <Target> (216)
Akt

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Free Base

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35943-35-2

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

$$$$
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64984-31-2

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$$$$
(S)-(+)-FLURBIPROFEN.cdx
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COX

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51543-39-6

>  <URL> (218)
http://www.selleckchem.com/products/Flurbiprofen(Ansaid).html

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TTNPB.cdx
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TTNPB

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Retinoid Receptor

>  <Form> (219)
Free Base

>  <CAS> (219)
71441-28-6

>  <URL> (219)
http://www.selleckchem.com/products/ttnpb-arotinoid-acid.html

$$$$
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>  <Formula> (220)
C44H69NO12

>  <MolWeight> (220)
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>  <Cat> (220)
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>  <Name> (220)
Tacrolimus (FK506)

>  <Synonyms> (220)
FR900506

>  <Target> (220)
mTOR

>  <Form> (220)
Free Base

>  <CAS> (220)
104987-11-3

>  <URL> (220)
http://www.selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
R-Ruxolitinib.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (221)
1536

>  <Formula> (221)
C17H18N6

>  <MolWeight> (221)
306.36502

>  <Cat> (221)
S1378

>  <Name> (221)
Ruxolitinib (INCB018424)

>  <Synonyms> (221)
N/A

>  <Target> (221)
JAK

>  <Form> (221)
Free Base

>  <CAS> (221)
941678-49-5

>  <URL> (221)
http://www.selleckchem.com/products/INCB18424.html

$$$$
Temsirolimus.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (222)
1537

>  <Formula> (222)
C56H87NO16

>  <MolWeight> (222)
1030.28708

>  <Cat> (222)
S1044

>  <Name> (222)
Temsirolimus (CCI-779, NSC 683864)

>  <Synonyms> (222)
N/A

>  <Target> (222)
mTOR

>  <Form> (222)
Free Base

>  <CAS> (222)
162635-04-3

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

$$$$
S1263.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (223)
1561

>  <Formula> (223)
C22H18Cl2N8

>  <MolWeight> (223)
465.33792

>  <Cat> (223)
S1263

>  <Name> (223)
CHIR-99021 (CT99021)

>  <Synonyms> (223)
N/A

>  <Target> (223)
GSK-3

>  <Form> (223)
Free Base

>  <CAS> (223)
252917-06-9

>  <URL> (223)
http://www.selleckchem.com/products/CHIR-99021.html

$$$$
S4612 Dapson.cdx
csChFnd80/05212113292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.5931    1.4001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6867    2.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949    0.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3871    0.0000 N   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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  2  6  2  0  0  0  0
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  3  9  1  0  0  0  0
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M  END
>  <Mol_ID> (224)
1642

>  <Formula> (224)
C12H12N2O2S

>  <MolWeight> (224)
248.30088

>  <Cat> (224)
S4612

>  <Name> (224)
Dapson

>  <Synonyms> (224)
Dapsone, 4,4¡ä-Diaminodiphenyl sulfone, 4,4¡ä-Sulfonyldianiline, 4-Aminophenyl sulfone, Bis sulfone, 

>  <Target> (224)
Antifection

>  <Form> (224)
Free Base

>  <CAS> (224)
80-08-0

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

$$$$
S4603 Gallic acid.cdx
csChFnd80/05212113292D

 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
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    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
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  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> (225)
1645

>  <Formula> (225)
C7H6O5

>  <MolWeight> (225)
170.11954

>  <Cat> (225)
S4603

>  <Name> (225)
Gallic acid

>  <Synonyms> (225)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (225)
ROS

>  <Form> (225)
Free Base

>  <CAS> (225)
149-91-7

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

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/05212113292D

 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> (226)
1689

>  <Formula> (226)
C14H23ClN2O

>  <MolWeight> (226)
270.79822

>  <Cat> (226)
S4667

>  <Name> (226)
Lidocaine hydrochloride

>  <Synonyms> (226)
	Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (226)
Others

>  <Form> (226)
hydrochloride

>  <CAS> (226)
73-78-9

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

$$$$
S4711 Esculetin.cdx
csChFnd80/05212113292D

 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> (227)
1702

>  <Formula> (227)
C9H6O4

>  <MolWeight> (227)
178.14154

>  <Cat> (227)
S4711

>  <Name> (227)
Esculetin

>  <Synonyms> (227)
Cichorigenin|Aesculetin

>  <Target> (227)
Others

>  <Form> (227)
Free Base

>  <CAS> (227)
305-01-1

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

$$$$
S4747 Jervine.cdx
csChFnd80/05212113292D

 36 41  0  0  0  0  0  0  0  0999 V2000
    8.8342    5.3534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4492    5.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1465    5.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2584    6.6295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4670    4.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6608    4.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8888    6.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5254    6.8993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2855    7.6307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1950    6.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6527    2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2623    3.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.7131    7.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4942    9.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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 13 17  1  0  0  0  0
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 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  1  0  0  0
 17 22  1  0  0  0  0
 17 36  1  6  0  0  0
 19 23  1  1  0  0  0
 19 20  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 25  2  0  0  0  0
 25 28  1  0  0  0  0
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 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
M  END
>  <Mol_ID> (228)
1726

>  <Formula> (228)
C27H39NO3

>  <MolWeight> (228)
425.60346

>  <Cat> (228)
S4747

>  <Name> (228)
Jervine

>  <Synonyms> (228)
11-Ketocyclopamine

>  <Target> (228)
Hedgehog/Smoothened

>  <Form> (228)
Free Base

>  <CAS> (228)
469-59-0

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

$$$$
S4746 (20S)-Protopanaxadiol.cdx
csChFnd80/05212113292D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (229)
1727

>  <Formula> (229)
C30H52O3

>  <MolWeight> (229)
460.73208

>  <Cat> (229)
S4746

>  <Name> (229)
(20S)-Protopanaxadiol

>  <Synonyms> (229)
20-Epiprotopanaxadiol

>  <Target> (229)
Others

>  <Form> (229)
Free Base

>  <CAS> (229)
30636-90-9

>  <URL> (229)
http://www.selleckchem.com/products/20s-protopanaxadiol.html

$$$$
S4743 Wogonin.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (230)
1733

>  <Formula> (230)
C16H12O5

>  <MolWeight> (230)
284.26348

>  <Cat> (230)
S4743

>  <Name> (230)
Wogonin

>  <Synonyms> (230)
Vogonin

>  <Target> (230)
CDK

>  <Form> (230)
Free Base

>  <CAS> (230)
632-85-9

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

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (231)
1748

>  <Formula> (231)
C37H42Cl2N2O6

>  <MolWeight> (231)
681.64518

>  <Cat> (231)
S3609

>  <Name> (231)
Berbamine (dihydrochloride)

>  <Synonyms> (231)
N/A

>  <Target> (231)
NF-¦ÊB,bcr/abl

>  <Form> (231)
dihydrochloride

>  <CAS> (231)
6078-17-7

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

$$$$
S3616 Asiaticoside.cdx
csChFnd80/05212113292D

 70 77  0  0  0  0  0  0  0  0999 V2000
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 16  9  1  1  0  0  0
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 17 23  1  0  0  0  0
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 21 26  1  0  0  0  0
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 23 29  1  0  0  0  0
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 27 32  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 36  1  1  0  0  0
 30 34  1  0  0  0  0
 31 37  1  0  0  0  0
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 45 48  1  0  0  0  0
 46 49  1  0  0  0  0
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 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
 55 54  1  1  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  6  0  0  0
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 58 61  1  0  0  0  0
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 52 70  1  0  0  0  0
M  END
>  <Mol_ID> (232)
1763

>  <Formula> (232)
C48H78O19

>  <MolWeight> (232)
959.12152

>  <Cat> (232)
S3616

>  <Name> (232)
Asiaticoside

>  <Synonyms> (232)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (232)
Others

>  <Form> (232)
free base

>  <CAS> (232)
16830-15-2

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

$$$$
S3630 Methyl Vanillate.cdx
csChFnd80/05212113292D

 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> (233)
1772

>  <Formula> (233)
C9H10O4

>  <MolWeight> (233)
182.1733

>  <Cat> (233)
S3630

>  <Name> (233)
Methyl Vanillate

>  <Synonyms> (233)
N/A

>  <Target> (233)
Wnt/¦Â-Catenin

>  <Form> (233)
free base

>  <CAS> (233)
3943-74-6

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

$$$$
S3661 2-Methoxy-1,4-naphthoquinone.cdx
csChFnd80/05212113292D

 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> (234)
1788

>  <Formula> (234)
C11H8O3

>  <MolWeight> (234)
188.17942

>  <Cat> (234)
S3661

>  <Name> (234)
2-Methoxy-1,4-naphthoquinone

>  <Synonyms> (234)
N/A

>  <Target> (234)
PKC

>  <Form> (234)
free base

>  <CAS> (234)
2348-82-5

>  <URL> (234)
http://www.selleckchem.com/products/2-methoxy-1-4-naphthoquinone.html

$$$$
S3665 Trolox.cdx
csChFnd80/05212113292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6386    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    2.1069    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2164    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444    2.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3464    1.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208    3.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (235)
1794

>  <Formula> (235)
C14H18O4

>  <MolWeight> (235)
250.29032

>  <Cat> (235)
S3665

>  <Name> (235)
Trolox

>  <Synonyms> (235)
N/A

>  <Target> (235)
Vitamin

>  <Form> (235)
free base

>  <CAS> (235)
53188-07-1

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

$$$$
S3648 Amlexanox.cdx
csChFnd80/05212113292D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2876    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0814    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    4.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7418    2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9513    2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9518    0.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1578    2.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9513    4.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    4.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1209    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
  3  8  2  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
  9 13  1  0  0  0  0
  9 11  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  2  0  0  0  0
 14 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (236)
1815

>  <Formula> (236)
C16H14N2O4

>  <MolWeight> (236)
298.29336

>  <Cat> (236)
S3648

>  <Name> (236)
Amlexanox

>  <Synonyms> (236)
AA-673, CHX-3673

>  <Target> (236)
TBK1,IKK-¦Å

>  <Form> (236)
free base

>  <CAS> (236)
68302-57-8

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

$$$$
S3745 Balsalazide disodium.cdx
csChFnd80/05212113292D

 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
    6.0638    4.2752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    4.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    6.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4922    4.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6974    4.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    6.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    7.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1500    6.3570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    8.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3566    7.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5727    6.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7840    7.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7840    8.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9977    6.3502    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1752   11.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752   11.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   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
  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
  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 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (237)
1840

>  <Formula> (237)
C17H17N3Na2O8

>  <MolWeight> (237)
437.31172

>  <Cat> (237)
S3745

>  <Name> (237)
Balsalazide disodium

>  <Synonyms> (237)
N/A

>  <Target> (237)
Immunology & Inflammation related

>  <Form> (237)
disodium salt dihydrate

>  <CAS> (237)
150399-21-6

>  <URL> (237)
http://www.selleckchem.com/products/balsalazide-disodium.html

$$$$
S3694 Glucosamine (hydrochloride).cdx
csChFnd80/05212113292D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4290    3.5017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4035    2.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6220    4.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.3999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1910    1.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    3.4870    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    2.0754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6127    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    4.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    1.3754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7747    2.2587    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  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 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (238)
1852

>  <Formula> (238)
C6H14ClNO5

>  <MolWeight> (238)
215.63206

>  <Cat> (238)
S3694

>  <Name> (238)
Glucosamine hydrochloride

>  <Synonyms> (238)
2-Amino-2-deoxy-glucose HCl, Chitosamine HCl

>  <Target> (238)
Others

>  <Form> (238)
hydrochloride

>  <CAS> (238)
66-84-2

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

$$$$
Rotenone.cdx
csChFnd80/05212113292D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    7.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6830    9.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0762    9.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9232   10.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  5 30  1  6  0  0  0
  4 31  1  6  0  0  0
M  END
>  <Mol_ID> (239)
1861

>  <Formula> (239)
C23H22O6

>  <MolWeight> (239)
394.41718

>  <Cat> (239)
S2348

>  <Name> (239)
Rotenone (Barbasco)

>  <Synonyms> (239)
Barbasco, Dactinol, Paraderil, Rotenon, Rotocide

>  <Target> (239)
Antifection

>  <Form> (239)
free base

>  <CAS> (239)
83-79-4

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

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/05212113292D

 38 41  0  0  0  0  0  0  0  0999 V2000
    7.3740    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539    2.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3740    4.9040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7061    3.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539    1.4205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7061    5.3285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1362    5.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450    6.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    2.8115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9278    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152    0.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1660    6.6489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7077    1.4029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4993    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5334    6.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2581    7.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    2.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4411    5.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    1.4205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8087    6.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2448    7.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7281    5.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3252    8.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7438    9.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8302   10.8281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8675   11.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8811   11.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7810    9.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976    2.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539    4.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    2.0985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 35  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 36  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 37  1  6  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  1  0  0  0  0
  7 10  1  1  0  0  0
  8 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 13 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 38  1  1  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (240)
1875

>  <Formula> (240)
C26H45NO6S

>  <MolWeight> (240)
499.7036

>  <Cat> (240)
S3654

>  <Name> (240)
Tauroursodeoxycholic Acid

>  <Synonyms> (240)
N/A

>  <Target> (240)
Others

>  <Form> (240)
free base

>  <CAS> (240)
14605-22-2

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

$$$$
S3940 3'-Hydroxypterostilbene.cdx
csChFnd80/05212113292D

 20 21  0  0  0  0  0  0  0  0999 V2000
    9.6900    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900    7.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    4.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1149    7.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900    8.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (241)
1878

>  <Formula> (241)
C16H16O4

>  <MolWeight> (241)
272.29584

>  <Cat> (241)
S3940

>  <Name> (241)
3'-Hydroxypterostilbene

>  <Synonyms> (241)
3'-HPT

>  <Target> (241)
Others

>  <Form> (241)
free base

>  <CAS> (241)
475231-21-1

>  <URL> (241)
http://www.selleckchem.com/products/3-hydroxypterostilbene.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/05212113292D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (242)
1879

>  <Formula> (242)
C15H12O4

>  <MolWeight> (242)
256.25338

>  <Cat> (242)
S3941

>  <Name> (242)
Pinocembrin

>  <Synonyms> (242)
Pinocembrin

>  <Target> (242)
Antifection

>  <Form> (242)
free base

>  <CAS> (242)
480-39-7

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

$$$$
S3981 Sinapinic Acid.cdx
csChFnd80/05212113292D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2131    4.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    4.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    4.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    0.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    4.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4487    4.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    6.2982    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
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (243)
1881

>  <Formula> (243)
C11H12O5

>  <MolWeight> (243)
224.20998

>  <Cat> (243)
S3981

>  <Name> (243)
Sinapinic Acid

>  <Synonyms> (243)
Sinapic acid

>  <Target> (243)
Others

>  <Form> (243)
free base

>  <CAS> (243)
530-59-6

>  <URL> (243)
http://www.selleckchem.com/products/sinapinic-acid.html

$$$$
S3839 1-Deoxynojirimycin.cdx
csChFnd80/05212113292D

 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> (244)
1888

>  <Formula> (244)
C6H13NO4

>  <MolWeight> (244)
163.17172

>  <Cat> (244)
S3839

>  <Name> (244)
1-Deoxynojirimycin

>  <Synonyms> (244)
duvoglustat, moranolin

>  <Target> (244)
¦Á-glucosidase

>  <Form> (244)
free base

>  <CAS> (244)
19130-96-2

>  <URL> (244)
http://www.selleckchem.com/products/1-deoxynojirimycin.html

$$$$
S3819 Decursinol angelate.cdx
csChFnd80/05212113292D

 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> (245)
1892

>  <Formula> (245)
C19H20O5

>  <MolWeight> (245)
328.3591

>  <Cat> (245)
S3819

>  <Name> (245)
Decursinol angelate

>  <Synonyms> (245)
N/A

>  <Target> (245)
PKC

>  <Form> (245)
free base

>  <CAS> (245)
130848-06-5

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

$$$$
S3824 Quercitrin.cdx
csChFnd80/05212113292D

 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> (246)
1896

>  <Formula> (246)
C21H20O11

>  <MolWeight> (246)
448.3769

>  <Cat> (246)
S3824

>  <Name> (246)
Quercitrin

>  <Synonyms> (246)
3-rhamnosyl quercetin, Sophoretin, Meletin, Xanthaurine

>  <Target> (246)
Others

>  <Form> (246)
free base

>  <CAS> (246)
522-12-3

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

$$$$
S3833 Amentoflavone.cdx
csChFnd80/05212113292D

 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> (247)
1902

>  <Formula> (247)
C30H18O10

>  <MolWeight> (247)
538.45792

>  <Cat> (247)
S3833

>  <Name> (247)
Amentoflavone

>  <Synonyms> (247)
Didemethyl Ginkgetin

>  <Target> (247)
Others

>  <Form> (247)
free base

>  <CAS> (247)
1617-53-4

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

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/05212113292D

 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> (248)
1909

>  <Formula> (248)
C21H20O12

>  <MolWeight> (248)
464.3763

>  <Cat> (248)
S3842

>  <Name> (248)
Isoquercitrin

>  <Synonyms> (248)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (248)
Wnt/¦Â-catenin

>  <Form> (248)
free base

>  <CAS> (248)
482-35-9

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

$$$$
S3771 Stachydrine.cdx
csChFnd80/05212113292D

 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> (249)
1915

>  <Formula> (249)
C7H13NO2

>  <MolWeight> (249)
143.18362

>  <Cat> (249)
S3771

>  <Name> (249)
Stachydrine

>  <Synonyms> (249)
	Proline betaine, L-stachydrine, Methyl hygrate betaine

>  <Target> (249)
Others

>  <Form> (249)
inner salt

>  <CAS> (249)
471-87-4

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

$$$$
S3773 Tyrosol.cdx
csChFnd80/05212113292D

 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> (250)
1916

>  <Formula> (250)
C8H10O2

>  <MolWeight> (250)
138.1638

>  <Cat> (250)
S3773

>  <Name> (250)
Tyrosol

>  <Synonyms> (250)
4-Hydroxyphenylethanol, 4-Hydroxyphenethyl alcohol, 2-(4-Hydroxyphenyl)ethanol

>  <Target> (250)
Others

>  <Form> (250)
free base

>  <CAS> (250)
501-94-0

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

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/05212113292D

 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> (251)
1922

>  <Formula> (251)
C19H24ClNO4

>  <MolWeight> (251)
365.85116

>  <Cat> (251)
S3758

>  <Name> (251)
Sinomenine hydrochloride

>  <Synonyms> (251)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (251)
Immunology & Inflammation

>  <Form> (251)
hydrochloride

>  <CAS> (251)
6080-33-7

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

$$$$
S3760 Stachydrine hydrochloride.cdx
csChFnd80/05212113292D

 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> (252)
1923

>  <Formula> (252)
C7H14ClNO2

>  <MolWeight> (252)
179.64456

>  <Cat> (252)
S3760

>  <Name> (252)
Stachydrine hydrochloride

>  <Synonyms> (252)
N/A

>  <Target> (252)
Others

>  <Form> (252)
chloride

>  <CAS> (252)
4136-37-2

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

$$$$
S3783 Echinacoside.cdx
csChFnd80/05212113292D

 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
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M  END
>  <Mol_ID> (253)
1927

>  <Formula> (253)
C35H46O20

>  <MolWeight> (253)
786.72774

>  <Cat> (253)
S3783

>  <Name> (253)
Echinacoside

>  <Synonyms> (253)
N/A

>  <Target> (253)
Others

>  <Form> (253)
free base

>  <CAS> (253)
82854-37-3

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

$$$$
S3786 Glabridin.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (254)
1929

>  <Formula> (254)
C20H20O4

>  <MolWeight> (254)
324.3704

>  <Cat> (254)
S3786

>  <Name> (254)
Glabridin

>  <Synonyms> (254)
Q-100692, KB-289522, LS-176045

>  <Target> (254)
PPAR¦Ã,¦Á1¦Â2¦Ã2,¦Á1¦Â3¦Ã2,¦Á1¦Â2,¦Á1¦Â1¦Ã2

>  <Form> (254)
free base

>  <CAS> (254)
59870-68-7

>  <URL> (254)
http://www.selleckchem.com/products/glabridin.html

$$$$
S3787 Picroside I.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (255)
1930

>  <Formula> (255)
C24H28O11

>  <MolWeight> (255)
492.47252

>  <Cat> (255)
S3787

>  <Name> (255)
Picroside I

>  <Synonyms> (255)
6'-Cinnamoylcatalpol

>  <Target> (255)
Antifection

>  <Form> (255)
free base

>  <CAS> (255)
27409-30-9

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

$$$$
S3930 Liquiritin.cdx
csChFnd80/05212113292D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (256)
1936

>  <Formula> (256)
C21H22O9

>  <MolWeight> (256)
418.39398

>  <Cat> (256)
S3930

>  <Name> (256)
Liquiritin

>  <Synonyms> (256)
Liquiritoside, Liquiritigenin-4'-O-glucoside

>  <Target> (256)
Others

>  <Form> (256)
free base

>  <CAS> (256)
551-15-5

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

$$$$
S3932 Astilbin.cdx
csChFnd80/05212113292D

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 28 31  1  6  0  0  0
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M  END
>  <Mol_ID> (257)
1937

>  <Formula> (257)
C21H22O11

>  <MolWeight> (257)
450.39278

>  <Cat> (257)
S3932

>  <Name> (257)
Astilbin

>  <Synonyms> (257)
Isoastilbin, Neoastilbin, Neoisoastilbin, Taxifolin 3-O-rhamnoside, Taxifolin 3-rhamnoside

>  <Target> (257)
Immunology & Inflammation related

>  <Form> (257)
free base

>  <CAS> (257)
29838-67-3

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

$$$$
S3837 Echinocystic acid.cdx
csChFnd80/05212113292D

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 29 30  1  1  0  0  0
M  END
>  <Mol_ID> (258)
1942

>  <Formula> (258)
C30H48O4

>  <MolWeight> (258)
472.69972

>  <Cat> (258)
S3837

>  <Name> (258)
Echinocystic acid

>  <Synonyms> (258)
N/A

>  <Target> (258)
Immunology & Inflammation

>  <Form> (258)
free base

>  <CAS> (258)
510-30-5

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

$$$$
S3811 Ginsenoside Re.cdx
csChFnd80/05212113292D

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  2 72  1  1  0  0  0
M  END
>  <Mol_ID> (259)
1952

>  <Formula> (259)
C48H82O18

>  <MolWeight> (259)
947.15388

>  <Cat> (259)
S3811

>  <Name> (259)
Ginsenoside Re

>  <Synonyms> (259)
 Panaxoside Re, Sanchinoside Re, Chikusetsusaponin Ivc

>  <Target> (259)
Others

>  <Form> (259)
free base

>  <CAS> (259)
52286-59-6

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

$$$$
S3888 3,4`,5-Trimethoxy-trans-stilbene.cdx
csChFnd80/05212113292D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    4.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    2.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    4.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    4.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    4.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    4.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7074    7.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9027    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9195    6.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    7.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3323    6.3086    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
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  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
 11 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (260)
1957

>  <Formula> (260)
C17H18O3

>  <MolWeight> (260)
270.32302

>  <Cat> (260)
S3888

>  <Name> (260)
3,4',5-Trimethoxy-trans-stilbene

>  <Synonyms> (260)
MR-3

>  <Target> (260)
Others

>  <Form> (260)
free base

>  <CAS> (260)
22255-22-7

>  <URL> (260)
http://www.selleckchem.com/products/3-4-5-trimethoxy-trans-stilbene.html

$$$$
S3883 Protopine.cdx
csChFnd80/05212113292D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.5804    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    3.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    1.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    3.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7969    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945    5.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    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
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  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
 12 13  1  0  0  0  0
 13  1  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  2  0  0  0  0
 17 12  1  0  0  0  0
 16 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 17  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 13 25  2  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <Mol_ID> (261)
1967

>  <Formula> (261)
C20H19NO5

>  <MolWeight> (261)
353.36856

>  <Cat> (261)
S3883

>  <Name> (261)
Protopine

>  <Synonyms> (261)
Corydinine, Fumarine, Biflorine, Macleyine

>  <Target> (261)
Calcium channel/Histamine Receptor

>  <Form> (261)
free base

>  <CAS> (261)
130-86-9

>  <URL> (261)
http://www.selleckchem.com/products/protopine.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/05212113292D

 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> (262)
1972

>  <Formula> (262)
C24H26O6

>  <MolWeight> (262)
410.45964

>  <Cat> (262)
S3804

>  <Name> (262)
Alpha-Mangostin

>  <Synonyms> (262)
N/A

>  <Target> (262)
Others

>  <Form> (262)
free base

>  <CAS> (262)
1551491

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

$$$$
S3808 Mangiferin.cdx
csChFnd80/05212113292D

 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> (263)
1974

>  <Formula> (263)
C19H18O11

>  <MolWeight> (263)
422.33962

>  <Cat> (263)
S3808

>  <Name> (263)
Mangiferin

>  <Synonyms> (263)
Alpizarin, Chinomin, Hedysarid

>  <Target> (263)
Others

>  <Form> (263)
free base

>  <CAS> (263)
4773-96-0

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

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/05212113292D

 58 65  0  0  0  0  0  0  0  0999 V2000
    9.6984    9.2105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4740    8.5036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9007    8.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4602    9.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984   10.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    7.0593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2549    9.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480    9.2364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9007    7.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090   11.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7465    6.3343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2584    6.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158    8.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480   10.6287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4779    8.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6659    7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7465    4.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0509    7.0503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1859    5.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9584    5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4140   11.1992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9684   12.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3011    9.9945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9715    4.2274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8384    6.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6264   11.8992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7011    9.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9756    2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2132    4.9492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6317    7.0470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9079   12.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7459   13.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2364   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2474    2.0903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4215    4.2517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    6.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6298    8.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9085   13.8162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5399   14.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4317    2.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2474    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6339    4.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    4.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    9.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0266   14.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6441    2.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0507    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    6.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1841   15.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1448   15.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8692   13.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9732    7.6164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    5.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   12.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2132    6.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 55  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 56  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  1  0  0  0
 15 23  1  0  0  0  0
 24 17  1  1  0  0  0
 18 25  1  1  0  0  0
 21 26  1  0  0  0  0
 21 23  1  0  0  0  0
 21 57  1  6  0  0  0
 23 27  1  1  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 30 25  1  1  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  1  0  0  0
 35 42  1  1  0  0  0
 35 40  1  0  0  0  0
 36 43  1  0  0  0  0
 36 44  1  6  0  0  0
 37 45  1  0  0  0  0
 38 46  1  1  0  0  0
 38 39  1  0  0  0  0
 40 47  1  6  0  0  0
 41 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 50  1  1  0  0  0
 45 49  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 46 53  1  0  0  0  0
 49 54  1  6  0  0  0
 29 58  1  6  0  0  0
M  END
>  <Mol_ID> (264)
1980

>  <Formula> (264)
C41H68O14

>  <MolWeight> (264)
784.97022

>  <Cat> (264)
S3901

>  <Name> (264)
Astragaloside IV

>  <Synonyms> (264)
AST-IV, AS-IV

>  <Target> (264)
Others

>  <Form> (264)
free base

>  <CAS> (264)
84687-43-4

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

$$$$
S3790 Methyl gallate.cdx
csChFnd80/05212113292D

 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> (265)
1984

>  <Formula> (265)
C8H8O5

>  <MolWeight> (265)
184.14612

>  <Cat> (265)
S3790

>  <Name> (265)
Methyl gallate

>  <Synonyms> (265)
Methylgallate, Gallic acid methyl ester, Gallicin

>  <Target> (265)
Immunology & Inflammation related

>  <Form> (265)
free base

>  <CAS> (265)
99-24-1

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

$$$$
S3931 Ginsenoside Rd.cdx
csChFnd80/05212113292D

 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
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   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> (266)
1993

>  <Formula> (266)
C48H82O18

>  <MolWeight> (266)
947.15388

>  <Cat> (266)
S3931

>  <Name> (266)
Ginsenoside Rd

>  <Synonyms> (266)
Panaxoside Rd, Sanchinoside Rd

>  <Target> (266)
Others

>  <Form> (266)
free base

>  <CAS> (266)
52705-93-8

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

$$$$
S3765 Picroside II.cdx
csChFnd80/05212113292D

 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
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1994

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Picroside II

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6-Vanilloylcatalpol, Vanilloyl catalpol

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Immunology & Inflammation related

>  <Form> (267)
free base

>  <CAS> (267)
39012-20-9

>  <URL> (267)
http://www.selleckchem.com/products/picroside-ii.html

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TGF-beta/Smad

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Free Base

>  <CAS> (268)
700874-71-1 

>  <URL> (268)
http://www.selleckchem.com/products/ly2109761.html

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>  <Mol_ID> (269)
2003

>  <Formula> (269)
C23H17FN6O

>  <MolWeight> (269)
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>  <Cat> (269)
S2788

>  <Name> (269)
Capmatinib (INCB28060)

>  <Synonyms> (269)
N/A

>  <Target> (269)
c-Met 

>  <Form> (269)
Free Base

>  <CAS> (269)
1029712-80-8

>  <URL> (269)
http://www.selleckchem.com/products/incb28060.html

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CXCR

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Octahydrochloride 

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155148-31-5

>  <URL> (270)
http://www.selleckchem.com/products/plerixafor-8hcl-db06809.html

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396129-53-6

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>  <Mol_ID> (272)
2008

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Torin 1

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N/A 

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mTOR

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Free Base

>  <CAS> (272)
1222998-36-8

>  <URL> (272)
http://www.selleckchem.com/products/torin-1.html

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TG 100713.cdx
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1118807-13-8

>  <URL> (274)
https://www.selleckchem.com/products/ky02111.html

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EPZ004777

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N/A

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Histone Methyltransferase

>  <Form> (275)
Free Base

>  <CAS> (275)
1338466-77-5

>  <URL> (275)
https://www.selleckchem.com/products/epz004777.html

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C16H19N5

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281.35556

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PP1

>  <Synonyms> (276)
N/A

>  <Target> (276)
Src

>  <Form> (276)
Free Base

>  <CAS> (276)
172889-26-8

>  <URL> (276)
http://www.selleckchem.com/products/pp1.html

$$$$
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>  <Formula> (277)
C23H27N5

>  <MolWeight> (277)
373.49398

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S7092

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SANT-1

>  <Synonyms> (277)
N/A

>  <Target> (277)
Smoothened

>  <Form> (277)
Free Base

>  <CAS> (277)
304909-07-7

>  <URL> (277)
http://www.selleckchem.com/products/sant-1.html

$$$$
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csChFnd80/05212113292D

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2048

>  <Formula> (278)
C16H14N4O2S

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>  <Cat> (278)
S7195

>  <Name> (278)
RKI-1447

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N/A

>  <Target> (278)
ROCK

>  <Form> (278)
Free Base

>  <CAS> (278)
1342278-01-6

>  <URL> (278)
http://www.selleckchem.com/products/rki-1447.html

$$$$
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csChFnd80/05212113292D

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Guaiacol

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o-methoxyphenol, 2-hydroxyanisole, O-methylcatechol

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Others

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free base

>  <CAS> (279)
32994

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

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M  END
>  <Mol_ID> (280)
2061

>  <Formula> (280)
C42H72O14

>  <MolWeight> (280)
801.01268

>  <Cat> (280)
S3923

>  <Name> (280)
Ginsenoside Rg1

>  <Synonyms> (280)
Ginsenoside A2, Panaxoside A, Panaxoside Rg1, Sanchinoside C1, Sanchinoside Rg1

>  <Target> (280)
Others

>  <Form> (280)
free base

>  <CAS> (280)
22427-39-0

>  <URL> (280)
http://www.selleckchem.com/products/ginsenoside-rg1.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (281)
2062

>  <Formula> (281)
C54H92O23

>  <MolWeight> (281)
1109.29448

>  <Cat> (281)
S3924

>  <Name> (281)
Ginsenoside Rb1

>  <Synonyms> (281)
Gypenoside ¢ó

>  <Target> (281)
Others

>  <Form> (281)
free base

>  <CAS> (281)
41753-43-9

>  <URL> (281)
http://www.selleckchem.com/products/ginsenoside-rb1.html

$$$$
S3868 Harmine.cdx
csChFnd80/05212113292D

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.3186    2.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    3.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    0.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355    2.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1867    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  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
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  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
M  END
>  <Mol_ID> (282)
2069

>  <Formula> (282)
C13H12N2O

>  <MolWeight> (282)
212.24718

>  <Cat> (282)
S3868

>  <Name> (282)
Harmine

>  <Synonyms> (282)
telepathine

>  <Target> (282)
PPAR¦Ã,MAO-A

>  <Form> (282)
free base

>  <CAS> (282)
442-51-3

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

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/05212113292D

 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> (283)
2070

>  <Formula> (283)
C8H8O4

>  <MolWeight> (283)
168.14672

>  <Cat> (283)
S3869

>  <Name> (283)
Methyl protocatechuate

>  <Synonyms> (283)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester

>  <Target> (283)
Others

>  <Form> (283)
free base

>  <CAS> (283)
2150-43-8

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

$$$$
S3855 Ethyl ferulate.cdx
csChFnd80/05212113292D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6314    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    0.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    4.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4348    4.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    6.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    4.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571    4.2509    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  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (284)
2076

>  <Formula> (284)
C12H14O4

>  <MolWeight> (284)
222.23716

>  <Cat> (284)
S3855

>  <Name> (284)
Ethyl ferulate

>  <Synonyms> (284)
Ferulic acid ethyl ester, Ethyl 4'-hydroxy-3'-methoxycinnamate

>  <Target> (284)
Others

>  <Form> (284)
free base

>  <CAS> (284)
4046-02-0

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

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/05212113292D

 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> (285)
2091

>  <Formula> (285)
C20H30O3

>  <MolWeight> (285)
318.4504

>  <Cat> (285)
S3905

>  <Name> (285)
Iso-Steviol

>  <Synonyms> (285)
N/A

>  <Target> (285)
Others

>  <Form> (285)
free base

>  <CAS> (285)
27975-19-5

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

$$$$
S4809 3-Indolepropionic acid.cdx
csChFnd80/05212113292D

 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> (286)
2100

>  <Formula> (286)
C11H11NO2

>  <MolWeight> (286)
189.21054

>  <Cat> (286)
S4809

>  <Name> (286)
3-Indolepropionic acid

>  <Synonyms> (286)
 indole-3-propionic acid, Indolepropionic acid

>  <Target> (286)
Others

>  <Form> (286)
free base

>  <CAS> (286)
830-96-6

>  <URL> (286)
http://www.selleckchem.com/products/3-indolepropionic-acid.html

$$$$
S4785 Nicotinamide N-oxide.cdx
csChFnd80/05212113292D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4179    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    3.4874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    5.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    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  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (287)
2107

>  <Formula> (287)
C6H6N2O2

>  <MolWeight> (287)
138.12404

>  <Cat> (287)
S4785

>  <Name> (287)
Nicotinamide N-oxide

>  <Synonyms> (287)
Nicotinamide 1-oxide, 1-oxynicotinamide, 1-Oxy-nicotinamide

>  <Target> (287)
Others

>  <Form> (287)
free base

>  <CAS> (287)
1986-81-8

>  <URL> (287)
http://www.selleckchem.com/products/nicotinamide-n-oxide.html

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/05212113292D

 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> (288)
2110

>  <Formula> (288)
C10H12O2

>  <MolWeight> (288)
164.20108

>  <Cat> (288)
S4771

>  <Name> (288)
¦Â-thujaplicin

>  <Synonyms> (288)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (288)
Others

>  <Form> (288)
free base

>  <CAS> (288)
499-44-5

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

$$$$
S4763 4-Hydroxychalcone.cdx
csChFnd80/05212113292D

 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
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M  END
>  <Mol_ID> (289)
2128

>  <Formula> (289)
C15H12O2

>  <MolWeight> (289)
224.25458

>  <Cat> (289)
S4763

>  <Name> (289)
4-Hydroxychalcone

>  <Synonyms> (289)
P-Cinnamoylphenol

>  <Target> (289)
Others

>  <Form> (289)
free base

>  <CAS> (289)
20426-12-4

>  <URL> (289)
http://www.selleckchem.com/products/4-hydroxychalcone.html

$$$$
S3951 Tannic acid.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (290)
2136

>  <Formula> (290)
C76H52O46

>  <MolWeight> (290)
1701.19848

>  <Cat> (290)
S3951

>  <Name> (290)
Tannic acid

>  <Synonyms> (290)
Gallotannic acid

>  <Target> (290)
CXCR4 

>  <Form> (290)
free base

>  <CAS> (290)
1401-55-4

>  <URL> (290)
http://www.selleckchem.com/products/tannic-acid.html

$$$$
S3996 Thioctic acid.cdx
csChFnd80/05212113292D

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    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> (291)
2158

>  <Formula> (291)
C8H14O2S2

>  <MolWeight> (291)
206.32556

>  <Cat> (291)
S3996

>  <Name> (291)
Thioctic acid

>  <Synonyms> (291)
DL-¦Á-Lipoic Acid

>  <Target> (291)
Others

>  <Form> (291)
free base

>  <CAS> (291)
1077-28-7

>  <URL> (291)
http://www.selleckchem.com/products/thioctic-acid.html

$$$$
S3998 Lipoic acid.cdx
csChFnd80/05212113292D

 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> (292)
2160

>  <Formula> (292)
C8H14O2S2

>  <MolWeight> (292)
206.32556

>  <Cat> (292)
S3998

>  <Name> (292)
(+)-¦Á-Lipoic acid

>  <Synonyms> (292)
(R)-(+)-¦Á-Lipoic acid, ¦Á-Lipoic acid, Alpha-Lipoic acid

>  <Target> (292)
Others

>  <Form> (292)
free base

>  <CAS> (292)
1200-22-2

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

$$$$
S4990 TBHQ.cdx
csChFnd80/05212113292D

 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> (293)
2181

>  <Formula> (293)
C10H14O2

>  <MolWeight> (293)
166.21696

>  <Cat> (293)
S4990

>  <Name> (293)
TBHQ

>  <Synonyms> (293)
Tert-butylhydroquinone

>  <Target> (293)
Nrf2

>  <Form> (293)
free base

>  <CAS> (293)
1948-33-0

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

$$$$
S4863 4-Hydroxyphenylacetic acid.cdx
csChFnd80/05212113292D

 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> (294)
2203

>  <Formula> (294)
C8H8O3

>  <MolWeight> (294)
152.14732

>  <Cat> (294)
S4863

>  <Name> (294)
4-Hydroxyphenylacetic acid

>  <Synonyms> (294)
p-Hydroxyphenylacetic acid, parahydroxy phenylacetate

>  <Target> (294)
Others

>  <Form> (294)
free base

>  <CAS> (294)
156-38-7

>  <URL> (294)
http://selleckchem.com/products/4-hydroxyphenylacetic-acid.html

$$$$
S4953 Usnic acid.cdx
csChFnd80/05212113292D

 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> (295)
2213

>  <Formula> (295)
C18H16O7

>  <MolWeight> (295)
344.31544

>  <Cat> (295)
S4953

>  <Name> (295)
Usnic acid

>  <Synonyms> (295)
Usniacin

>  <Target> (295)
Others

>  <Form> (295)
free base

>  <CAS> (295)
125-46-2

>  <URL> (295)
http://selleckchem.com/products/usnic-acid.html

$$$$
S4884 Trans-Zeatin.cdx
csChFnd80/05212113292D

 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> (296)
2231

>  <Formula> (296)
C10H13N5O

>  <MolWeight> (296)
219.24312

>  <Cat> (296)
S4884

>  <Name> (296)
Trans-Zeatin

>  <Synonyms> (296)
(E)-Zeatin

>  <Target> (296)
Others

>  <CAS> (296)
1637-39-4

>  <URL> (296)
http://selleckchem.com/products/trans-zeatin.html

$$$$
S4937 4'-Hydroxychalcone.cdx
csChFnd80/05212113292D

 17 18  0  0  0  0  0  0  0  0999 V2000
    7.2689    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2689    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5114    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4818    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7280    2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7100    3.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9281    4.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    3.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 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> (297)
2263

>  <Formula> (297)
C15H12O2

>  <MolWeight> (297)
224.25458

>  <Cat> (297)
S4937

>  <Name> (297)
4'-Hydroxychalcone

>  <Synonyms> (297)
P-Cinnamoylphenol

>  <Target> (297)
Others

>  <Form> (297)
free base

>  <CAS> (297)
2657-25-2

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

$$$$
Sodium valproate.cdx
csChFnd80/05212113292D

 11 10  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
    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
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 Na  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
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (298)
2268

>  <Formula> (298)
C8H15NaO2

>  <MolWeight> (298)
166.19327

>  <Cat> (298)
S1168

>  <Name> (298)
Valproic acid sodium salt (Sodium valproate)

>  <Synonyms> (298)
N/A 

>  <Target> (298)
GABA Receptor, HDAC

>  <CAS> (298)
1069-66-5, 99-66-1 (FREE BASE)

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

$$$$
S3785 Notoginsenoside R1.cdx
csChFnd80/05212113292D

 68 74  0  0  0  0  0  0  0  0999 V2000
    6.9238    8.9622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0285    9.6191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6762    9.6479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.8666   10.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0475   11.0288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3238    9.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285    8.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    8.9905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6762   11.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334    6.8383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3713   11.4669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8666   11.7715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2000   10.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2762    9.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2954   12.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6475   12.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0192    4.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1905   16.9907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1525   18.1717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0000   16.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6477   11.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191    3.4667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4285    1.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    1.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4953   18.1717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6000   16.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4572   19.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2856   10.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6191    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0954   18.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6191    3.5811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4285    5.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7999    4.3526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    8.2670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0285   12.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4953    6.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7430   12.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5191    4.6792    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  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 64  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 65  1  1  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
 11 18  1  6  0  0  0
 11 15  1  0  0  0  0
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 41 50  1  6  0  0  0
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 61 63  1  6  0  0  0
 19 67  1  6  0  0  0
 48 68  1  6  0  0  0
M  END
>  <Mol_ID> (299)
2271

>  <Formula> (299)
C47H80O18

>  <MolWeight> (299)
933.1273

>  <Cat> (299)
S3785

>  <Name> (299)
Notoginsenoside R1

>  <Synonyms> (299)
Sanchinoside R1

>  <Target> (299)
Others

>  <Form> (299)
free base

>  <CAS> (299)
80418-24-2

>  <URL> (299)
http://selleckchem.com/products/notoginsenoside-r1.html

$$$$
S3952 3,4-Dihydroxybenzaldehyde.cdx
csChFnd80/05212113292D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6376    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    4.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    3.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    5.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654    3.5118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760    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  2  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (300)
2272

>  <Formula> (300)
C7H6O3

>  <MolWeight> (300)
138.12074

>  <Cat> (300)
S3952

>  <Name> (300)
3,4-Dihydroxybenzaldehyde

>  <Synonyms> (300)
protocatechuic aldehyde

>  <Target> (300)
Others

>  <Form> (300)
free base

>  <CAS> (300)
139-85-5

>  <URL> (300)
http://selleckchem.com/products/3-4-dihydroxybenzaldehyde.html

$$$$
S3969 Veratric acid.cdx
csChFnd80/05212113292D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4262    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    4.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    0.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    2.7991    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
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
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 10 12  2  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (301)
2274

>  <Formula> (301)
C9H10O4

>  <MolWeight> (301)
182.1733

>  <Cat> (301)
S3969

>  <Name> (301)
Veratric acid

>  <Synonyms> (301)
3,4-Dimethoxybenzoic acid

>  <Target> (301)
Immunology & Inflammation related

>  <Form> (301)
free base

>  <CAS> (301)
34152

>  <URL> (301)
http://selleckchem.com/products/veratric-acid.html

$$$$
Isotretinoin.cdx
csChFnd80/05212113292D

 22 22  0  0  0  0  0  0  0  0999 V2000
   12.1461    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1457    2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9294    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7080    2.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9376    0.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    2.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0578    2.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    2.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6361    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    3.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    3.8751    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
  5  1  2  0  0  0  0
  4  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
  3 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (302)
2281

>  <Formula> (302)
C20H28O2

>  <MolWeight> (302)
300.43512

>  <Cat> (302)
S1379

>  <Name> (302)
Isotretinoin 

>  <Synonyms> (302)
13-cis retinoic acid

>  <Target> (302)
hydroxylase

>  <Form> (302)
free base

>  <CAS> (302)
4759-48-2

>  <URL> (302)
http://www.selleckchem.com/products/Isotretinoin.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/05212113292D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.5054    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5054    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    2.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    6.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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C21H18O12

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Scutellarin

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Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (303)
Others

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free base

>  <CAS> (303)
27740-01-8

>  <URL> (303)
http://www.selleckchem.com/products/scutellarin.html

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S7448.cdx
csChFnd80/05212113292D

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2291

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C5H6ClNO5RRu

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296.62784

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S7448

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CORM-3

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N/A

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Immunology & Inflammation related

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Complex

>  <CAS> (304)
475473-26-8

>  <URL> (304)
http://www.selleckchem.com/products/corm-3.html

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untitled.cdx
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2297

>  <Formula> (305)
C21H46NO4P

>  <MolWeight> (305)
407.568001

>  <Cat> (305)
S3056

>  <Name> (305)
Miltefosine (Hexadecylphosphocholine)

>  <Synonyms> (305)
N/A

>  <Target> (305)
Akt

>  <Form> (305)
Free Base

>  <CAS> (305)
58066-85-6

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

$$$$
NU7026.cdx
csChFnd80/05212113292D

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2302

>  <Formula> (306)
C17H15NO3

>  <MolWeight> (306)
281.3059

>  <Cat> (306)
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NU7026

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N/A

>  <Target> (306)
DNA-PK

>  <Form> (306)
Free Base

>  <CAS> (306)
154447-35-5

>  <URL> (306)
http://www.selleckchem.com/products/nu7026.html

$$$$
Vinpocetine.cdx
csChFnd80/05212113292D

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2311

>  <Formula> (307)
C22H26N2O2

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>  <Name> (307)
Vinpocetine (Cavinton)

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N/A

>  <Target> (307)
Sodium Channel

>  <Form> (307)
Free Base

>  <CAS> (307)
42971-09-5

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

$$$$
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csChFnd80/05212113292D

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Wnt/beta-catenin

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Free Base

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1127442-82-3

>  <URL> (312)
http://www.selleckchem.com/products/iwr-1-endo.html

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STATTIC.cdx
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2355

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Stattic

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N/A

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STAT

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Free Base

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19983-44-9

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

$$$$
Butein.cdx
csChFnd80/05212113292D

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Butein

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N/A

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EGFR

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Free Base

>  <CAS> (314)
487-52-5

>  <URL> (314)
https://www.selleckchem.com/products/butein.html

$$$$
(-)-Blebbistatin.cdx
csChFnd80/05212113292D

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2369

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C18H16N2O2

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>  <Name> (315)
(-)-Blebbistatin

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N/A

>  <Target> (315)
ATPase

>  <Form> (315)
Free Base

>  <CAS> (315)
856925-71-8

>  <URL> (315)
https://www.selleckchem.com/products/blebbistatin.html

$$$$
GDC-0349.cdx
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>  <Mol_ID> (316)
2370

>  <Formula> (316)
C24H32N6O3

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>  <Cat> (316)
S8040

>  <Name> (316)
GDC-0349

>  <Synonyms> (316)
RG7603

>  <Target> (316)
mTOR

>  <Form> (316)
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>  <CAS> (316)
1207360-89-1

>  <URL> (316)
https://www.selleckchem.com/products/gdc-0349.html

$$$$
Embelin.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (317)
2372

>  <Formula> (317)
C17H26O4

>  <MolWeight> (317)
294.38594

>  <Cat> (317)
S7025

>  <Name> (317)
Embelin

>  <Synonyms> (317)
Embelic Acid

>  <Target> (317)
IAP

>  <Form> (317)
Free Base

>  <CAS> (317)
550-24-3

>  <URL> (317)
https://www.selleckchem.com/products/embelin.html

$$$$
untitled.cdx
csChFnd80/05212113292D

 31 35  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 30 25  1  0  0  0  0
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M  END
>  <Mol_ID> (318)
2376

>  <Formula> (318)
C21H16N6O2S2

>  <MolWeight> (318)
448.52074

>  <Cat> (318)
S1118

>  <Name> (318)
XL147 analogue

>  <Synonyms> (318)
SAR245408

>  <Target> (318)
PI3K 

>  <Form> (318)
Free Base

>  <CAS> (318)
956958-53-5

>  <URL> (318)
http://www.selleckchem.com/products/XL147.html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/05212113292D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (319)
2380

>  <Formula> (319)
C16H15BrClN5O4S

>  <MolWeight> (319)
488.7434

>  <Cat> (319)
S1205

>  <Name> (319)
PIK-75 

>  <Synonyms> (319)
N/A

>  <Target> (319)
PI3K, DNA-PK

>  <Form> (319)
Hydrochloride

>  <CAS> (319)
372196-77-5

>  <URL> (319)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
S1037.cdx
csChFnd80/05212113292D

 31 31  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (320)
2385

>  <Formula> (320)
C25H52NO4P

>  <MolWeight> (320)
461.658441

>  <Cat> (320)
S1037

>  <Name> (320)
Perifosine (KRX-0401)

>  <Synonyms> (320)
NSC639966

>  <Target> (320)
Akt

>  <Form> (320)
Free Base

>  <CAS> (320)
157716-52-4

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

$$$$
Ellagic acid.cdx
csChFnd80/05212113292D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (321)
2392

>  <Formula> (321)
C14H6O8

>  <MolWeight> (321)
302.19264

>  <Cat> (321)
S1327

>  <Name> (321)
Ellagic acid

>  <Synonyms> (321)
N/A

>  <Target> (321)
Topoisomerases

>  <Form> (321)
Free Base

>  <CAS> (321)
476-66-4

>  <URL> (321)
http://www.selleckchem.com/products/Ellagic-acid.html

$$$$
Ketoconazole.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (322)
2396

>  <Formula> (322)
C26H28Cl2N4O4

>  <MolWeight> (322)
531.43092

>  <Cat> (322)
S1353

>  <Name> (322)
Ketoconazole

>  <Synonyms> (322)
Nizoral, Extina, Xolegel, Kuric

>  <Target> (322)
P450

>  <Form> (322)
Free Base

>  <CAS> (322)
65277-42-1

>  <URL> (322)
http://www.selleckchem.com/products/Ketoconazole.html

$$$$
bms-707035.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (323)
2397

>  <Formula> (323)
C18H11N3O2S

>  <MolWeight> (323)
333.36384

>  <Cat> (323)
S1360

>  <Name> (323)
GSK1059615

>  <Synonyms> (323)
N/A

>  <Target> (323)
PI3K, mTOR

>  <Form> (323)
Free Base

>  <CAS> (323)
958852-01-2

>  <URL> (323)
http://www.selleckchem.com/products/GSK1059615.html

$$$$
S3003 Dinoprostone.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (324)
2401

>  <Formula> (324)
C20H32O5

>  <MolWeight> (324)
352.46508

>  <Cat> (324)
S3003

>  <Name> (324)
Dinoprostone

>  <Form> (324)
free base

>  <CAS> (324)
363-24-6

$$$$
LY2228820.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (325)
2405

>  <Formula> (325)
C26H37FN6O6S2

>  <MolWeight> (325)
612.7369832

>  <Cat> (325)
S1494

>  <Name> (325)
LY2228820

>  <Synonyms> (325)
N/A

>  <Target> (325)
p38 MAPK

>  <Form> (325)
Dimesylate

>  <CAS> (325)
862507-23-1

>  <URL> (325)
http://www.selleckchem.com/products/LY2228820.html

$$$$
Sodium butyrate.cdx
csChFnd80/05212113292D

  7  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (326)
2426

>  <Formula> (326)
C4H7NaO2

>  <MolWeight> (326)
110.08695

>  <Cat> (326)
S1999

>  <Name> (326)
Sodium butyrate

>  <Synonyms> (326)
Butyric acid sodium salt

>  <Target> (326)
HDAC

>  <Form> (326)
Sodium Salt

>  <CAS> (326)
156-54-7

>  <URL> (326)
http://www.selleckchem.com/products/Sodium-butyrate.html

$$$$
Itraconazole.cdx
csChFnd80/05212113292D

 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
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   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
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   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
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   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
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    5.4045    3.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    2.3376    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000    3.3676    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0287    7.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 17 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 21 25  2  0  0  0  0
 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> (327)
2438

>  <Formula> (327)
C35H38Cl2N8O4

>  <MolWeight> (327)
705.63342

>  <Cat> (327)
S2476

>  <Name> (327)
Itraconazole (Sporanox)

>  <Synonyms> (327)
Sporanox

>  <Target> (327)
P450 (e.g. CYP17)

>  <Form> (327)
Free Base

>  <CAS> (327)
84625-61-6

>  <URL> (327)
http://www.selleckchem.com/products/Itraconazole(Sporanox).html

$$$$
Nxy-059.cdx
csChFnd80/05212113292D

 23 21  0  0  0  0  0  0  0  0999 V2000
    4.8413    4.1976    0.0000 C   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
    6.0538    2.0976    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
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 S   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
    2.4207    4.1951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538    6.2927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6869    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.1720    3.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7769    0.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5434    3.9093    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.1435    3.9093    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
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  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  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
  7 16  2  0  0  0  0
  7 17  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  2  0  0  0  0
M  END
>  <Mol_ID> (328)
2444

>  <Formula> (328)
C11H13NNa2O7S2

>  <MolWeight> (328)
381.33296

>  <Cat> (328)
S6002

>  <Name> (328)
NXY-059 (Disufenton sodium)

>  <Synonyms> (328)
Cerovive, Disufenton Sodium

>  <Target> (328)
Others

>  <Form> (328)
Disodium salt

>  <CAS> (328)
168021-79-2

>  <URL> (328)
http://www.selleckchem.com/products/NXY-059.html

$$$$
PK-1587.cdx
csChFnd80/05212113292D

 45 50  0  0  0  0  0  0  0  0999 V2000
    3.6331    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1075    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7364    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 18  7  1  0  0  0  0
  4 19  1  0  0  0  0
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 26 29  2  0  0  0  0
 28 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 28  1  0  0  0  0
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 42 36  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
>  <Mol_ID> (329)
2451

>  <Formula> (329)
C32H41N9O4

>  <MolWeight> (329)
615.72584

>  <Cat> (329)
S2628

>  <Name> (329)
PF-05212384 (PKI-587)

>  <Synonyms> (329)
N/A 

>  <Target> (329)
mTOR, PI3K

>  <Form> (329)
Free Base

>  <CAS> (329)
1197160-78-3

>  <URL> (329)
http://www.selleckchem.com/products/pki587.html

$$$$
3.cdx
csChFnd80/05212113292D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (330)
2452

>  <Formula> (330)
C26H24F4N6O

>  <MolWeight> (330)
512.5019728

>  <Cat> (330)
S2157

>  <Name> (330)
Taladegib (LY2940680)

>  <Synonyms> (330)
N/A

>  <Target> (330)
Hedgehog, Smoothened

>  <Form> (330)
Free Base

>  <CAS> (330)
1258861-20-9

>  <URL> (330)
http://www.selleckchem.com/products/ly2940680.html

$$$$
NU-7441(KU-57788).cdx
csChFnd80/05212113292D

 30 35  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> (331)
2455

>  <Formula> (331)
C25H19NO3S

>  <MolWeight> (331)
413.48826

>  <Cat> (331)
S2638

>  <Name> (331)
NU7441(KU-57788)

>  <Synonyms> (331)
N/A 

>  <Target> (331)
DNA-PK, PI3K

>  <Form> (331)
Free Base

>  <CAS> (331)
503468-95-9 

>  <URL> (331)
http://www.selleckchem.com/products/nu7441.html

$$$$
Trazodone hydrochloride.cdx
csChFnd80/05212113292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (332)
2462

>  <Formula> (332)
C19H23Cl2N5O

>  <MolWeight> (332)
408.32482

>  <Cat> (332)
S2582

>  <Name> (332)
Trazodone hydrochloride (Desyrel)

>  <Synonyms> (332)
N/A 

>  <Target> (332)
5-HT Receptor

>  <Form> (332)
Hydrochloride

>  <CAS> (332)
25332-39-2 

>  <URL> (332)
http://www.selleckchem.com/products/trazodone-hydrochloride-desyrel.html

$$$$
Disodium Cromoglycate.cdx
csChFnd80/05212113292D

 36 37  0  0  0  0  0  0  0  0999 V2000
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   12.1117    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (333)
2463

>  <Formula> (333)
C23H14Na2O11

>  <MolWeight> (333)
512.3302

>  <Cat> (333)
S1911

>  <Name> (333)
Disodium Cromoglycate

>  <Synonyms> (333)
Gynazole

>  <Target> (333)
Calcium Channel

>  <Form> (333)
Disodium Salt

>  <CAS> (333)
15826-37-6

>  <URL> (333)
http://www.selleckchem.com/products/disodium-Cromoglycate.html

$$$$
Wnt-C59 (C59).cdx
csChFnd80/05212113292D

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>  <Mol_ID> (334)
2476

>  <Formula> (334)
C25H21N3O

>  <MolWeight> (334)
379.45374

>  <Cat> (334)
S7037

>  <Name> (334)
Wnt-C59 (C59)

>  <Synonyms> (334)
N/A

>  <Target> (334)
Wnt/beta-catenin

>  <Form> (334)
Free Base

>  <CAS> (334)
1243243-89-1

>  <URL> (334)
http://www.selleckchem.com/products/wnt-c59-c59.html

$$$$
Nefopam HCl.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (335)
2479

>  <Formula> (335)
C17H20ClNO

>  <MolWeight> (335)
289.7998

>  <Cat> (335)
S4180

>  <Name> (335)
Nefopam HCl

>  <Synonyms> (335)
N/A

>  <Target> (335)
Others

>  <Form> (335)
Hydrochloride

>  <CAS> (335)
23327-57-3

>  <URL> (335)
http://www.selleckchem.com/products/nefopam-hcl.html

$$$$
PF-4989216.cdx
csChFnd80/05212113292D

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2509

>  <Formula> (336)
C18H13FN6OS

>  <MolWeight> (336)
380.3988232

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S7675

>  <Name> (336)
PF-4989216

>  <Synonyms> (336)
N/A

>  <Target> (336)
PI3K

>  <Form> (336)
Free Base

>  <CAS> (336)
1276553-09-3

>  <URL> (336)
http://www.selleckchem.com/products/pf-4989216.html

$$$$
AZD8186.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (337)
2510

>  <Formula> (337)
C24H25F2N3O4

>  <MolWeight> (337)
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>  <Cat> (337)
S7694

>  <Name> (337)
AZD8186

>  <Synonyms> (337)
N/A

>  <Target> (337)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (337)
Free Base

>  <CAS> (337)
1627494-13-6

>  <URL> (337)
http://www.selleckchem.com/products/azd8186.html

$$$$
Dibutyryl-cAMP.cdx
csChFnd80/05212113292D

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   12.3893   11.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5982   10.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8070   11.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  7  1  1  0  0  0
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 10 20  1  0  0  0  0
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 30 33  2  0  0  0  0
 31 32  1  0  0  0  0
M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (338)
2511

>  <Formula> (338)
C18H23N5NaO8P

>  <MolWeight> (338)
491.367451

>  <Cat> (338)
S7858

>  <Name> (338)
Dibutyryl-cAMP (Bucladesine)

>  <Synonyms> (338)
dbcAMP

>  <Target> (338)
PKA

>  <Form> (338)
sodium salt

>  <CAS> (338)
16980-89-5

>  <URL> (338)
http://www.selleckchem.com/products/dibutyryl-camp-bucladesine.html

$$$$
RTA 408.cdx
csChFnd80/05212113292D

 41 45  0  0  0  0  0  0  0  0999 V2000
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   13.2867    6.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
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 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
 24  3  1  0  0  0  0
  2 25  2  0  0  0  0
  1 26  1  0  0  0  0
 26 27  3  0  0  0  0
  5 28  1  1  0  0  0
  4 29  1  6  0  0  0
 13 30  2  0  0  0  0
  9 31  1  1  0  0  0
 11 32  1  6  0  0  0
 21 33  1  0  0  0  0
 34 21  1  0  0  0  0
 17 35  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
 37 39  1  0  0  0  0
 40 37  1  0  0  0  0
 36 41  2  0  0  0  0
M  END
>  <Mol_ID> (339)
2514

>  <Formula> (339)
C33H44F2N2O3

>  <MolWeight> (339)
554.7108664

>  <Cat> (339)
S7672

>  <Name> (339)
Omaveloxolone (RTA-408)

>  <Synonyms> (339)
N/A

>  <Target> (339)
NF-¦ÊB

>  <Form> (339)
Free Base

>  <CAS> (339)
1474034-05-3

>  <URL> (339)
http://www.selleckchem.com/products/omaveloxolone-rta-408.html

$$$$
8-Bromo-cAMP.cdx
csChFnd80/05212113292D

 24 27  0  0  0  0  0  0  0  0999 V2000
   11.7109    6.6719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7109    5.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    4.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2844    5.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2844    6.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    7.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9538    4.8390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1300    5.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1545    2.0539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8842    0.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401    3.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  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
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 11  1  0  0  0  0
 12 16  1  1  0  0  0
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 15 18  1  0  0  0  0
 13  7  1  1  0  0  0
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 20 17  1  0  0  0  0
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  8 24  1  0  0  0  0
 21 22  1  0  0  0  0
M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (340)
2515

>  <Formula> (340)
C10H10BrN5NaO6P

>  <MolWeight> (340)
430.083831

>  <Cat> (340)
S7857

>  <Name> (340)
8-Bromo-cAMP

>  <Synonyms> (340)
N/A

>  <Target> (340)
PKA

>  <Form> (340)
sodium salt

>  <CAS> (340)
76939-46-3

>  <URL> (340)
http://www.selleckchem.com/products/8-bromo-camp.html

$$$$
Smoothened agonist (SAG) HCl.cdx
csChFnd80/05212113292D

 35 38  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7028    3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9092    9.5828    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
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  6  1  1  0  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 22 27  1  0  0  0  0
 15 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 15  1  0  0  0  0
 30 33  1  1  0  0  0
 33 34  1  0  0  0  0
M  CFW  36 BOND_GSTEREO 5
M  END
>  <Mol_ID> (341)
2518

>  <Formula> (341)
C28H29Cl2N3OS

>  <MolWeight> (341)
526.52036

>  <Cat> (341)
S7779

>  <Name> (341)
Smoothened Agonist (SAG) HCl

>  <Synonyms> (341)
N/A

>  <Target> (341)
Hedgehog/Smoothened

>  <Form> (341)
Hydrochloride

>  <CAS> (341)
912545-86-9

>  <URL> (341)
http://www.selleckchem.com/products/smoothened-agonist-sag-hcl.html

$$$$
Oltipraz.cdx
csChFnd80/05212113292D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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64224-21-1

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

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JAK

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Free Base

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1226895-15-3

>  <URL> (343)
http://www.selleckchem.com/products/flll32.html

$$$$
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Sodium Tauroursodeoxycholate (TUDC)

>  <Synonyms> (344)
N/A

>  <Target> (344)
Antifection

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sodium salt

>  <CAS> (344)
35807-85-3

>  <URL> (344)
http://www.selleckchem.com/products/sodium-tauroursodeoxycholate-tudc.html

$$$$
GDC-0032 (RG-7604).cdx
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GDC-0032

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PI3K

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>  <URL> (345)
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$$$$
Isoxazole 9 (ISX-9).cdx
csChFnd80/05212113292D

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2531

>  <Formula> (346)
C11H10N2O2S

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>  <Cat> (346)
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>  <Name> (346)
Isoxazole 9 (ISX-9)

>  <Synonyms> (346)
N/A

>  <Target> (346)
Others

>  <Form> (346)
Free Base

>  <CAS> (346)
832115-62-5

>  <URL> (346)
http://www.selleckchem.com/products/isoxazole-9-isx-9.html

$$$$
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2536

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C27H41F2N5O

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PF-03084014 (PF-3084014)

>  <Synonyms> (347)
N/A

>  <Target> (347)
Gamma-secretase

>  <Form> (347)
Free Base

>  <CAS> (347)
1290543-63-3

>  <URL> (347)
http://www.selleckchem.com/products/pf-03084014-pf-3084014.html

$$$$

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2546

>  <Formula> (348)
C17H16N2O3

>  <MolWeight> (348)
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>  <Cat> (348)
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>  <Name> (348)
SU5402

>  <Synonyms> (348)
N/A

>  <Target> (348)
VEGFR

>  <Form> (348)
Free Base

>  <CAS> (348)
215543-92-3

>  <URL> (348)
http://www.selleckchem.com/products/su5402.html

$$$$
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P7C3

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N/A

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NAMPT

>  <Form> (349)
Free Base

>  <CAS> (349)
301353-96-8

>  <URL> (349)
http://www.selleckchem.com/products/p7c3.html

$$$$
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TIC10

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N/A

>  <Target> (350)
Akt

>  <Form> (350)
Free Base

>  <CAS> (350)
1616632-77-9

>  <URL> (350)
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N/A

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I¦ÊB/IKK

>  <Form> (354)
Free Base

>  <CAS> (354)
1609281-86-8

>  <URL> (354)
http://www.selleckchem.com/products/azd3264.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/05212113292D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    7.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    6.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144    6.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7512    7.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3186    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   10.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2554    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8227   10.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13  1  1  0  0  0  0
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 14 15  2  0  0  0  0
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 17 18  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (355)
2561

>  <Formula> (355)
C21H25ClN2O2

>  <MolWeight> (355)
372.8884

>  <Cat> (355)
S8483

>  <Name> (355)
CBL0137(CBL-0137)

>  <Synonyms> (355)
CBLC137, Curaxin 137

>  <Target> (355)
FACT,p53,NF-¦ÊB 

>  <Form> (355)
hydrochloride

>  <CAS> (355)
1197397-89-9

>  <URL> (355)
http://www.selleckchem.com/products/cbl0137-cbl-0137.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/05212113292D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.1078    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
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  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (356)
2567

>  <Formula> (356)
C8H16O2

>  <MolWeight> (356)
144.21144

>  <Cat> (356)
S3944

>  <Name> (356)
Valproic acid

>  <Synonyms> (356)
2-Propylvaleric Acid, Sodium valproate

>  <Target> (356)
HDAC1

>  <Form> (356)
free base

>  <CAS> (356)
99-66-1

>  <URL> (356)
http://www.selleckchem.com/products/valproic-acid.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/05212113292D

 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
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    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> (357)
2582

>  <Formula> (357)
C10H14O

>  <MolWeight> (357)
150.21756

>  <Cat> (357)
S3788

>  <Name> (357)
Carvacrol

>  <Synonyms> (357)
cymophenol

>  <Target> (357)
Others

>  <Form> (357)
free base

>  <CAS> (357)
499-75-2

>  <URL> (357)
http://www.selleckchem.com/products/carvacrol.html

$$$$
S3753 L-Leucine.cdx
csChFnd80/05212113292D

  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> (358)
2585

>  <Formula> (358)
C6H13NO2

>  <MolWeight> (358)
131.17292

>  <Cat> (358)
S3753

>  <Name> (358)
L-Leucine

>  <Synonyms> (358)
(S)-Leucine, Leu

>  <Target> (358)
Others

>  <Form> (358)
free base

>  <CAS> (358)
61-90-5

>  <URL> (358)
http://www.selleckchem.com/products/l-leucine.html

$$$$
S3871 Muscone.cdx
csChFnd80/05212113292D

 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
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    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
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  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
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  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (359)
2588

>  <Formula> (359)
C16H30O

>  <MolWeight> (359)
238.4088

>  <Cat> (359)
S3871

>  <Name> (359)
Muscone

>  <Synonyms> (359)
3-Methylcyclopentadecanone, Methylexaltone

>  <Target> (359)
Immunology & Inflammation

>  <Form> (359)
free base

>  <CAS> (359)
541-91-3

>  <URL> (359)
http://www.selleckchem.com/products/muscone.html

$$$$
Minocycline hydrochloride.cdx
csChFnd80/05212113292D

 36 38  0  0  0  0  0  0  0  0999 V2000
    7.2501    3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2501    2.1074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4778    4.1760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0757    4.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370    1.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4778    1.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452    0.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958    3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    5.5778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    3.4946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0321    0.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0048    3.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 28  2  0  0  0  0
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 27 30  2  0  0  0  0
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 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (360)
2605

>  <Formula> (360)
C23H28ClN3O7

>  <MolWeight> (360)
493.93732

>  <Cat> (360)
S4226

>  <Name> (360)
Minocycline HCl

>  <Synonyms> (360)
N/A

>  <Target> (360)
Antifectio

>  <Form> (360)
Hydrochloride

>  <CAS> (360)
13614-98-7

>  <URL> (360)
http://www.selleckchem.com/products/minocycline-hcl.html

$$$$
AZD1080.cdx
csChFnd80/05212113292D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    7.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (361)
2607

>  <Formula> (361)
C19H18N4O2

>  <MolWeight> (361)
334.37182

>  <Cat> (361)
S7145

>  <Name> (361)
AZD1080

>  <Synonyms> (361)
N/A

>  <Target> (361)
GSK-3

>  <Form> (361)
Free Base

>  <CAS> (361)
612487-72-6

>  <URL> (361)
http://www.selleckchem.com/products/azd1080.html

$$$$
SKI II (SphK-I2).cdx
csChFnd80/05212113292D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (362)
2614

>  <Formula> (362)
C15H11ClN2OS

>  <MolWeight> (362)
302.77864

>  <Cat> (362)
S7176

>  <Name> (362)
SKI II

>  <Synonyms> (362)
SphK-I2, Sphingosine Kinase Inhibitor 2

>  <Target> (362)
S1P Receptor

>  <Form> (362)
Free Base

>  <CAS> (362)
312636-16-1

>  <URL> (362)
http://www.selleckchem.com/products/ski-ii.html

$$$$
purmorphamine.cdx
csChFnd80/05212113292D

 39 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (363)
2617

>  <Formula> (363)
C31H32N6O2

>  <MolWeight> (363)
520.62478

>  <Cat> (363)
S3042

>  <Name> (363)
Purmorphamine

>  <Synonyms> (363)
N/A

>  <Target> (363)
Hedgehog/Smoothened

>  <Form> (363)
Free Base

>  <CAS> (363)
483367-10-8

>  <URL> (363)
http://www.selleckchem.com/products/purmorphamine.html

$$$$
brefeldin A.cdx
csChFnd80/05212113292D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (364)
2619

>  <Formula> (364)
C16H24O4

>  <MolWeight> (364)
280.35936

>  <Cat> (364)
S7046

>  <Name> (364)
Brefeldin A 

>  <Synonyms> (364)
BFA

>  <Target> (364)
ATPase

>  <Form> (364)
Free Base

>  <CAS> (364)
20350-15-6

>  <URL> (364)
http://www.selleckchem.com/products/brefeldin-a.html

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/05212113292D

 22 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (365)
2625

>  <Formula> (365)
C16H10BrN3O2

>  <MolWeight> (365)
356.1735

>  <Cat> (365)
S7198

>  <Name> (365)
BIO

>  <Synonyms> (365)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime

>  <Target> (365)
GSK-3

>  <Form> (365)
Free Base

>  <CAS> (365)
667463-62-9

>  <URL> (365)
http://www.selleckchem.com/products/bio.html

$$$$
OAC1.cdx
csChFnd80/05212113292D

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Others

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Free Base

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300586-90-7

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http://www.selleckchem.com/products/oac1.html

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RepSox (E-616452, SJN 2511).cdx
csChFnd80/05212113292D

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2629

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C17H13N5

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RepSox

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E-616452, SJN 2511

>  <Target> (367)
TGF-beta/Smad

>  <Form> (367)
Free Base

>  <CAS> (367)
446859-33-2

>  <URL> (367)
http://www.selleckchem.com/products/repsox.html

$$$$
AZD2858.cdx
csChFnd80/05212113292D

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C21H23N7O3S

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AZD2858

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N/A

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GSK-3

>  <Form> (368)
Free Base

>  <CAS> (368)
486424-20-8

>  <URL> (368)
http://www.selleckchem.com/products/azd2858.html

$$$$
ZM39923 HCl.cdx
csChFnd80/05212113292D

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C23H26ClNO

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>  <Name> (369)
ZM 39923 HCl

>  <Synonyms> (369)
N/A

>  <Target> (369)
JAK

>  <Form> (369)
HCl

>  <CAS> (369)
1021868-92-7

>  <URL> (369)
http://www.selleckchem.com/products/zm-39923-hcl.html

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/05212113292D

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PluriSIn #1 (NSC 14613)

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>  <Target> (370)
Dehydrogenase

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Free Base

>  <CAS> (370)
91396-88-2

>  <URL> (370)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (371)
2640

>  <Formula> (371)
C26H27N5O5S2

>  <MolWeight> (371)
553.65308

>  <Cat> (371)
S7207

>  <Name> (371)
Ro 31-8220 Mesylate

>  <Synonyms> (371)
Bisindolylmaleimide IX Mesylate

>  <Target> (371)
PKC

>  <Form> (371)
Mesylate

>  <CAS> (371)
138489-18-6

>  <URL> (371)
http://www.selleckchem.com/products/ro-31-8220-mesylate.html

$$$$
Bardoxolone Methyl.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (372)
2642

>  <Formula> (372)
C32H43NO4

>  <MolWeight> (372)
505.68812

>  <Cat> (372)
S8078

>  <Name> (372)
Bardoxolone Methyl

>  <Synonyms> (372)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester

>  <Target> (372)
I¦ÊB/IKK

>  <Form> (372)
Free Base

>  <CAS> (372)
218600-53-4

>  <URL> (372)
http://www.selleckchem.com/products/bardoxolone-methyl.html

$$$$
CZC24832.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (373)
2643

>  <Formula> (373)
C15H17FN6O2S

>  <MolWeight> (373)
364.3978832

>  <Cat> (373)
S7018

>  <Name> (373)
CZC24832

>  <Synonyms> (373)
N/A

>  <Target> (373)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (373)
Free Base

>  <CAS> (373)
1159824-67-5

>  <URL> (373)
http://www.selleckchem.com/products/czc24832.html

$$$$
ETP-46464.cdx
csChFnd80/05212113292D

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mTOR

>  <Form> (374)
Free Base

>  <CAS> (374)
1345675-02-6

>  <URL> (374)
http://www.selleckchem.com/products/etp-46464.html

$$$$
XL388.cdx
csChFnd80/05212113292D

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2648

>  <Formula> (375)
C23H22FN3O4S

>  <MolWeight> (375)
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>  <Cat> (375)
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>  <Name> (375)
XL388

>  <Synonyms> (375)
N/A

>  <Target> (375)
mTOR

>  <Form> (375)
Free Base

>  <CAS> (375)
1251156-08-7

>  <URL> (375)
http://www.selleckchem.com/products/xl388.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/05212113292D

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>  <Formula> (376)
C24H27Cl2N5O

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S7306

>  <Name> (376)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (376)
BML-275,Compound C

>  <Target> (376)
AMPK

>  <Form> (376)
Dihydrochloride

>  <CAS> (376)
1219168-18-9

>  <URL> (376)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
pimozide.cdx
csChFnd80/05212113292D

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C28H29F2N3O

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pimozide

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>  <Target> (377)
Others

>  <Form> (377)
Free Base

>  <CAS> (377)
2062-78-4

>  <URL> (377)
http://www.selleckchem.com/products/pimozide.html

$$$$
Thioridazine hydrochloride.cdx
csChFnd80/05212113292D

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C21H27ClN2S2

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Thioridazine hydrochloride

>  <Synonyms> (378)
Aldazine, Mellaril

>  <Target> (378)
Others

>  <Form> (378)
hydrochloride 

>  <CAS> (378)
130-61-0

>  <URL> (378)
http://selleckchem.com/products/thioridazine-hydrochloride.html

$$$$
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csChFnd80/05212113292D

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bms-345541

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N/A

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I¦ÊB/IKK

>  <Form> (379)
Free Base

>  <CAS> (379)
445430-58-0

>  <URL> (379)
http://www.selleckchem.com/products/bms-345541.html

$$$$
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csChFnd80/05212113292D

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C30H27N5O

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BMS-833923 (XL139)

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XL139

>  <Target> (380)
Hedgehog/Smoothened

>  <Form> (380)
Free Base

>  <CAS> (380)
1059734-66-5

>  <URL> (380)
http://www.selleckchem.com/products/bms-833923.html

$$$$
XL019.cdx
csChFnd80/05212113292D

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JAK

>  <Form> (381)
Free Base

>  <CAS> (381)
945755-56-6

>  <URL> (381)
http://www.selleckchem.com/products/xl019.html

$$$$
Pacritinib (SB1518).cdx
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JAK

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937272-79-2

>  <URL> (382)
http://www.selleckchem.com/products/pacritinib-sb1518.html

$$$$
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csChFnd80/05212113292D

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147591-46-6

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csChFnd80/05212113292D

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Caffeic acid phenethyl ester(CAPE)

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NF-¦ÊB

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104594-70-9

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1062368-62-0

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http://www.selleckchem.com/products/ldn-193189-HCl.html

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1062368-49-3

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http://www.selleckchem.com/products/iwp-2.html

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ERK

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865362-74-9

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http://www.selleckchem.com/products/fr180204.html

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Go6976.cdx
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PKC

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136194-77-9

>  <URL> (409)
http://www.selleckchem.com/products/go6976.html

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>  <Mol_ID> (412)
2873

>  <Formula> (412)
C22H20FN3O2

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N/A

>  <Target> (412)
GSK-3

>  <Form> (412)
Free Base

>  <CAS> (412)
1129669-05-1

>  <URL> (412)
http://www.selleckchem.com/products/im-12.html

$$$$
filgotinib.cdx
csChFnd80/05212113292D

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>  <Formula> (413)
C21H23N5O3S

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425.50402

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S7605

>  <Name> (413)
Filgotinib£¨GLPG0643)

>  <Synonyms> (413)
N/A

>  <Target> (413)
JAK

>  <Form> (413)
Free Base

>  <CAS> (413)
1206161-97-8

>  <URL> (413)
http://www.selleckchem.com/products/filgotinib.html

$$$$
PF-04449913.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (414)
2895

>  <Formula> (414)
C21H22N6O

>  <MolWeight> (414)
374.43898

>  <Cat> (414)
S7160

>  <Name> (414)
Glasdegib (PF-04449913)

>  <Synonyms> (414)
N/A

>  <Target> (414)
Hedgehog/Smoothened

>  <Form> (414)
Free Base

>  <CAS> (414)
1095173-27-5

>  <URL> (414)
http://www.selleckchem.com/products/glasdegib-pf-04449913.html

$$$$
EW-7197.cdx
csChFnd80/05212113292D

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2915

>  <Formula> (415)
C22H18FN7

>  <MolWeight> (415)
399.4236232

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EW-7197

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N/A

>  <Target> (415)
TGF-beta/Smad

>  <Form> (415)
Free Base

>  <CAS> (415)
1352608-82-2

>  <URL> (415)
http://www.selleckchem.com/products/ew-7197.html

$$$$
Kartogenin.cdx
csChFnd80/05212113292D

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2916

>  <Formula> (416)
C20H15NO3

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>  <Name> (416)
Kartogenin

>  <Synonyms> (416)
N/A

>  <Target> (416)
TGF-beta/Smad

>  <Form> (416)
Free Base

>  <CAS> (416)
4727-31-5

>  <URL> (416)
http://www.selleckchem.com/products/kartogenin.html

$$$$
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196309-76-9

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1369761-01-2

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182498-32-4

>  <URL> (421)
http://www.selleckchem.com/products/sb225002.html

$$$$
Reversine.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (422)
2952

>  <Formula> (422)
C21H27N7O

>  <MolWeight> (422)
393.48538

>  <Cat> (422)
S7588

>  <Name> (422)
Reversine

>  <Synonyms> (422)
N/A

>  <Target> (422)
Adenosine Receptor

>  <Form> (422)
Free Base

>  <CAS> (422)
656820-32-5

>  <URL> (422)
http://www.selleckchem.com/products/reversine.html

$$$$
Piperlongumine.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (423)
2955

>  <Formula> (423)
C17H19NO5

>  <MolWeight> (423)
317.33646

>  <Cat> (423)
S7551

>  <Name> (423)
Piperlongumine

>  <Synonyms> (423)
PPLGM

>  <Target> (423)
ROS,CRM

>  <Form> (423)
Free Base

>  <CAS> (423)
20069-09-4

>  <URL> (423)
http://www.selleckchem.com/products/piperlongumine.html

$$$$
AT13148.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (424)
2956

>  <Formula> (424)
C17H16ClN3O

>  <MolWeight> (424)
313.78144

>  <Cat> (424)
S7563

>  <Name> (424)
AT13148

>  <Synonyms> (424)
N/A

>  <Target> (424)
Akt

>  <Form> (424)
Free Base

>  <CAS> (424)
1056901-62-2

>  <URL> (424)
http://www.selleckchem.com/products/at13148.html

$$$$
PI-3065.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (425)
2974

>  <Formula> (425)
C27H31FN6OS

>  <MolWeight> (425)
506.6380432

>  <Cat> (425)
S7623

>  <Name> (425)
PI-3065

>  <Synonyms> (425)
N/A

>  <Target> (425)
PI3K

>  <Form> (425)
Free Base

>  <CAS> (425)
955977-50-1

>  <URL> (425)
http://www.selleckchem.com/products/pi-3065.html

$$$$
Bikinin.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (426)
2979

>  <Formula> (426)
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946518-60-1

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http://www.selleckchem.com/products/ly2409881.html

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934526-89-3

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>  <Mol_ID> (443)
3059

>  <Formula> (443)
C24H25N5O

>  <MolWeight> (443)
399.4882

>  <Cat> (443)
S7840

>  <Name> (443)
Dorsomorphin (Compound C)

>  <Synonyms> (443)
Compound C, BML-275

>  <Target> (443)
AMPK

>  <Form> (443)
Free Base

>  <CAS> (443)
866405-64-3

>  <URL> (443)
http://www.selleckchem.com/products/dorsomorphin.html

$$$$

csChFnd80/05212113292D

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>  <Mol_ID> (444)
3066

>  <Formula> (444)
C26H28N4O3

>  <MolWeight> (444)
444.52552

>  <Cat> (444)
S7921

>  <Name> (444)
DEL-22379

>  <Synonyms> (444)
N/A

>  <Target> (444)
ERK

>  <Form> (444)
Free Base

>  <CAS> (444)
181223-80-3

>  <URL> (444)
http://www.selleckchem.com/products/del-22379.html

$$$$
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>  <Mol_ID> (445)
3067

>  <Formula> (445)
C14H8O4

>  <MolWeight> (445)
240.21092

>  <Cat> (445)
S7977

>  <Name> (445)
Napabucasin

>  <Synonyms> (445)
N/A

>  <Target> (445)
STAT

>  <Form> (445)
Free Base

>  <CAS> (445)
83280-65-3

>  <URL> (445)
http://www.selleckchem.com/products/napabucasin-bbi608.html

$$$$
STF-31.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (446)
3068

>  <Formula> (446)
C23H25N3O3S

>  <MolWeight> (446)
423.5279

>  <Cat> (446)
S7931

>  <Name> (446)
STF-31

>  <Synonyms> (446)
N/A

>  <Target> (446)
GLUT1

>  <Form> (446)
Free Base

>  <CAS> (446)
724741-75-7

>  <URL> (446)
http://www.selleckchem.com/products/stf-31.html

$$$$
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>  <Form> (447)
Free Base

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>  <URL> (447)
http://www.selleckchem.com/products/l-685-458.html

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>  <Target> (448)
OCT

>  <Form> (448)
Free Base

>  <CAS> (448)
165682-93-9

>  <URL> (448)
http://www.selleckchem.com/products/o4i2.html

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ASP015K.cdx
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C18H22N4O2

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Peficitinib (ASP015K, JNJ-54781532)

>  <Synonyms> (449)
N/A

>  <Target> (449)
JAK

>  <Form> (449)
Free Base

>  <CAS> (449)
944118-01-8

>  <URL> (449)
http://www.selleckchem.com/products/peficitinb-asp015k-jnj-54781532.html

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O4I1.cdx
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253.2958

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S7943

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O4I1

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N/A

>  <Target> (450)
OCT

>  <Form> (450)
Free Base

>  <CAS> (450)
175135-47-4

>  <URL> (450)
http://www.selleckchem.com/products/o4i1.html

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N/A

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>  <Form> (451)
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>  <CAS> (451)
459147-39-8

>  <URL> (451)
http://www.selleckchem.com/products/sw033291.html

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944842-54-0

>  <URL> (452)
http://www.selleckchem.com/products/decernotinib-vx-509.html

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896720-20-0

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934493-76-2

>  <URL> (454)
http://www.selleckchem.com/products/voxtalisib-xl765-sar245409.html

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431898-65-6

>  <URL> (455)
http://www.selleckchem.com/products/ps-1145.html

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>  <Target> (456)
PARP

>  <Form> (456)
Free Base

>  <CAS> (456)
1419949-20-4

>  <URL> (456)
http://www.selleckchem.com/products/nvp-tnks656.html

$$$$
Ripasudil (K-115) hydrochloride dihydrate.cdx
csChFnd80/05212113292D

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M  END
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3110

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C15H23ClFN3O4S

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>  <Cat> (457)
S7995

>  <Name> (457)
Ripasudil (K-115)

>  <Synonyms> (457)
N/A

>  <Target> (457)
ROCK

>  <Form> (457)
Hydrochloride dihydrate

>  <CAS> (457)
887375-67-9

>  <URL> (457)
http://www.selleckchem.com/products/ripasudil-k-115.html

$$$$
KD025 (SLx-2119).cdx
csChFnd80/05212113292D

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3121

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C26H24N6O2

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S7936

>  <Name> (458)
KD025 (SLx-2119)

>  <Synonyms> (458)
N/A

>  <Target> (458)
ROCK

>  <Form> (458)
Free Base

>  <CAS> (458)
911417-87-3

>  <URL> (458)
http://www.selleckchem.com/products/kd025-(slx-2119).html

$$$$
STA-21.cdx
csChFnd80/05212113292D

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C19H14O4

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N/A

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STAT

>  <Form> (459)
Free Base

>  <CAS> (459)
111540-00-2

>  <URL> (459)
http://www.selleckchem.com/products/sta-21.html

$$$$
CC-223.cdx
csChFnd80/05212113292D

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mTOR

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Free Base

>  <CAS> (460)
1228013-30-6

>  <URL> (460)
http://www.selleckchem.com/products/cc-223.html

$$$$
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3138

>  <Formula> (461)
C18H16Cl2F2N4O2

>  <MolWeight> (461)
429.2480464

>  <Cat> (461)
S7492

>  <Name> (461)
Uprosertib (GSK2141795)

>  <Synonyms> (461)
GSK795

>  <Target> (461)
Akt

>  <Form> (461)
Free Base

>  <CAS> (461)
1047634-65-0

>  <URL> (461)
http://www.selleckchem.com/products/gsk2141795.html

$$$$
Wnt agonist 1 HCl.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (462)
3139

>  <Formula> (462)
C19H19ClN4O3

>  <MolWeight> (462)
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>  <Cat> (462)
S8178

>  <Name> (462)
Wnt agonist 1

>  <Synonyms> (462)
N/A

>  <Target> (462)
Wnt/beta-catenin

>  <Form> (462)
Hydrochloride

>  <CAS> (462)
853220-52-7(free-base)

>  <URL> (462)
http://www.selleckchem.com/products/wnt-agonist-1.html

$$$$
Bay K 8644.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (463)
3143

>  <Formula> (463)
C16H15F3N2O4

>  <MolWeight> (463)
356.2965096

>  <Cat> (463)
S7924

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Bay K 8644

>  <Synonyms> (463)
N/A

>  <Target> (463)
Calcium Channel

>  <Form> (463)
Free Base

>  <CAS> (463)
71145-03-4

>  <URL> (463)
http://www.selleckchem.com/products/bay-k-8644.html

$$$$
VPS34-IN1.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (464)
3144

>  <Formula> (464)
C21H24ClN7O

>  <MolWeight> (464)
425.91456

>  <Cat> (464)
S7980

>  <Name> (464)
VPS34-IN1

>  <Synonyms> (464)
Vps34-IN-1

>  <Target> (464)
PI3K

>  <Form> (464)
Free Base

>  <CAS> (464)
1383716-33-3

>  <URL> (464)
http://www.selleckchem.com/products/vps34-in1.html

$$$$
AZ6102.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (465)
3145

>  <Formula> (465)
C25H28N6O

>  <MolWeight> (465)
428.52942

>  <Cat> (465)
S7767

>  <Name> (465)
AZ6102

>  <Synonyms> (465)
AZ-6102

>  <Target> (465)
PPAR

>  <Form> (465)
Free Base

>  <CAS> (465)
1645286-75-4

>  <URL> (465)
http://www.selleckchem.com/products/az6102.html

$$$$
Kenpaullone.cdx
csChFnd80/05212113292D

 20 23  0  0  0  0  0  0  0  0999 V2000
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 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
 13 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 11 19  2  0  0  0  0
  1 20  1  0  0  0  0
M  END
>  <Mol_ID> (466)
3147

>  <Formula> (466)
C16H11BrN2O

>  <MolWeight> (466)
327.17534

>  <Cat> (466)
S7917

>  <Name> (466)
Kenpaullone

>  <Synonyms> (466)
N/A

>  <Target> (466)
CDK

>  <Form> (466)
Free Base

>  <CAS> (466)
142273-20-9

>  <URL> (466)
http://www.selleckchem.com/products/kenpaullone.html

$$$$
Oclacitinib maleate.cdx
csChFnd80/05212113292D

 31 32  0  0  0  0  0  0  0  0999 V2000
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   11.1236    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 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
 17 12  1  0  0  0  0
 15 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
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 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (467)
3149

>  <Formula> (467)
C19H27N5O6S

>  <MolWeight> (467)
453.51258

>  <Cat> (467)
S8195

>  <Name> (467)
Oclacitinib maleate

>  <Synonyms> (467)
PF-03394197

>  <Target> (467)
JAK

>  <Form> (467)
Free Base

>  <CAS> (467)
1640292-55-2

>  <URL> (467)
http://www.selleckchem.com/products/oclacitinib-maleate.html

$$$$
Halofuginone.cdx
csChFnd80/05212113292D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (468)
3158

>  <Formula> (468)
C16H17BrClN3O3

>  <MolWeight> (468)
414.68148

>  <Cat> (468)
S8144

>  <Name> (468)
Halofuginone

>  <Synonyms> (468)
N/A

>  <Target> (468)
Others

>  <Form> (468)
Free Base

>  <CAS> (468)
55837-20-2

>  <URL> (468)
http://www.selleckchem.com/products/halofuginone.html

$$$$
PIK-III.cdx
csChFnd80/05212113292D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  7  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 21  1  0  0  0  0
M  END
>  <Mol_ID> (469)
3162

>  <Formula> (469)
C17H17N7

>  <MolWeight> (469)
319.36378

>  <Cat> (469)
S7683

>  <Name> (469)
PIK-III

>  <Synonyms> (469)
VPS34-IN2

>  <Target> (469)
Autophagy

>  <Form> (469)
Free Base

>  <CAS> (469)
1383716-40-2

>  <URL> (469)
http://www.selleckchem.com/products/pik-iii.html

$$$$
SMER28.cdx
csChFnd80/05212113292D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (470)
3163

>  <Formula> (470)
C11H10BrN3

>  <MolWeight> (470)
264.1212

>  <Cat> (470)
S8240

>  <Name> (470)
SMER28

>  <Synonyms> (470)
N/A

>  <Target> (470)
Autophagy

>  <Form> (470)
Free Base

>  <CAS> (470)
307538-42-7

>  <URL> (470)
http://www.selleckchem.com/products/smer28.html

$$$$
ML264.cdx
csChFnd80/05212113292D

 25 26  0  0  0  0  0  0  0  0999 V2000
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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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1550008-55-3

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http://www.selleckchem.com/products/ml264.html

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Pluripotin (SC1)

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ERK

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Free Base

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839707-37-8

>  <URL> (472)
http://www.selleckchem.com/products/pluripotin-sc1.html

$$$$
PLX7904.cdx
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1393465-84-3

>  <URL> (473)
http://www.selleckchem.com/products/plx7904.html

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ATPase

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370-86-5

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186611-52-9

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>  <Mol_ID> (479)
3223

>  <Formula> (479)
C15H15NO5S2

>  <MolWeight> (479)
353.4133

>  <Cat> (479)
S8280

>  <Name> (479)
IMR-1

>  <Synonyms> (479)
N/A

>  <Target> (479)
Gamma-secretase

>  <Form> (479)
Free Base

>  <CAS> (479)
310456-65-6

>  <URL> (479)
http://www.selleckchem.com/products/imr-1.html

$$$$
IQ-1.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (480)
3224

>  <Formula> (480)
C21H22N4O2

>  <MolWeight> (480)
362.42498

>  <Cat> (480)
S8248

>  <Name> (480)
IQ-1

>  <Synonyms> (480)
N/A

>  <Target> (480)
Wnt/beta-catenin

>  <Form> (480)
Free Base

>  <CAS> (480)
331001-62-8

>  <URL> (480)
http://www.selleckchem.com/products/iq-1.html

$$$$
LY3023414.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (481)
3243

>  <Formula> (481)
C23H26N4O3

>  <MolWeight> (481)
406.47754

>  <Cat> (481)
S8322

>  <Name> (481)
LY3023414

>  <Synonyms> (481)
GTPL8918

>  <Target> (481)
Akt

>  <Form> (481)
Free Base

>  <CAS> (481)
1386874-06-1

>  <URL> (481)
http://www.selleckchem.com/products/ly3023414.html

$$$$
S4706 Eugenol.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (482)
3247

>  <Formula> (482)
C10H12O2

>  <MolWeight> (482)
164.20108

>  <Cat> (482)
S4706

>  <Name> (482)
Eugenol

>  <Synonyms> (482)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (482)
Others

>  <Form> (482)
Free Base

>  <CAS> (482)
97-53-0

>  <URL> (482)
http://www.selleckchem.com/products/eugenol.html

$$$$
LY333531.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (483)
3256

>  <Formula> (483)
C28H29ClN4O3

>  <MolWeight> (483)
505.00786

>  <Cat> (483)
S7663

>  <Name> (483)
LY333531 HCl

>  <Synonyms> (483)
Ruboxistaurin

>  <Target> (483)
PKC

>  <Form> (483)
hydrochloride

>  <CAS> (483)
169939-93-9

>  <URL> (483)
http://www.selleckchem.com/products/ly333531.html

$$$$
SIS3.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (484)
3260

>  <Formula> (484)
C28H28ClN3O3

>  <MolWeight> (484)
489.99322

>  <Cat> (484)
S7959

>  <Name> (484)
SIS3 HCl

>  <Synonyms> (484)
N/A

>  <Target> (484)
TGF-beta/Smad

>  <Form> (484)
hydrochloride

>  <CAS> (484)
521984-48-5

>  <URL> (484)
http://www.selleckchem.com/products/sis3.html

$$$$
MK-4101.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (485)
3261

>  <Formula> (485)
C24H24F5N5O

>  <MolWeight> (485)
493.472276

>  <Cat> (485)
S8200

>  <Name> (485)
MK-4101

>  <Synonyms> (485)
N/A

>  <Target> (485)
Hedgehog/Smoothened

>  <Form> (485)
Free Base

>  <CAS> (485)
935273-79-3

>  <URL> (485)
http://www.selleckchem.com/products/mk-4101.html

$$$$
VO-Ohpic.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (486)
3262

>  <Formula> (486)
C12H15N2O11V

>  <MolWeight> (486)
414.1958

>  <Cat> (486)
S8174

>  <Name> (486)
VO-Ohpic trihydrate

>  <Synonyms> (486)
N/A

>  <Target> (486)
Others

>  <Form> (486)
trihydrate

>  <CAS> (486)
476310-60-8

>  <URL> (486)
http://www.selleckchem.com/products/vo-ohpic.html

$$$$
ATI-2341.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (487)
3268

>  <Formula> (487)
C104H178N26O25S2

>  <MolWeight> (487)
2256.81532

>  <Cat> (487)
S8309

>  <Name> (487)
ATI-2341

>  <Synonyms> (487)
N/A

>  <Target> (487)
CXCR

>  <Form> (487)
Free Base

>  <CAS> (487)
1337878-62-2

>  <URL> (487)
http://www.selleckchem.com/products/ati-2341.html

$$$$
KYA1797K.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (488)
3271

>  <Formula> (488)
C17H11KN2O6S2

>  <MolWeight> (488)
442.50734

>  <Cat> (488)
S8327

>  <Name> (488)
KYA1797K

>  <Synonyms> (488)
N/A

>  <Target> (488)
Wnt/beta-catenin

>  <Form> (488)
potassium salt

>  <CAS> (488)
1956356-56-1

>  <URL> (488)
http://www.selleckchem.com/products/kya1797k.html

$$$$
AZD8835.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (489)
3272

>  <Formula> (489)
C22H31N9O3

>  <MolWeight> (489)
469.54004

>  <Cat> (489)
S7966

>  <Name> (489)
AZD8835

>  <Synonyms> (489)
N/A

>  <Target> (489)
PI3K

>  <Form> (489)
Free Base

>  <CAS> (489)
1620576-64-8

>  <URL> (489)
http://www.selleckchem.com/products/azd8835.html

$$$$
BMS-911543.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (490)
3284

>  <Formula> (490)
C23H28N8O

>  <MolWeight> (490)
432.52142

>  <Cat> (490)
S7144

>  <Name> (490)
BMS-911543

>  <Synonyms> (490)
N/A

>  <Target> (490)
JAK

>  <Form> (490)
Free Base

>  <CAS> (490)
1271022-90-2

>  <URL> (490)
http://www.selleckchem.com/products/bms-911543.html

$$$$
Deguelin.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (491)
3286

>  <Formula> (491)
C23H22O6

>  <MolWeight> (491)
394.41718

>  <Cat> (491)
S8132

>  <Name> (491)
Deguelin

>  <Synonyms> (491)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (491)
Akt

>  <Form> (491)
Free Base

>  <CAS> (491)
522-17-8

>  <URL> (491)
http://www.selleckchem.com/products/deguelin.html

$$$$
Alantolactone.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (492)
3299

>  <Formula> (492)
C15H20O2

>  <MolWeight> (492)
232.3181

>  <Cat> (492)
S8318

>  <Name> (492)
Alantolactone

>  <Synonyms> (492)
helenin, helenine, Eupatal

>  <Target> (492)
Others

>  <Form> (492)
Free Base

>  <CAS> (492)
546-43-0

>  <URL> (492)
http://www.selleckchem.com/products/alantolactone.html

$$$$
SKL2001.cdx
csChFnd80/05212113292D

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  8 11  1  0  0  0  0
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M  END
>  <Mol_ID> (493)
3301

>  <Formula> (493)
C14H14N4O3

>  <MolWeight> (493)
286.28596

>  <Cat> (493)
S8320

>  <Name> (493)
SKL2001

>  <Synonyms> (493)
N/A

>  <Target> (493)
Wnt/beta-catenin

>  <Form> (493)
Free Base

>  <CAS> (493)
909089-13-0

>  <URL> (493)
http://www.selleckchem.com/products/skl2001.html

$$$$
GSK269962.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (494)
3311

>  <Formula> (494)
C29H31ClN8O5

>  <MolWeight> (494)
607.06004

>  <Cat> (494)
S7687

>  <Name> (494)
GSK269962 HCl

>  <Synonyms> (494)
GSK 269962, GSK-269962, GSK269962A, GSK 269962A, GSK-269962A, GSK269962B

>  <Target> (494)
ROCK

>  <Form> (494)
hydrochloride

>  <CAS> (494)
850664-21-0(free base)

>  <URL> (494)
http://www.selleckchem.com/products/gsk269962.html

$$$$
HPI-4 (Ciliobrevin A).cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (495)
3319

>  <Formula> (495)
C17H9Cl2N3O2

>  <MolWeight> (495)
358.17826

>  <Cat> (495)
S8249

>  <Name> (495)
HPI-4 (Ciliobrevin A)

>  <Synonyms> (495)
Hedgehog Pathway Inhibitor 4

>  <Target> (495)
Hedgehog/Smoothened

>  <Form> (495)
Free Base

>  <CAS> (495)
302803-72-1

>  <URL> (495)
http://www.selleckchem.com/products/hpi-4-ciliobrevin-a.html

$$$$
GDC-0084.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (496)
3323

>  <Formula> (496)
C18H22N8O2

>  <MolWeight> (496)
382.41968

>  <Cat> (496)
S8163

>  <Name> (496)
GDC-0084

>  <Synonyms> (496)
N/A

>  <Target> (496)
PI3K

>  <Form> (496)
Free Base

>  <CAS> (496)
1382979-44-3

>  <URL> (496)
http://www.selleckchem.com/products/gdc-0084.html

$$$$
ML-7.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (497)
3327

>  <Formula> (497)
C15H18ClIN2O2S

>  <MolWeight> (497)
452.73809

>  <Cat> (497)
S8388

>  <Name> (497)
ML-7 HCl

>  <Synonyms> (497)
N/A

>  <Target> (497)
Others

>  <Form> (497)
hydrochloride

>  <CAS> (497)
110448-33-4

>  <URL> (497)
http://www.selleckchem.com/products/ml-7.html

$$$$
CC-115.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (498)
3330

>  <Formula> (498)
C16H16N8O

>  <MolWeight> (498)
336.35124

>  <Cat> (498)
S7891

>  <Name> (498)
CC-115

>  <Synonyms> (498)
N/A

>  <Target> (498)
DNA-PK

>  <Form> (498)
Free Base

>  <CAS> (498)
1228013-15-7

>  <URL> (498)
http://www.selleckchem.com/products/cc-115.html

$$$$
CZ415.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (499)
3331

>  <Formula> (499)
C22H29N5O4S

>  <MolWeight> (499)
459.56176

>  <Cat> (499)
S8298

>  <Name> (499)
CZ415

>  <Synonyms> (499)
N/A

>  <Target> (499)
mTOR

>  <Form> (499)
Free Base

>  <CAS> (499)
1429639-50-8

>  <URL> (499)
http://www.selleckchem.com/products/cz415.html

$$$$
XMU-MP-1.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (500)
3337

>  <Formula> (500)
C17H16N6O3S2

>  <MolWeight> (500)
416.47734

>  <Cat> (500)
S8334

>  <Name> (500)
XMU-MP-1

>  <Synonyms> (500)
N/A

>  <Target> (500)
Hippo pathway

>  <Form> (500)
Free Base

>  <URL> (500)
http://www.selleckchem.com/products/xmu-mp-1.html

$$$$
Y-39983 HCl.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (501)
3338

>  <Formula> (501)
C16H18Cl2N4O

>  <MolWeight> (501)
353.24632

>  <Cat> (501)
S7935

>  <Name> (501)
Y-39983 HCl

>  <Synonyms> (501)
Y-33075 HCl

>  <Target> (501)
ROCK

>  <Form> (501)
dihydrochloride

>  <CAS> (501)
173897-44-4

>  <URL> (501)
http://www.selleckchem.com/products/y-39983-hcl.html

$$$$
ZINC00881524 (ROCK inhibitor).cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (502)
3342

>  <Formula> (502)
C21H20N2O3S

>  <MolWeight> (502)
380.4601

>  <Cat> (502)
S8448

>  <Name> (502)
ZINC00881524 (ROCK inhibitor)

>  <Synonyms> (502)
N/A

>  <Target> (502)
ROCK

>  <Form> (502)
Free Base

>  <CAS> (502)
557782-81-7

>  <URL> (502)
http://www.selleckchem.com/products/zinc00881524-rock-inhibitor.html

$$$$
GSK2269557.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (503)
3349

>  <Formula> (503)
C26H28N6O

>  <MolWeight> (503)
440.54012

>  <Cat> (503)
S7937

>  <Name> (503)
GSK2269557

>  <Synonyms> (503)
Nemiralisib

>  <Target> (503)
PI3K

>  <Form> (503)
Free Base

>  <CAS> (503)
1254036-71-9

>  <URL> (503)
http://www.selleckchem.com/products/gsk2269557.html

$$$$
S4740 Ferulic acid (sodium).cdx
csChFnd80/05212113292D

 15 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (504)
3350

>  <Formula> (504)
C10H9NaO4

>  <MolWeight> (504)
216.16583

>  <Cat> (504)
S4740

>  <Name> (504)
Sodium ferulate

>  <Synonyms> (504)
Ferulic acid sodium salt

>  <Target> (504)
Thrombin

>  <Form> (504)
Sodium salt

>  <CAS> (504)
24276-84-4

>  <URL> (504)
http://www.selleckchem.com/products/ferulic-acid-sodium.html

$$$$
LY3039478.cdx
csChFnd80/05212113292D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (505)
3352

>  <Formula> (505)
C22H23F3N4O4

>  <MolWeight> (505)
464.4376296

>  <Cat> (505)
S7169

>  <Name> (505)
LY3039478

>  <Synonyms> (505)
N/A

>  <Target> (505)
Gamma-secretase

>  <Form> (505)
Free Base

>  <CAS> (505)
1421438-81-4

>  <URL> (505)
http://www.selleckchem.com/products/ly3039478.html

$$$$
S4741 Danshensu.cdx
csChFnd80/05212113292D

 14 14  0  0  0  0  0  0  0  0999 V2000
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 12  2  1  0  0  0  0
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 11  7  2  0  0  0  0
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M  END
>  <Mol_ID> (506)
3353

>  <Formula> (506)
C9H10O5

>  <MolWeight> (506)
198.1727

>  <Cat> (506)
S4741

>  <Name> (506)
Danshensu

>  <Synonyms> (506)
Salvianic acid A

>  <Target> (506)
P450

>  <Form> (506)
Free Base

>  <CAS> (506)
76822-21-4

>  <URL> (506)
http://www.selleckchem.com/products/danshensu.html

$$$$
VPS34 inhibitor 1.cdx
csChFnd80/05212113292D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (507)
3363

>  <Formula> (507)
C21H25N7O

>  <MolWeight> (507)
391.4695

>  <Cat> (507)
S8456

>  <Name> (507)
VPS34 inhibitor 1 (Compound 19, PIK-III anal

>  <Synonyms> (507)
N/A

>  <Target> (507)
PI3K

>  <Form> (507)
Free Base

>  <CAS> (507)
1383716-46-8

>  <URL> (507)
http://www.selleckchem.com/products/vps34-inhibitor-1.html

$$$$
BP-1-102.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (508)
3365

>  <Formula> (508)
C29H27F5N2O6S

>  <MolWeight> (508)
626.591496

>  <Cat> (508)
S7769

>  <Name> (508)
BP-1-102

>  <Synonyms> (508)
N/A

>  <Target> (508)
STAT

>  <Form> (508)
Free Base

>  <CAS> (508)
1334493-07-0

>  <URL> (508)
http://www.selleckchem.com/products/bp-1-102.html

$$$$
PNU-74654.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (509)
3371

>  <Formula> (509)
C19H16N2O3

>  <MolWeight> (509)
320.34194

>  <Cat> (509)
S8429

>  <Name> (509)
PNU-74654

>  <Synonyms> (509)
N/A

>  <Target> (509)
Wnt/beta-catenin

>  <Form> (509)
Free Base

>  <CAS> (509)
113906-27-7

>  <URL> (509)
http://www.selleckchem.com/products/pnu-74654.html

$$$$
SH5-07 (SH-5-07).cdx
csChFnd80/05212113292D

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>  <Mol_ID> (510)
3374

>  <Formula> (510)
C29H28F5N3O5S

>  <MolWeight> (510)
625.606736

>  <Cat> (510)
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>  <Name> (510)
SH5-07 (SH-5-07)

>  <Synonyms> (510)
N/A

>  <Target> (510)
STAT

>  <Form> (510)
Free Base

>  <CAS> (510)
1456632-41-9

>  <URL> (510)
http://www.selleckchem.com/products/sh5-07.html

$$$$
AMD3465.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (511)
3376

>  <Formula> (511)
C24H44Br6N6

>  <MolWeight> (511)
896.07036

>  <Cat> (511)
S2879

>  <Name> (511)
AMD3465 hexahydrobromide

>  <Synonyms> (511)
N/A

>  <Target> (511)
CXCR

>  <Form> (511)
HBr

>  <CAS> (511)
185991-07-5, 185991-24-6 (free base)

>  <URL> (511)
http://www.selleckchem.com/products/amd3465.html

$$$$
CP21R7 (CP21).cdx
csChFnd80/05212113292D

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>  <Mol_ID> (512)
3389

>  <Formula> (512)
C19H15N3O2

>  <MolWeight> (512)
317.3413

>  <Cat> (512)
S7954

>  <Name> (512)
CP21R7 (CP21)

>  <Synonyms> (512)
N/A

>  <Target> (512)
Wnt/beta-catenin

>  <Form> (512)
Free Base

>  <CAS> (512)
125314-13-8

>  <URL> (512)
http://www.selleckchem.com/products/cp21r7-cp21.html

$$$$
S8291 Atractylenolide I.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (513)
3391

>  <Formula> (513)
C15H18O2

>  <MolWeight> (513)
230.30222

>  <Cat> (513)
S8291

>  <Name> (513)
Atractylenolide I

>  <Synonyms> (513)
N/A

>  <Target> (513)
Immunology & Inflammation related

>  <Form> (513)
Free Base

>  <CAS> (513)
73069-13-3
73069-13-3

>  <URL> (513)
http://www.selleckchem.com/products/atractylenolide-i.html

$$$$
Hydroxyfasudil (HA-1100).cdx
csChFnd80/05212113292D

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xH2O
M  END
>  <Mol_ID> (514)
3394

>  <Formula> (514)
C14H18ClN3O3RS

>  <MolWeight> (514)
343.82902

>  <Cat> (514)
S8208

>  <Name> (514)
Hydroxyfasudil (HA-1100)HCl

>  <Synonyms> (514)
N/A

>  <Target> (514)
ROCK

>  <Form> (514)
hydrochloride

>  <CAS> (514)
155558-32-0 (HCl salt)

>  <URL> (514)
http://www.selleckchem.com/products/hydroxyfasudil-ha-1100.html

$$$$
TGR-1202.cdx
csChFnd80/05212113292D

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PI3K

>  <Form> (515)
Free Base

>  <CAS> (515)
1532533-67-7

>  <URL> (515)
http://www.selleckchem.com/products/tgr-1202.html

$$$$
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csChFnd80/05212113292D

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3408

>  <Formula> (516)
C20H24N4O2S2

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416.56016

>  <Cat> (516)
S8474

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LF3

>  <Synonyms> (516)
N/A

>  <Target> (516)
Wnt/beta-catenin

>  <Form> (516)
Free Base

>  <CAS> (516)
664969-54-4

>  <URL> (516)
http://www.selleckchem.com/products/lf3.html

$$$$
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csChFnd80/05212113292D

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>  <Mol_ID> (517)
3410

>  <Formula> (517)
C24H27NO5S

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441.53988

>  <Cat> (517)
S8432

>  <Name> (517)
Troglitazone (CS-045)

>  <Synonyms> (517)
Rezulin, Romglizone, Prelay, CS-045, CS045, CS 045, Romozin

>  <Target> (517)
PPAR

>  <Form> (517)
Free Base

>  <CAS> (517)
97322-87-7

>  <URL> (517)
http://www.selleckchem.com/products/troglitazone-cs-045.html

$$$$
GSK180736A.cdx
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>  <Mol_ID> (518)
3412

>  <Formula> (518)
C19H16FN5O2

>  <MolWeight> (518)
365.3610432

>  <Cat> (518)
S8489

>  <Name> (518)
GSK180736A

>  <Synonyms> (518)
N/A

>  <Target> (518)
ROCK

>  <Form> (518)
Free Base

>  <CAS> (518)
817194-38-0

>  <URL> (518)
http://www.selleckchem.com/products/gsk180736a.html

$$$$
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csChFnd80/05212113292D

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>  <Name> (519)
BIX 01294

>  <Synonyms> (519)
N/A

>  <Target> (519)
Histone Methyltransferase

>  <Form> (519)
trihydrochloride

>  <CAS> (519)
1392399-03-9

>  <URL> (519)
http://www.selleckchem.com/products/bix-01294.html

$$$$
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>  <Mol_ID> (520)
3438

>  <Formula> (520)
C19H22N6O3

>  <MolWeight> (520)
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>  <Cat> (520)
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>  <Name> (520)
GDC-0326

>  <Synonyms> (520)
N/A

>  <Target> (520)
PI3K¦Á,PI3K¦Ä,PI3K¦Ã,PI3K¦Â

>  <Form> (520)
free base

>  <CAS> (520)
1282514-88-8

>  <URL> (520)
http://www.selleckchem.com/products/gdc-0326.html#s_ref

$$$$
3BDO.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (521)
3446

>  <Formula> (521)
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>  <MolWeight> (521)
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>  <Cat> (521)
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3BDO

>  <Synonyms> (521)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (521)
FKBP1A

>  <Form> (521)
free base

>  <CAS> (521)
890405-51-3

>  <URL> (521)
http://www.selleckchem.com/products/3bdo.html

$$$$
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C31H33N5O2S

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>  <Cat> (522)
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>  <Name> (522)
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>  <Synonyms> (522)
N/A

>  <Target> (522)
Nanog

>  <Form> (522)
free base

>  <CAS> (522)
1129403-56-0

>  <URL> (522)
http://www.selleckchem.com/products/amcasertib-bbi503.html

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>  <Mol_ID> (523)
3451

>  <Formula> (523)
C19H17NO5S

>  <MolWeight> (523)
371.40698

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S8589

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SF2523

>  <Synonyms> (523)
N/A

>  <Target> (523)
DNA-PK,PI3K¦Á,PI3K¦Ã ,BRD4,mTOR

>  <Form> (523)
free base

>  <CAS> (523)
1174428-47-7

>  <URL> (523)
http://www.selleckchem.com/products/sf2523.html

$$$$
IPI-549.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (524)
3452

>  <Formula> (524)
C30H24N8O2

>  <MolWeight> (524)
528.56396

>  <Cat> (524)
S8330

>  <Name> (524)
IPI-549

>  <Synonyms> (524)
N/A

>  <Target> (524)
PI3K¦Ã

>  <CAS> (524)
1693758-51-8

>  <URL> (524)
http://www.selleckchem.com/products/ipi-549.html

$$$$
Tofogliflozin(CSG 452).cdx
csChFnd80/05212113292D

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>  <Mol_ID> (525)
3462

>  <Formula> (525)
C22H28O7

>  <MolWeight> (525)
404.45352

>  <Cat> (525)
S8558

>  <Name> (525)
Tofogliflozin(CSG 452)

>  <Synonyms> (525)
N/A

>  <Target> (525)
hSGLT2

>  <Form> (525)
hydrate 

>  <CAS> (525)
1201913-82-7

>  <URL> (525)
http://www.selleckchem.com/products/tofogliflozin-csg-452.html

$$$$
TAK-117 (INK-1117,MLN-1117 ).cdx
csChFnd80/05212113292D

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>  <Mol_ID> (526)
3464

>  <Formula> (526)
C19H17N5O3

>  <MolWeight> (526)
363.36998

>  <Cat> (526)
S8581

>  <Name> (526)
Serabelisib (INK-1117,MLN-1117,TAK-117)

>  <Synonyms> (526)
N/A

>  <Target> (526)
PI3K¦Á 

>  <Form> (526)
Free base

>  <CAS> (526)
1268454-23-4

>  <URL> (526)
http://www.selleckchem.com/products/tak-117-ink-1117-mln-1117.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/05212113292D

  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> (527)
3466

>  <Formula> (527)
C2HCl2NaO2

>  <MolWeight> (527)
150.92391

>  <Cat> (527)
S8615

>  <Name> (527)
Sodium dichloroacetate (DCA)

>  <Synonyms> (527)
bichloroacetic acid, BCA

>  <Target> (527)
PDK

>  <Form> (527)
sodium salt

>  <CAS> (527)
2156-56-1

>  <URL> (527)
http://www.selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
HJC0152.cdx
csChFnd80/05212113292D

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STAT3

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hydrochloride

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1420290-99-8

>  <URL> (528)
http://www.selleckchem.com/products/hjc0152.html

$$$$
Autophinib.cdx
csChFnd80/05212113292D

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>  <Cat> (529)
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Autophinib

>  <Synonyms> (529)
N/A

>  <Target> (529)
autophagy

>  <Form> (529)
free base

>  <CAS> (529)
1644443-47-9

>  <URL> (529)
http://www.selleckchem.com/products/autophinib.html

$$$$
LW 6.cdx
csChFnd80/05212113292D

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C26H29NO5

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LW 6

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N/A

>  <Target> (530)
HIF-1¦Á

>  <Form> (530)
free base

>  <CAS> (530)
934593-90-5

>  <URL> (530)
http://www.selleckchem.com/products/lw-6.html

$$$$
LY3214996.cdx
csChFnd80/05212113292D

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LY3214996

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ERK1,ERK2

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free base

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1951483-29-6

>  <URL> (531)
http://www.selleckchem.com/products/ly3214996.html

$$$$
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M  END
>  <Mol_ID> (532)
3492

>  <Formula> (532)
C3H17Na2O11P

>  <MolWeight> (532)
306.113781

>  <Cat> (532)
S3620

>  <Name> (532)
¦Â-Glycerophosphate sodium salt hydrate

>  <Synonyms> (532)
N/A

>  <Target> (532)
phosphotase

>  <Form> (532)
sodium salt hydrate

>  <CAS> (532)
13408-09-8

>  <URL> (532)
http://www.selleckchem.com/products/beta-glycerophosphate-sodium-salt-hydrate.html

$$$$
Reparixin(Repertaxin).cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (533)
3495

>  <Formula> (533)
C14H21NO3S

>  <MolWeight> (533)
283.38644

>  <Cat> (533)
S8640

>  <Name> (533)
Reparixin (Repertaxin)

>  <Synonyms> (533)
N/A

>  <Target> (533)
CXCR1,CXCR2,CXCL8

>  <Form> (533)
free base

>  <CAS> (533)
266359-83-5

>  <URL> (533)
http://www.selleckchem.com/products/reparixin-repertaxin.html

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/05212113292D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.9260    1.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (534)
3506

>  <Formula> (534)
C12H8ClI

>  <MolWeight> (534)
314.54939

>  <Cat> (534)
S8639

>  <Name> (534)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (534)
N/A

>  <Target> (534)
NADPH oxidase

>  <Form> (534)
chloride

>  <CAS> (534)
4673-26-1

>  <URL> (534)
http://www.selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

$$$$
LYN-1604.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (535)
3507

>  <Formula> (535)
C33H45Cl4N3O2

>  <MolWeight> (535)
657.5413

>  <Cat> (535)
S8597

>  <Name> (535)
LYN-1604

>  <Synonyms> (535)
N/A

>  <Target> (535)
ULK1

>  <Form> (535)
dihydrochloride

>  <CAS> (535)
2088939-99-3(free base)

>  <URL> (535)
http://www.selleckchem.com/products/lyn-1604.html

$$$$
GNF-6231.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (536)
3508

>  <Formula> (536)
C24H25FN6O2

>  <MolWeight> (536)
448.4927032

>  <Cat> (536)
S8644

>  <Name> (536)
GNF-6231

>  <Synonyms> (536)
N/A

>  <Target> (536)
Porcupine

>  <Form> (536)
free base

>  <CAS> (536)
1243245-18-2

>  <URL> (536)
http://www.selleckchem.com/products/gnf-6231.html

$$$$
FM-381.cdx
csChFnd80/05212113292D

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JAK3

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free base

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No

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http://www.selleckchem.com/products/fm-381.html

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901751-47-1

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http://www.selleckchem.com/products/icrt3.html

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 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
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 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
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 36 41  2  0  0  0  0
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 41 43  1  0  0  0  0
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 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> (541)
3542

>  <Formula> (541)
C38H44N2O6

>  <MolWeight> (541)
624.76576

>  <Cat> (541)
S5144

>  <Name> (541)
Neferine

>  <Synonyms> (541)
(R)-1,2-Dimethoxyaporphine

>  <Target> (541)
Others

>  <Form> (541)
free base

>  <CAS> (541)
2292-16-2

>  <URL> (541)
http://www.selleckchem.com/products/neferine.html

$$$$
CA3.cdx
csChFnd80/05212113292D

 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
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    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
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   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
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   13.3110    2.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3880    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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 10 11  2  0  0  0  0
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 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
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 11 18  1  0  0  0  0
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 18 20  2  0  0  0  0
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 15 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 26 15  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 19  1  0  0  0  0
  7 32  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (542)
3549

>  <Formula> (542)
C23H27N3O5S2

>  <MolWeight> (542)
489.60758

>  <Cat> (542)
S8661

>  <Name> (542)
CA3

>  <Synonyms> (542)
N/A

>  <Target> (542)
YAP/TEAD interaction

>  <Form> (542)
free base

>  <CAS> (542)
300802-28-2

>  <URL> (542)
http://www.selleckchem.com/products/ca3.html

$$$$
S4786 S-Methyl-L-cysteine.cdx
csChFnd80/05212113292D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  1  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
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (543)
3561

>  <Formula> (543)
C4H9NO2S

>  <MolWeight> (543)
135.18476

>  <Cat> (543)
S4786

>  <Name> (543)
S-Methyl-L-cysteine

>  <Synonyms> (543)
 S-Methylcysteine

>  <Target> (543)
Others

>  <Form> (543)
free base

>  <CAS> (543)
1187-84-4

>  <URL> (543)
http://www.selleckchem.com/products/s-methyl-l-cysteine.html

$$$$
IPI-3063.cdx
csChFnd80/05212113292D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
    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
    3.6373    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
    4.8497    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   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    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  7  1  0  0  0  0
 14 17  2  0  0  0  0
 13 18  1  0  0  0  0
  9 19  1  0  0  0  0
 11 20  2  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  6  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  1  0  0  0  0
 28 34  1  0  0  0  0
 32 33  3  0  0  0  0
M  END
>  <Mol_ID> (544)
3565

>  <Formula> (544)
C25H25N7O2

>  <MolWeight> (544)
455.5117

>  <Cat> (544)
S7335

>  <Name> (544)
IPI-3063

>  <Synonyms> (544)
N/A

>  <Target> (544)
p110¦Ä

>  <Form> (544)
free base

>  <CAS> (544)
1425043-73-7

>  <URL> (544)
http://www.selleckchem.com/products/ipi-3063.html

$$$$
S5115 Sodium L-ascorbyl-2-phosphate.cdx
csChFnd80/05212113292D

 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> (545)
3577

>  <Formula> (545)
C6H6Na3O9P

>  <MolWeight> (545)
322.049511

>  <Cat> (545)
S5115

>  <Name> (545)
Sodium L-ascorbyl-2-phosphate

>  <Synonyms> (545)
Sodium ascorbyl monophosphate, Sodium ascorbyl phosphate

>  <Target> (545)
Others

>  <Form> (545)
sodium salt

>  <CAS> (545)
66170-10-3

>  <URL> (545)
http://www.selleckchem.com/products/sodium-l-ascorbyl-2-phosphate.html

$$$$
PF-06651600.cdx
csChFnd80/05212113292D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  1  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
    3.6373    4.2000    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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   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
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (546)
3580

>  <Formula> (546)
C15H19N5O

>  <MolWeight> (546)
285.34426

>  <Cat> (546)
S8538

>  <Name> (546)
PF-06651600

>  <Synonyms> (546)
N/A

>  <Target> (546)
JAK3 

>  <Form> (546)
free base

>  <CAS> (546)
1792180-81-4

>  <URL> (546)
http://www.selleckchem.com/products/pf-06651600.html

$$$$
NGP 555.cdx
csChFnd80/05212113292D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.8205    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    0.5912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.3078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    0.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368    4.2218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6736    5.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9736    6.4746    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6042    6.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0659    5.1159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6353    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8124    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3819    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7742    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5971    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0277    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8506    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3436    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5590    0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1666    0.4390    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
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 11 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  1  0  0  0  0
 18  9  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (547)
3599

>  <Formula> (547)
C23H23FN4S

>  <MolWeight> (547)
406.5189232

>  <Cat> (547)
S8603

>  <Name> (547)
NGP 555

>  <Synonyms> (547)
N/A

>  <Target> (547)
¦Ã-secretase

>  <Form> (547)
free base

>  <CAS> (547)
1304630-27-0

>  <URL> (547)
http://www.selleckchem.com/products/npg-555.html

$$$$
S3989 L-Hisidine.cdx
csChFnd80/05212113292D

 11 11  0  0  0  0  0  0  0  0999 V2000
    5.8529    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4282    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    2.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8529    3.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654    1.6835    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  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (548)
3600

>  <Formula> (548)
C6H9N3O2

>  <MolWeight> (548)
155.15456

>  <Cat> (548)
S3989

>  <Name> (548)
L-Hisidine

>  <Synonyms> (548)
Glyoxaline-5-alanine

>  <Target> (548)
Others

>  <Form> (548)
free base

>  <CAS> (548)
71-00-1

>  <URL> (548)
http://www.selleckchem.com/products/l-hisidine.html

$$$$
2-D08.cdx
csChFnd80/05212113292D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    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
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (549)
3606

>  <Formula> (549)
C15H10O5

>  <MolWeight> (549)
270.2369

>  <Cat> (549)
S8696

>  <Name> (549)
2-D08
2-D08

>  <Synonyms> (549)
2',3',4'-trihydroxy flavone

>  <Target> (549)
c-RET,SUMO,TAM Receptor,IL Receptor,PI3K,VEG

>  <Form> (549)
free base

>  <CAS> (549)
144707-18-6

>  <URL> (549)
http://selleckchem.com/products/2-d08.html

$$$$
INCB39110 (Itacitinib).cdx
csChFnd80/05212113292D

 40 45  0  0  0  0  0  0  0  0999 V2000
    0.0108    2.1093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    0.2477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845    1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704    2.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785    5.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562    6.3488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562    6.3596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    5.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878    7.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140    6.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457    7.7696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    8.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616    8.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    9.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758   11.0889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1301    7.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027    6.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    7.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8989    8.3944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0263    9.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6419    9.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2834    8.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1559    7.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7952    9.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6441    6.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5167    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9011    5.3183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4130    6.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5404    7.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0049    3.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7018    4.3188    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3080    3.2951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4931    2.5039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2597    5.9966    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  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  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
 18 15  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 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 29  1  0  0  0  0
 32 36  1  0  0  0  0
 31 40  1  0  0  0  0
 20 21  3  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
M  END
>  <Mol_ID> (550)
3636

>  <Formula> (550)
C26H23F4N9O

>  <MolWeight> (550)
553.5141328

>  <Cat> (550)
S7812

>  <Name> (550)
Itacitinib (INCB39110)

>  <Synonyms> (550)
N/A

>  <Target> (550)
JAK

>  <Form> (550)
free base

>  <CAS> (550)
1334298-90-6

>  <URL> (550)
http://selleckchem.com/produ-------------------cts/itacitinib-incb39110.html

$$$$
IWP-O1.cdx
csChFnd80/05212113292D

 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
    3.3892    0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7842    0.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0032    1.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152    2.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334    4.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809    4.7791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618    6.1618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7791    6.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435    5.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6239    4.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8322    4.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0404    4.1457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8322    6.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2486    4.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4610    4.1433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4610    6.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2486    6.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8817    6.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0941    6.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3066    6.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3066    8.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0941    9.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8817    8.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    6.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    5.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    3.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638    3.6082    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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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 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
 13 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 13  1  0  0  0  0
M  END
>  <Mol_ID> (551)
3639

>  <Formula> (551)
C26H20N6O

>  <MolWeight> (551)
432.4766

>  <Cat> (551)
S8645

>  <Name> (551)
IWP-O1

>  <Synonyms> (551)
N/A

>  <Target> (551)
Wnt/beta-catenin

>  <Form> (551)
free base

>  <CAS> (551)
2074607-48-8

>  <URL> (551)
http://selleckchem.com/products/iwp-O1.html

$$$$
S4862 Squalene.cdx
csChFnd80/05212113292D

 30 29  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
    6.0622    0.0000    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
   10.9119    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
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    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
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 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
 18 20  1  0  0  0  0
 19 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
 23 25  1  0  0  0  0
 24 26  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
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (552)
3668

>  <Formula> (552)
C30H50

>  <MolWeight> (552)
410.718

>  <Cat> (552)
S4862

>  <Name> (552)
Squalene

>  <Synonyms> (552)
Spinacene, Supraene, trans-Squalene

>  <Target> (552)
Others

>  <Form> (552)
free base

>  <CAS> (552)
 111-02-4

>  <URL> (552)
http://selleckchem.com/products/squalene.html

$$$$
S4970 Nerol.cdx
csChFnd80/05212113292D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (553)
3673

>  <Formula> (553)
C10H18O

>  <MolWeight> (553)
154.24932

>  <Cat> (553)
S4970

>  <Name> (553)
Nerol

>  <Synonyms> (553)
Cis-Geraniol, Neryl alcohol

>  <Target> (553)
Others

>  <Form> (553)
free base

>  <CAS> (553)
106-25-2

>  <URL> (553)
http://selleckchem.com/products/nerol.html

$$$$
Tenalisib (RP6530).cdx
csChFnd80/05212113292D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   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
    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    9.1000    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
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    9.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
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 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
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 25 19  1  0  0  0  0
 12 26  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 12  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (554)
3683

>  <Formula> (554)
C23H18FN5O2

>  <MolWeight> (554)
415.4197232

>  <Cat> (554)
S8672

>  <Name> (554)
Tenalisib (RP6530)

>  <Synonyms> (554)
N/A

>  <Target> (554)
PI3K

>  <Form> (554)
free base

>  <CAS> (554)
1639417-53-0

>  <URL> (554)
http://selleckchem.com/products/tenalisib-rp6530.html

$$$$
AS1517499.cdx
csChFnd80/05212113292D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    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
    2.4249    4.2000    0.0000 Cl  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
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    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 20  1  0  0  0  0
M  END
>  <Mol_ID> (555)
3684

>  <Formula> (555)
C20H20ClN5O2

>  <MolWeight> (555)
397.8581

>  <Cat> (555)
S8685

>  <Name> (555)
AS1517499

>  <Synonyms> (555)
N/A

>  <Target> (555)
STAT

>  <Form> (555)
free base

>  <CAS> (555)
919486-40-1

>  <URL> (555)
http://selleckchem.com/products/as1517499.html

$$$$
S3880 Schisantherin A.cdx
csChFnd80/05212113292D

 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
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    6.4003    2.3949    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    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> (556)
3715

>  <Formula> (556)
C30H32O9

>  <MolWeight> (556)
536.56968

>  <Cat> (556)
S3880

>  <Name> (556)
Schisantherin A

>  <Synonyms> (556)
Gomisin C, Schisanwilsonin H, Arisanschinin K

>  <Target> (556)
OX Receptor

>  <Form> (556)
free base

>  <CAS> (556)
58546-56-8

>  <URL> (556)
http://selleckchem.com/products/schisantherin-a.html

$$$$
S5060 Metadoxine.cdx
csChFnd80/05212113292D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6360    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    2.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    4.9008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    2.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2099    3.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9975    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2503    2.6678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6150    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9761    4.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7229    3.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6810    1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2887    1.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6015    1.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  8  1  1  0  0  0  0
  5  2  2  0  0  0  0
  7  2  1  0  0  0  0
  6  3  2  0  0  0  0
  3  5  1  0  0  0  0
  9  4  1  0  0  0  0
  6  4  1  0  0  0  0
 12  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 18 14  2  0  0  0  0
 20 14  1  0  0  0  0
 15 16  1  6  0  0  0
 19 15  1  0  0  0  0
 17 16  2  0  0  0  0
 21 16  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (557)
3726

>  <Formula> (557)
C13H18N2O6

>  <MolWeight> (557)
298.29182

>  <Cat> (557)
S5060

>  <Name> (557)
 Metadoxine

>  <Synonyms> (557)
Metadoxil, Metasin, pyridoxine-pyrrolidone carboxylat

>  <Target> (557)
Others

>  <Form> (557)
salt

>  <CAS> (557)
74536-44-0

>  <URL> (557)
http://selleckchem.com/products/metadoxine.html

$$$$
S5312  Urolithin A.cdx
csChFnd80/05212113292D

 17 19  0  0  0  0  0  0  0  0999 V2000
    6.0494    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6245    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0327    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2490    5.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2576    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    3.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4572    6.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  2  7  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  2  0  0  0  0
  5 15  2  0  0  0  0
 12 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (558)
3744

>  <Formula> (558)
C13H8O4

>  <MolWeight> (558)
228.20022

>  <Cat> (558)
S5312

>  <Synonyms> (558)
3,8-Dihydroxy Urolithin; 2',7-Dihydroxy-3,4-benzocoumarin

>  <Target> (558)
Autophagy

>  <Form> (558)
free base

>  <CAS> (558)
1143-70-0

>  <URL> (558)
http://selleckchem.com/products/urolithin-a.html

$$$$
S5243 Ruxolitinib  Phosphate.cdx
csChFnd80/05212113292D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    6.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    6.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    7.4831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1678    8.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    7.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    9.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   11.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   10.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    9.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    8.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726    9.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1591    2.8229    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.1591    1.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640    2.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1591    4.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5542    2.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 14 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (559)
3755

>  <Formula> (559)
C17H21N6O4P

>  <MolWeight> (559)
404.360201

>  <Cat> (559)
S5243

>  <Name> (559)
Ruxolitinib Phosphate

>  <Synonyms> (559)
INCB018424, INC424

>  <Target> (559)
JAK

>  <Form> (559)
phosphate 

>  <CAS> (559)
1092939-17-7

>  <URL> (559)
http://selleckchem.com/products/ruxolitinib-phosphate.html

$$$$
S5313 SC66.cdx
csChFnd80/05212113292D

 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
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (560)
3761

>  <Formula> (560)
C18H16N2O

>  <MolWeight> (560)
276.33244

>  <Cat> (560)
S5313

>  <Name> (560)
SC66

>  <Synonyms> (560)
N/A

>  <Target> (560)
Akt

>  <Form> (560)
free base

>  <CAS> (560)
871361-88-5

>  <URL> (560)
http://selleckchem.com/products/sc66.html

$$$$
S5314 HTHQ.cdx
csChFnd80/05212113292D

 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
    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
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 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 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
    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
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (561)
3762

>  <Formula> (561)
C15H24O2

>  <MolWeight> (561)
236.34986

>  <Cat> (561)
S5314

>  <Name> (561)
HTHQ(1-O-Hexyl-2,3,5-trimethylhydroquinone)

>  <Synonyms> (561)
N/A

>  <Target> (561)
Others

>  <CAS> (561)
148081-72-5

>  <URL> (561)
http://selleckchem.com/products/hthq-1-o-hexyl-2-3-5-trimethylhydroquinone.html

$$$$
S5317 UK 5099.cdx
csChFnd80/05212113292D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.0509    9.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5509    7.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866    7.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1729   10.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4290    9.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    3.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814    5.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571    6.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    5.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    6.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    4.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1882    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497    1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841    0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893    1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5551    2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290    6.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070    5.7070    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
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
  9 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  6 15  1  0  0  0  0
  3  8  1  0  0  0  0
 21 22  3  0  0  0  0
  2 21  1  0  0  0  0
M  END
>  <Mol_ID> (562)
3764

>  <Formula> (562)
C18H12N2O2

>  <MolWeight> (562)
288.30008

>  <Cat> (562)
S5317

>  <Name> (562)
UK 5099

>  <Synonyms> (562)
N/A

>  <Target> (562)
Others

>  <CAS> (562)
56396-35-1

>  <URL> (562)
http://selleckchem.com/products/uk5099.html

$$$$
S5343 Vanillic acid.cdx
csChFnd80/05212113292D

 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> (563)
3796

>  <Formula> (563)
C8H8O4

>  <MolWeight> (563)
168.14672

>  <Cat> (563)
S5343

>  <Name> (563)
Vanillic acid

>  <Synonyms> (563)
4-hydroxy-3-methoxybenzoic acid

>  <Target> (563)
Others

>  <Form> (563)
free base

>  <CAS> (563)
121-34-6

>  <URL> (563)
http://selleckchem.com/products/vanillic-acid.html

$$$$
bpV (HOpic).cdx
csChFnd80/05212113292D

 18 19  0  0  0  0  0  0  0  0999 V2000
   13.5013    3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7137    1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9261    1.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9261    3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7137    3.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2576    1.3197    0.0000 V   0  1  0  0  0  0  0  0  0  0  0  0
   18.0805    2.4523    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.2576    3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    4.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5740    1.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2973    0.8461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.8603    0.0561    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.6374    1.5568    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.5711    0.8351    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7222   22.7687    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7687    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
  7 12  2  0  0  0  0
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 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (564)
3820

>  <Formula> (564)
C6H4K2NO8V

>  <MolWeight> (564)
347.23596

>  <Cat> (564)
S8651

>  <Name> (564)
bpV (HOpic)

>  <Synonyms> (564)
Bisperoxovanadium(HOpic)

>  <Target> (564)
PTEN

>  <Form> (564)
potassium 

>  <CAS> (564)
722494-26-0

>  <URL> (564)
http://selleckchem.com/products/bpv-hopic.html

$$$$
PK11007.cdx
csChFnd80/05212113292D

 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> (565)
3826

>  <Formula> (565)
C6H5ClN2O4S

>  <MolWeight> (565)
236.6329

>  <Cat> (565)
S8728

>  <Name> (565)
PK11007

>  <Synonyms> (565)
N/A

>  <Target> (565)
p53

>  <Form> (565)
free base

>  <CAS> (565)
38275-34-2

>  <URL> (565)
http://selleckchem.com/products/pk11007.html

$$$$
S3792 Guggulsterone E&Z.cdx
csChFnd80/05212113292D

 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
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    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
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    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> (566)
3828

>  <Formula> (566)
C21H28O2

>  <MolWeight> (566)
312.44582

>  <Cat> (566)
S3792

>  <Name> (566)
Guggulsterone E&Z

>  <Synonyms> (566)
N/A

>  <Target> (566)
FXR

>  <Form> (566)
free base

>  <CAS> (566)
95975-55-6

>  <URL> (566)
http://selleckchem.com/products/guggulsterone.html

$$$$
S5137 O-Phospho-L-serine.cdx
csChFnd80/05212113292D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    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
    0.5124    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.3124    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
    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  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  7  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (567)
3845

>  <Formula> (567)
C3H8NO6P

>  <MolWeight> (567)
185.072481

>  <Cat> (567)
S5137

>  <Name> (567)
O-Phospho-L-serine

>  <Synonyms> (567)
Dexfosfoserine

>  <Target> (567)
GluR

>  <Form> (567)
free base

>  <CAS> (567)
407-41-0

>  <URL> (567)
http://selleckchem.com/products/o-phospho-l-serine.html

$$$$
S5325 Nitisinone.cdx
csChFnd80/05212113292D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    5.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2748    6.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.1126    0.0000 O   0  5  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  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (568)
3849

>  <Formula> (568)
C14H10F3NO5

>  <MolWeight> (568)
329.2281096

>  <Cat> (568)
S5325

>  <Name> (568)
Nitisinone

>  <Synonyms> (568)
N/A

>  <Target> (568)
Others

>  <Form> (568)
free base

>  <CAS> (568)
104206-65-7

>  <URL> (568)
http://selleckchem.com/products/nitisinone.html

$$$$
S5364 DY131.cdx
csChFnd80/05212113292D

 23 24  0  0  0  0  0  0  0  0999 V2000
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    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
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    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
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    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 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
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    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  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
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (569)
3872

>  <Formula> (569)
C18H21N3O2

>  <MolWeight> (569)
311.37824

>  <Cat> (569)
S5364

>  <Name> (569)
DY131

>  <Synonyms> (569)
N/A

>  <Target> (569)
Estrogen/progestogen Receptor

>  <Form> (569)
free base

>  <CAS> (569)
95167-41-2

>  <URL> (569)
http://selleckchem.com/products/dy131.html

$$$$
S5383 Erucic acid.cdx
csChFnd80/05212113292D

 24 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    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
    9.6995    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
   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
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  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (570)
3885

>  <Formula> (570)
C22H42O2

>  <MolWeight> (570)
338.56768

>  <Cat> (570)
S5383

>  <Name> (570)
Erucic acid

>  <Synonyms> (570)
cis-13-docosenoic acid

>  <Target> (570)
Others

>  <Form> (570)
free base

>  <CAS> (570)
112-86-7

>  <URL> (570)
http://selleckchem.com/products/erucic-acid.html

$$$$
S5439 5-Bromoindole.cdx
csChFnd80/05212113292D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.6292    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    0.2576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    0.0000    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
    4.9677    2.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7862    1.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8093    0.0000 Br  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (571)
3910

>  <Formula> (571)
C8H6BrN

>  <MolWeight> (571)
196.04394

>  <Cat> (571)
S5439

>  <Name> (571)
5-Bromoindole

>  <Synonyms> (571)
N/A

>  <Target> (571)
GSK-3

>  <Form> (571)
free base

>  <CAS> (571)
10075-50-0

>  <URL> (571)
http://selleckchem.com/products/5-bromoindole.html

$$$$
S5454 Saikosaponin D.cdx
csChFnd80/05212113292D

 60 67  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.1933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2167    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4269    2.0966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
    7.2668    2.0888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4745    2.7842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4801    4.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2673    4.8862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.6808    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1046    2.0888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1052    4.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9199    3.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5613    4.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8851    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 31  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
  4  7  1  0  0  0  0
 15 14  1  1  0  0  0
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  1  2  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
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 35 36  1  0  0  0  0
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 16 20  1  0  0  0  0
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 19 17  1  0  0  0  0
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 17 18  1  0  0  0  0
  1 40  1  6  0  0  0
 19 20  1  0  0  0  0
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  1  6  1  0  0  0  0
  3 42  1  6  0  0  0
  2  3  1  0  0  0  0
  9 43  1  6  0  0  0
  3  4  1  0  0  0  0
 10 44  1  6  0  0  0
  4  5  1  0  0  0  0
 20 45  1  6  0  0  0
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 20 21  1  0  0  0  0
 28 47  1  6  0  0  0
 21 22  1  0  0  0  0
 30 48  1  6  0  0  0
 22 24  1  0  0  0  0
 12 49  1  1  0  0  0
 23 24  1  0  0  0  0
 16 50  1  1  0  0  0
  5  6  1  0  0  0  0
 19 51  1  1  0  0  0
  8 13  1  0  0  0  0
 24 52  1  1  0  0  0
  9 10  1  0  0  0  0
 27 53  1  1  0  0  0
 10 11  1  0  0  0  0
 32 54  1  1  0  0  0
 53 54  1  0  0  0  0
 23 26  1  0  0  0  0
 31 55  1  1  0  0  0
 24 28  1  0  0  0  0
 35 56  1  0  0  0  0
 27 25  1  0  0  0  0
 35 57  1  0  0  0  0
 25 26  2  0  0  0  0
 38 58  1  0  0  0  0
 27 28  1  0  0  0  0
 16 59  1  0  0  0  0
 11 12  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
>  <Mol_ID> (572)
3918

>  <Formula> (572)
C42H68O13

>  <MolWeight> (572)
780.98152

>  <Cat> (572)
S5454

>  <Name> (572)
Saikosaponin D

>  <Synonyms> (572)
N/A

>  <Target> (572)
ATPase

>  <Form> (572)
free base

>  <CAS> (572)
20874-52-6

>  <URL> (572)
http://selleckchem.com/products/saikosaponin-d.html

$$$$
S5456 Isobavachalcone.cdx
csChFnd80/05212113292D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2942    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2942    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5155    1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7237    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6313    1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9320    1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    4.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4104    2.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1404    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3613    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1404    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    0.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3613    4.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5761    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8414    4.1879    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
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  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
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
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 18 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (573)
3920

>  <Formula> (573)
C20H20O4

>  <MolWeight> (573)
324.3704

>  <Cat> (573)
S5456

>  <Name> (573)
Isobavachalcone

>  <Synonyms> (573)
Corylifolinin

>  <Target> (573)
Anti-infection

>  <Form> (573)
free base

>  <CAS> (573)
20784-50-3

>  <URL> (573)
http://selleckchem.com/products/isobavachalcone.html

$$$$
S5457 Curculigoside.cdx
csChFnd80/05212113292D

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   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
    0.0000    6.3000    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    8.4000    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    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    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
  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
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  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
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 21 18  1  1  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 22  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  6  0  0  0
 26 29  1  0  0  0  0
 26 30  1  1  0  0  0
 27 31  1  1  0  0  0
 27 29  1  0  0  0  0
 29 32  1  6  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (574)
3921

>  <Formula> (574)
C22H26O11

>  <MolWeight> (574)
466.43524

>  <Cat> (574)
S5457

>  <Name> (574)
Curculigoside

>  <Synonyms> (574)
Curculigoside A

>  <Target> (574)
Immunology & Inflammation related

>  <Form> (574)
free base

>  <CAS> (574)
85643-19-2

>  <URL> (574)
http://selleckchem.com/products/curculigoside.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/05212113292D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2618    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4674    0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689    4.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1572    4.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7210    3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9417    3.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3787    5.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9821    5.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8884    0.0006    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
   13.2093    6.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7998    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
    1.2124    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2 19  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5  9  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 18  2  0  0  0  0
  8 10  1  0  0  0  0
 11  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  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
 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
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (575)
3928

>  <Formula> (575)
C20H16O5

>  <MolWeight> (575)
336.33804

>  <Cat> (575)
S5464

>  <Name> (575)
Psoralidin

>  <Synonyms> (575)
N/A

>  <Target> (575)
Estrogen/progestogen Receptor

>  <Form> (575)
free base

>  <CAS> (575)
18642-23-4

>  <URL> (575)
http://selleckchem.com/products/psoralidin.html

$$$$
S5516 Ellagic Acid, Dihydrate.cdx
csChFnd80/05212113292D

 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> (576)
3945

>  <Formula> (576)
C14H8O9

>  <MolWeight> (576)
320.20792

>  <Cat> (576)
S5516

>  <Name> (576)
Ellagic Acid hydrate

>  <Synonyms> (576)
N/A

>  <Target> (576)
Casein Kinase

>  <Form> (576)
monohydrate 

>  <CAS> (576)
 314041-08-2

>  <URL> (576)
http://selleckchem.com/products/ellagic-acid-hydrate.html

$$$$
S5521 Eosin Y Disodium Trihydrate.cdx
csChFnd80/05212113292D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.0714    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8590    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2839    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9388    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8590    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2839    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4963    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5694    2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7714    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    6.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    6.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4963    6.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7087    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346    0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5943    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4341    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    7.4870    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    3.2870    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.7087    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4963    7.4870    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.9212    3.2870    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0652    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    6.0870    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.9212    6.0870    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0716    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.2125    6.1066    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  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  2  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  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 13  1  0  0  0  0
  9 17  2  0  0  0  0
 10 18  1  0  0  0  0
 10 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 21  1  0  0  0  0
 16 24  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 24  1  0  0  0  0
 18 27  2  0  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (577)
3949

>  <Formula> (577)
C20H6Br4Na2O5

>  <MolWeight> (577)
691.85418

>  <Cat> (577)
S5521

>  <Name> (577)
Eosin Y Disodium

>  <Synonyms> (577)
N/A

>  <Target> (577)
Others

>  <Form> (577)
disodium salt

>  <CAS> (577)
17372-87-1

>  <URL> (577)
http://selleckchem.com/products/eosin-y-disodium.html

$$$$
S5554 Lanatoside C.cdx
csChFnd80/05212113292D

 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> (578)
3968

>  <Formula> (578)
C49H76O20

>  <MolWeight> (578)
985.11574

>  <Cat> (578)
S5554

>  <Name> (578)
Lanatoside C

>  <Synonyms> (578)
N/A

>  <Target> (578)
ATPase

>  <Form> (578)
free base

>  <CAS> (578)
17575-22-3

>  <URL> (578)
http://selleckchem.com/products/lanatoside-c.html

$$$$
S5579 Chelidonic acid.cdx
csChFnd80/05212113292D

 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> (579)
3985

>  <Formula> (579)
C7H4O6

>  <MolWeight> (579)
184.10306

>  <Cat> (579)
S5579

>  <Name> (579)
Chelidonic acid

>  <Synonyms> (579)
Jerva acid, Jervaic acid, ¦Ã-Pyrone-2,6-dicarboxylic acid

>  <Target> (579)
Immunology & Inflammation related

>  <Form> (579)
free base

>  <CAS> (579)
99-32-1

>  <URL> (579)
http://selleckchem.com/products/chelidonic-acid.html

$$$$
S5584 Citronellol.cdx
csChFnd80/05212113292D

 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> (580)
3989

>  <Formula> (580)
C10H20O

>  <MolWeight> (580)
156.2652

>  <Cat> (580)
S5584

>  <Name> (580)
Citronellol

>  <Synonyms> (580)
dihydrogeraniol, (¡À)-¦Â-Citronellol

>  <Target> (580)
Others

>  <Form> (580)
free base

>  <CAS> (580)
106-22-9

>  <URL> (580)
http://selleckchem.com/products/citronellol.html

$$$$
S5588 Creatine.cdx
csChFnd80/05212113292D

  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
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    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> (581)
3993

>  <Formula> (581)
C4H9N3O2

>  <MolWeight> (581)
131.13316

>  <Cat> (581)
S5588

>  <Name> (581)
Creatine

>  <Synonyms> (581)
Methylguanidoacetic acid

>  <Target> (581)
Others

>  <Form> (581)
free base

>  <CAS> (581)
57-00-1

>  <URL> (581)
http://selleckchem.com/products/creatine.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/05212113292D

 26 27  0  0  0  0  0  0  0  0999 V2000
    9.6999    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7209    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8708    6.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8386    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1411    5.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1344    4.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8386    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3536    6.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    6.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0457    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5685    5.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    7.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2555    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0457    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7798    6.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5685    4.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    8.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    7.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    8.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    7.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  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
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
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 13 18  1  0  0  0  0
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 20 22  1  0  0  0  0
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 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (582)
4014

>  <Formula> (582)
C20H18O6

>  <MolWeight> (582)
354.35332

>  <Cat> (582)
S3934

>  <Name> (582)
Acetyl Resveratrol

>  <Synonyms> (582)
N/A

>  <Target> (582)
Sirt12

>  <Form> (582)
free base

>  <CAS> (582)
42206-94-0

>  <URL> (582)
http://selleckchem.com/products/.html

$$$$
S5265 TBB.cdx
csChFnd80/05212113292D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6325    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700    2.7954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927    3.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927    1.6743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    5.5909    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3902    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2006    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  8  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  2  1  0  0  0  0
  6  3  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
>  <Mol_ID> (583)
4028

>  <Formula> (583)
C6HBr4N3

>  <MolWeight> (583)
434.70824

>  <Cat> (583)
S5265

>  <Name> (583)
TBB

>  <Synonyms> (583)
4,5,6,7-tetrabromobenzotriazole 

>  <Target> (583)
Casein Kinase

>  <CAS> (583)
17374-26-4

>  <URL> (583)
http://selleckchem.com/products/tbb.html

$$$$
S5369 Ethoxyquin.cdx
csChFnd80/05212113292D

 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
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  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> (584)
4039

>  <Formula> (584)
C14H19NO

>  <MolWeight> (584)
217.30676

>  <Cat> (584)
S5369

>  <Name> (584)
Ethoxyquin

>  <Form> (584)
free base

>  <CAS> (584)
91-53-2

$$$$
S9374 2',5'-Dihydroxyacetophenone.cdx
csChFnd80/05212113292D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (585)
4122

>  <Formula> (585)
C8H8O3

>  <MolWeight> (585)
152.14732

>  <Cat> (585)
S9374

>  <Name> (585)
2',5'-Dihydroxyacetophenone

>  <CAS> (585)
490-78-8

$$$$
S9400 Rhynchophylline.cdx
csChFnd80/05212113292D

 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
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    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
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    6.2837    4.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5163    1.2800    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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  1  6  1  0  0  0  0
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  7  8  1  1  0  0  0
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  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
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 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> (586)
4133

>  <Formula> (586)
C22H28N2O4

>  <MolWeight> (586)
384.46872

>  <Cat> (586)
S9400

>  <Name> (586)
Rhynchophylline

>  <Form> (586)
free base

>  <CAS> (586)
76-66-4

$$$$
S9406 Sauchinone.cdx
csChFnd80/05212113292D

 29 34  0  0  0  0  0  0  0  0999 V2000
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    8.2375    3.4814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0096    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0096    5.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2375    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181    1.3973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8023    2.0992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8023    3.5079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5884    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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177931-17-8

$$$$
S9408 Beta-Elemonic.cdx
csChFnd80/05212113292D

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S9408

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free base

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28282-25-9

$$$$
S9413 Yangonin.cdx
csChFnd80/05212113292D

 19 20  0  0  0  0  0  0  0  0999 V2000
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>  <MolWeight> (589)
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>  <Cat> (589)
S9413

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free base

>  <CAS> (589)
500-62-9

$$$$
S9416 Triptonide.cdx
csChFnd80/05212113292D

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4148

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358.38508

>  <Cat> (590)
S9416

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Triptonide

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free base

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38647-11-9

$$$$
S9417 Homoplantaginin.cdx
csChFnd80/05212113292D

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$$$$
S9430 Tomatidine.cdx
csChFnd80/05212113292D

 37 41  0  0  0  0  0  0  0  0999 V2000
   10.7826    6.6746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5520    6.6746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7711    5.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7826    8.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9994    5.9737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5403    5.4928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3177    7.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7398    4.7859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9994    8.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2220    6.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3177    4.8034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7398    3.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2220    8.1580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3177    3.4128    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1011    5.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3177    6.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4213    8.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1011    2.8391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8845    4.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845    3.4128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1011    1.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675    2.7115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6675    1.3385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4509    3.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675    3.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509    0.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    2.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    1.3385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520    4.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6437    4.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3352    2.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1011    4.2122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845    2.0742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6575    1.7613    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  6  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  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
  6 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  6  0  0  0
  8 12  1  0  0  0  0
  8 32  1  6  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  1  0  0  0
 12 14  1  0  0  0  0
 13 17  1  6  0  0  0
 14 18  1  0  0  0  0
 14 33  1  6  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  1  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  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 36  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
>  <Mol_ID> (592)
4160

>  <Formula> (592)
C27H46ClNO2

>  <MolWeight> (592)
452.11264

>  <Cat> (592)
S9430

>  <Name> (592)
Tomatidine

>  <Form> (592)
free base

>  <CAS> (592)
6192-62-7

$$$$
S9432 Ginkgolic Acid.cdx
csChFnd80/05212113292D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4156    4.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    4.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    6.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0535    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4784    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6908    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9032    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9032    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6908    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4784    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0535    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
 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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (593)
4162

>  <Formula> (593)
C22H34O3

>  <MolWeight> (593)
346.50356

>  <Cat> (593)
S9432

>  <Name> (593)
Ginkgolic Acid

>  <Form> (593)
free base

>  <CAS> (593)
22910-60-7

$$$$

csChFnd80/05212113292D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6378    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.4902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    5.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9572    3.7399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    4.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    6.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725    6.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7861    4.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269    5.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    3.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    7.6925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853    2.0966    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
  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  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (594)
4181

>  <Formula> (594)
C10H14N4O2

>  <MolWeight> (594)
222.24376

>  <Cat> (594)
S5836

>  <Name> (594)
IBMX

>  <Synonyms> (594)
Isobutylmethylxanthine, 1-Methyl-3-Isobutylxanthine

>  <Target> (594)
PDE

>  <Form> (594)
Free Base

>  <CAS> (594)
28822-58-4

>  <URL> (594)
http://www.selleckchem.com/products/ibmx.html

$$$$

csChFnd80/05212113292D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4110    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    3.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3950    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    3.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    1.4027    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    4.1781    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    4.1949    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    5.5854    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (595)
4208

>  <Formula> (595)
C6H6Br6

>  <MolWeight> (595)
557.53584

>  <Cat> (595)
S5902

>  <Name> (595)
1,2,3,4,5,6-Hexabromocyclohexane

>  <Synonyms> (595)
NSC7908

>  <Target> (595)
JAK

>  <Form> (595)
Free Base

>  <CAS> (595)
1837-91-8

>  <URL> (595)
http://www.selleckchem.com/products/hexabromocyclohexane.html

$$$$

csChFnd80/05212113292D

 22 24  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
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 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
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 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
M  END
>  <Mol_ID> (596)
4209

>  <Formula> (596)
C16H15N3O3

>  <MolWeight> (596)
297.3086

>  <Cat> (596)
S5903

>  <Name> (596)
JANEX-1

>  <Synonyms> (596)
WHI-P131

>  <Target> (596)
JAK

>  <Form> (596)
Free Base

>  <CAS> (596)
202475-60-3

>  <URL> (596)
http://www.selleckchem.com/products/janex-1.html

$$$$

csChFnd80/05212113292D

 24 26  0  0  0  0  0  0  0  0999 V2000
    9.7234    6.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2915    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    4.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5243    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7299    4.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813    4.2130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    2.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0813    2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (597)
4210

>  <Formula> (597)
C16H13Br2N3O3

>  <MolWeight> (597)
455.10072

>  <Cat> (597)
S5904

>  <Name> (597)
WHI-P97

>  <Synonyms> (597)
N/A

>  <Target> (597)
JAK

>  <Form> (597)
Free Base

>  <CAS> (597)
211555-05-4

>  <URL> (597)
http://www.selleckchem.com/products/whi-p97.html

$$$$

csChFnd80/05212113292D

 18 20  0  0  0  0  0  0  0  0999 V2000
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   10.6414    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 18  2  0  0  0  0
 10 11  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (598)
4219

>  <Formula> (598)
C15H12N2O

>  <MolWeight> (598)
236.26858

>  <Cat> (598)
S5915

>  <Name> (598)
OAC2

>  <Synonyms> (598)
N/A

>  <Target> (598)
Others

>  <Form> (598)
Free Base

>  <CAS> (598)
6019-39-2

>  <URL> (598)
http://www.selleckchem.com/products/oac2.html

$$$$

csChFnd80/05212113292D

 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
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   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> (599)
4221

>  <Formula> (599)
C22H23N5O2

>  <MolWeight> (599)
389.45032

>  <Cat> (599)
S5917

>  <Name> (599)
Solcitinib

>  <Synonyms> (599)
GLPG0778, GSK2586184

>  <Target> (599)
JAK

>  <Form> (599)
Free Base

>  <CAS> (599)
1206163-45-2

>  <URL> (599)
http://www.selleckchem.com/products/solcitinib.html

$$$$

csChFnd80/05212113292D

 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
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
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 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> (600)
4223

>  <Formula> (600)
C18H22ClN5S

>  <MolWeight> (600)
375.91878

>  <Cat> (600)
S5919

>  <Name> (600)
KHS101 hydrochloride

>  <Synonyms> (600)
N/A

>  <Target> (600)
Microtubule Associat

>  <Form> (600)
hydrochloride

>  <CAS> (600)
1784282-12-7

>  <URL> (600)
http://www.selleckchem.com/products/khs101-hydrochloride.html

$$$$

csChFnd80/05212113292D

 17 16  0  0  0  0  0  0  0  0999 V2000
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   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  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
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  3 13  2  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (601)
4231

>  <Formula> (601)
C13H22O4

>  <MolWeight> (601)
242.31138

>  <Cat> (601)
S5929

>  <Name> (601)
4-Octyl Itaconate

>  <Synonyms> (601)
N/A

>  <Target> (601)
Nrf2

>  <Form> (601)
Free Base

>  <CAS> (601)
3133-16-2

>  <URL> (601)
http://www.selleckchem.com/products/4-octyl-Itaconate.html

$$$$

csChFnd80/05212113292D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (602)
4240

>  <Formula> (602)
C16H11Cl2FO2

>  <MolWeight> (602)
325.1617432

>  <Cat> (602)
S7323

>  <Name> (602)
CHF 5074

>  <Synonyms> (602)
N/A

>  <Target> (602)
Gamma-secretase

>  <Form> (602)
Free Base

>  <CAS> (602)
749269-83-8

>  <URL> (602)
http://www.selleckchem.com/products/chf-5074.html

$$$$

csChFnd80/05212113292D

 34 38  0  0  0  0  0  0  0  0999 V2000
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 22 23  1  0  0  0  0
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M  END
>  <Mol_ID> (603)
4246

>  <Formula> (603)
C23H14ClF3N6O

>  <MolWeight> (603)
482.8450696

>  <Cat> (603)
S8560

>  <Name> (603)
Seletalisib (UCB-5857)

>  <Synonyms> (603)
N/A

>  <Target> (603)
PI3K

>  <Form> (603)
Free Base

>  <CAS> (603)
1362850-20-1

>  <URL> (603)
http://www.selleckchem.com/products/seletalisib-ucb-5857.html

$$$$

csChFnd80/05212113292D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (604)
4253

>  <Formula> (604)
C14H11ClN4S2

>  <MolWeight> (604)
334.84694

>  <Cat> (604)
S8700

>  <Name> (604)
TP0427736 HCl

>  <Synonyms> (604)
N/A

>  <Target> (604)
ALK

>  <Form> (604)
hydrochloride

>  <CAS> (604)
864374-00-5

>  <URL> (604)
http://www.selleckchem.com/products/tp0427736-hcl.html

$$$$

csChFnd80/05212113292D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (605)
4260

>  <Formula> (605)
C17H20F3N7O2

>  <MolWeight> (605)
411.3816096

>  <Cat> (605)
S8738

>  <Name> (605)
Bimiralisib (PQR309)

>  <Synonyms> (605)
N/A

>  <Target> (605)
PI3K

>  <Form> (605)
Free Base

>  <CAS> (605)
1225037-39-7

>  <URL> (605)
http://www.selleckchem.com/products/pqr309-bimiralisib.html

$$$$

csChFnd80/05212113292D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (606)
4266

>  <Formula> (606)
C21H25F3N6O2

>  <MolWeight> (606)
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>  <Cat> (606)
S8752

>  <Name> (606)
leniolisib(CDZ 173)

>  <Synonyms> (606)
N/A

>  <Target> (606)
PI3K

>  <Form> (606)
Free Base

>  <CAS> (606)
1354690-24-6

>  <URL> (606)
http://www.selleckchem.com/products/leniolisib-cdz-173.html

$$$$

csChFnd80/05212113292D

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M  END
>  <Mol_ID> (607)
4271

>  <Formula> (607)
C29H24FN7O

>  <MolWeight> (607)
505.5455632

>  <Cat> (607)
S8761

>  <Name> (607)
Adavivint (SM04690)

>  <Synonyms> (607)
N/A

>  <Target> (607)
Wnt/beta-catenin

>  <Form> (607)
Free Base

>  <CAS> (607)
1467093-03-3

>  <URL> (607)
http://www.selleckchem.com/products/adavivint.html

$$$$

csChFnd80/05212113292D

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M  END
>  <Mol_ID> (608)
4273

>  <Formula> (608)
C26H23FN8O

>  <MolWeight> (608)
482.5122232

>  <Cat> (608)
S8764

>  <Name> (608)
IITZ-01

>  <Synonyms> (608)
N/A

>  <Target> (608)
Autophagy

>  <Form> (608)
Free Base

>  <CAS> (608)
1807988-47-1

>  <URL> (608)
http://www.selleckchem.com/products/iitz-01.html

$$$$
S9015 Homoharringtonine.cdx
csChFnd80/05212113292D

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M  END
>  <Mol_ID> (609)
4281

>  <Formula> (609)
C29H39NO9

>  <MolWeight> (609)
545.62126

>  <Cat> (609)
S9015

>  <Name> (609)
Homoharringtonine

>  <CAS> (609)
26833-87-4

$$$$
S9039 Albiflorin.cdx
csChFnd80/05212113292D

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39011-90-0

$$$$
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Specnuezhenide

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$$$$
S9075 Mulberroside A.cdx
csChFnd80/05212113292D

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>  <Cat> (612)
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>  <Form> (612)
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>  <CAS> (612)
102841-42-9

$$$$
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 38 41  1  1  0  0  0
M  END
>  <Mol_ID> (613)
4328

>  <Formula> (613)
C27H30O14

>  <MolWeight> (613)
578.5187

>  <Cat> (613)
S9084

>  <Name> (613)
Rhoifolin

>  <Form> (613)
free base

>  <CAS> (613)
17306-46-6

$$$$
S9085 Corynoline.cdx
csChFnd80/05212113292D

 28 33  0  0  0  0  0  0  0  0999 V2000
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (614)
4329

>  <Formula> (614)
C21H21NO5

>  <MolWeight> (614)
367.39514

>  <Cat> (614)
S9085

>  <Name> (614)
Corynoline

>  <Form> (614)
free base

>  <CAS> (614)
18797-79-0

$$$$
S9088 Calycosin-7-O-beta-D-glucoside.cdx
csChFnd80/05212113292D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2125    4.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3  8  1  6  0  0  0
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M  END
>  <Mol_ID> (615)
4332

>  <Formula> (615)
C22H22O10

>  <MolWeight> (615)
446.40408

>  <Cat> (615)
S9088

>  <Name> (615)
Calycosin-7-O-beta-D-glucoside

>  <Form> (615)
free base

>  <CAS> (615)
20633-67-4

$$$$
S9095 Senegenin.cdx
csChFnd80/05212113292D

 40 44  0  0  0  0  0  0  0  0999 V2000
    8.6534    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (616)
4339

>  <Formula> (616)
C30H45ClO6

>  <MolWeight> (616)
537.1277

>  <Cat> (616)
S9095

>  <Name> (616)
Senegenin

>  <Form> (616)
free base

>  <CAS> (616)
2469-34-3

$$$$
S9098 Dehydrodiisoeugenol.cdx
csChFnd80/05212113292D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (617)
4341

>  <Formula> (617)
C20H22O4

>  <MolWeight> (617)
326.38628

>  <Cat> (617)
S9098

>  <Name> (617)
Dehydrodiisoeugenol

>  <Form> (617)
free base

>  <CAS> (617)
2680-81-1

$$$$
S9100 Fraxinellone.cdx
csChFnd80/05212113292D

 17 19  0  0  0  0  0  0  0  0999 V2000
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$$$$
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csChFnd80/05212113292D

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$$$$
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>  <Cat> (620)
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$$$$
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$$$$
S9123 Eriodictyol.cdx
csChFnd80/05212113292D

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552-58-9

$$$$
S9125 Apigetrin.cdx
csChFnd80/05212113292D

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4363

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C21H20O10

>  <MolWeight> (623)
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>  <Cat> (623)
S9125

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Apigetrin

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>  <CAS> (623)
578-74-5

$$$$
S9126 Schizandrol B.cdx
csChFnd80/05212113292D

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58546-54-6

$$$$
S9127 Carnosol.cdx
csChFnd80/05212113292D

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5957-80-2

$$$$
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csChFnd80/05212113292D

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>  <Mol_ID> (626)
4372

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C16H18O9

>  <MolWeight> (626)
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S9136

>  <Name> (626)
Neochlorogenic acid

>  <Form> (626)
free base

>  <CAS> (626)
906-33-2

$$$$
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csChFnd80/05212113292D

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M  END
>  <Mol_ID> (627)
4377

>  <Formula> (627)
C37H40N2O6

>  <MolWeight> (627)
608.7233

>  <Cat> (627)
S9141

>  <Name> (627)
Berbamine

>  <Form> (627)
free base

>  <CAS> (627)
478-61-5

$$$$
S9170 Engeletin.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (628)
4398

>  <Formula> (628)
C21H22O10

>  <MolWeight> (628)
434.39338

>  <Cat> (628)
S9170

>  <Name> (628)
Engeletin

>  <Form> (628)
free base

>  <CAS> (628)
572-31-6

$$$$
S9172 Phellodendrine.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (629)
4400

>  <Formula> (629)
C20H24NO4+

>  <MolWeight> (629)
342.40886

>  <Cat> (629)
S9172

>  <Name> (629)
Phellodendrine

>  <Form> (629)
free base

>  <CAS> (629)
6873-13-8

$$$$
S9174 Xanthotoxol.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (630)
4402

>  <Formula> (630)
C11H6O4

>  <MolWeight> (630)
202.16294

>  <Cat> (630)
S9174

>  <Name> (630)
Xanthotoxol

>  <Form> (630)
free base

>  <CAS> (630)
2009-24-7

$$$$
S9184 Forsythoside B.cdx
csChFnd80/05212113292D

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 31 30  1  0  0  0  0
 19 32  1  0  0  0  0
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 34 35  1  0  0  0  0
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 22 18  1  1  0  0  0
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 48 50  1  1  0  0  0
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 49 52  1  6  0  0  0
 50 53  1  0  0  0  0
M  END
>  <Mol_ID> (631)
4410

>  <Formula> (631)
C34H44O19

>  <MolWeight> (631)
756.70176

>  <Cat> (631)
S9184

>  <Name> (631)
Forsythoside B

>  <Form> (631)
free base

>  <CAS> (631)
81525-13-5

$$$$
S9185 Nitidine Chloride.cdx
csChFnd80/05212113292D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.0570    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0570    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1149    4.1321    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 16  1  0  0  0  0
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 16 20  2  0  0  0  0
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 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (632)
4411

>  <Formula> (632)
C21H18ClNO4

>  <MolWeight> (632)
383.82492

>  <Cat> (632)
S9185

>  <Name> (632)
Nitidine Chloride

>  <Form> (632)
free base

>  <CAS> (632)
13063-04-2

$$$$
S9190 Oroxin B.cdx
csChFnd80/05212113292D

 42 46  0  0  0  0  0  0  0  0999 V2000
    6.0622    9.8000    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
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 10  5  1  0  0  0  0
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 16 11  1  0  0  0  0
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 23 28  1  1  0  0  0
 25 29  1  1  0  0  0
  2 30  1  0  0  0  0
 26 31  1  0  0  0  0
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 37 40  1  1  0  0  0
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 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (633)
4415

>  <Formula> (633)
C27H30O15

>  <MolWeight> (633)
594.5181

>  <Cat> (633)
S9190

>  <Name> (633)
Oroxin B

>  <Form> (633)
free base

>  <CAS> (633)
114482-86-9

$$$$

csChFnd80/05212113292D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.7688    8.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839    7.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    6.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6435    4.9499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9186    4.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  2  0  0  0  0
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  1  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 14 19  2  0  0  0  0
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 13 20  2  0  0  0  0
  3 12  2  0  0  0  0
M  END
>  <Mol_ID> (634)
4435

>  <Formula> (634)
C16H11N3O2

>  <MolWeight> (634)
277.27744

>  <Cat> (634)
S2009

>  <Name> (634)
Indirubin-3'-monoxime

>  <Synonyms> (634)
Indirubin-3'-oxime

>  <Target> (634)
CDK

>  <Form> (634)
Free Base

>  <CAS> (634)
160807-49-8

>  <URL> (634)
http://www.selleck.cn/products/indirubin-3-monoxime.html

$$$$
S9234 Schaftoside.cdx
csChFnd80/05212113292D

 40 44  0  0  0  0  0  0  0  0999 V2000
   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
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    9.8000    0.0000 C   0  0  0  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
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  1  0  0  0  0
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  5 12  2  0  0  0  0
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  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
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 17 19  2  0  0  0  0
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 14 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
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 32 33  1  0  0  0  0
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 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
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 39 40  1  0  0  0  0
 32 40  1  0  0  0  0
 21  8  1  6  0  0  0
 32 11  1  1  0  0  0
M  END
>  <Mol_ID> (635)
4445

>  <Formula> (635)
C26H28O14

>  <MolWeight> (635)
564.49212

>  <Cat> (635)
S9234

>  <Name> (635)
Schaftoside

>  <CAS> (635)
51938-32-0

$$$$

csChFnd80/05212113292D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.2124    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
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6793    1.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4678    2.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745    3.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    4.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8906    3.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964    2.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1088    1.8837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3882    2.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3234    1.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6187    3.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  1  1  0  0  0  0
  1  2  1  0  0  0  0
 19  3  2  0  0  0  0
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  7  8  2  0  0  0  0
  8 17  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 16 12  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 23 17  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (636)
4475

>  <Formula> (636)
C19H21N3O2S

>  <MolWeight> (636)
355.45394

>  <Cat> (636)
S2070

>  <Name> (636)
ISCK03

>  <Synonyms> (636)
N-(4-imidazol-1-yl phenyl)sulfonamide

>  <Target> (636)
c-Kit

>  <Form> (636)
Free Base

>  <CAS> (636)
945526-43-2

>  <URL> (636)
http://www.selleck.cn/products/isck03.html

$$$$
S9282 Isochlorogenic acid A.cdx
csChFnd80/05212113292D

 37 39  0  0  0  0  0  0  0  0999 V2000
    9.6993    4.4881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    5.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6993    3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.4881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    6.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.3881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    5.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0119    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117    1.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6333    1.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7615    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9738    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1863    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    7.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6112    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6112    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    8.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8235    7.2881    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  1  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  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  1  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
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 27 30  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 35  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (637)
4481

>  <Formula> (637)
C25H24O12

>  <MolWeight> (637)
516.45086

>  <Cat> (637)
S9282

>  <Name> (637)
Isochlorogenic acid A

>  <Form> (637)
free base

>  <CAS> (637)
2450-53-5

$$$$
S9288 Casticin.cdx
csChFnd80/05212113292D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6000    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    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    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
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 O   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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>  <CAS> (638)
479-91-4

$$$$
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csChFnd80/05212113292D

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>  <MolWeight> (639)
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>  <Cat> (639)
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>  <Name> (639)
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>  <Form> (639)
free base

>  <CAS> (639)
524-17-4

$$$$
S5640 Ethyl caffeate.cdx
csChFnd80/05212113292D

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>  <MolWeight> (640)
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>  <Cat> (640)
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>  <Name> (640)
Ethyl caffeate

>  <Target> (640)
Cox-2, iNOS, NOS II, and PGE2

>  <CAS> (640)
102-37-4

>  <URL> (640)
http://selleckchem.com/products/.html

$$$$
S9024 AKBA.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (641)
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>  <Formula> (641)
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>  <Cat> (641)
S9024

>  <Name> (641)
AKBA

>  <CAS> (641)
67416-61-9

$$$$
S9035 Isovitexin.cdx
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  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
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  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (642)
4604

>  <Formula> (642)
C21H20O10

>  <MolWeight> (642)
432.3775

>  <Cat> (642)
S9035

>  <Name> (642)
Isovitexin

>  <Form> (642)
free base

>  <CAS> (642)
29702-25-8

$$$$
S9022 20S-Ginsenoside Rg3.cdx
csChFnd80/05212113292D

 59 64  0  0  0  0  0  0  0  0999 V2000
   14.9481    8.4885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6888    7.7888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.7078    2.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9481    9.9809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.5584    7.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2417   14.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8220   13.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    1.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952    5.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9248    7.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6888   12.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6888    8.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1002    9.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4445    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2608    4.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4462   13.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0730   11.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078   10.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4146   12.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5831   10.7164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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 26  1  1  0  0  0  0
  1 40  1  6  0  0  0
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 27  2  1  0  0  0  0
  2 42  1  1  0  0  0
  3  7  1  0  0  0  0
 10  3  1  0  0  0  0
  3 13  1  6  0  0  0
  4  5  1  0  0  0  0
 28  4  1  0  0  0  0
  4 43  1  1  0  0  0
  4 11  1  0  0  0  0
  5 58  1  6  0  0  0
  5 22  1  0  0  0  0
  6 13  1  1  0  0  0
  8  6  1  0  0  0  0
 14  6  1  0  0  0  0
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 15  7  1  0  0  0  0
 12  8  1  0  0  0  0
  8 35  1  6  0  0  0
 19  9  1  0  0  0  0
 23  9  1  0  0  0  0
  9 56  1  1  0  0  0
 10 36  1  1  0  0  0
 10 17  1  0  0  0  0
 11 29  1  0  0  0  0
 16 11  1  0  0  0  0
 11 57  1  6  0  0  0
 12 37  1  1  0  0  0
 12 18  1  0  0  0  0
 21 14  1  0  0  0  0
 20 15  1  0  0  0  0
 25 16  1  0  0  0  0
 47 16  1  0  0  0  0
 48 16  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  6  0  0  0
 18 21  1  0  0  0  0
 18 39  1  6  0  0  0
 22 19  1  0  0  0  0
 19 41  1  1  0  0  0
 20 45  1  1  0  0  0
 21 46  1  1  0  0  0
 31 23  1  0  0  0  0
 23 30  1  0  0  0  0
 25 24  1  1  0  0  0
 32 25  1  0  0  0  0
 30 26  1  0  0  0  0
 29 27  1  0  0  0  0
 32 28  1  0  0  0  0
 31 44  1  1  0  0  0
 50 31  1  0  0  0  0
 31 53  1  6  0  0  0
 33 34  2  0  0  0  0
 54 33  1  0  0  0  0
 55 33  1  0  0  0  0
 34 49  1  0  0  0  0
 51 45  1  0  0  0  0
 52 46  1  0  0  0  0
 49 50  1  0  0  0  0
 23 59  1  6  0  0  0
M  END
>  <Mol_ID> (643)
4616

>  <Formula> (643)
C42H72O13

>  <MolWeight> (643)
785.01328

>  <Cat> (643)
S9022

>  <Name> (643)
20S-Ginsenoside Rg3

>  <Form> (643)
free base

>  <CAS> (643)
14197-60-5

$$$$
S9040 Maslinic acid.cdx
csChFnd80/05212113292D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.0710    3.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2863    4.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8803    4.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0710    1.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251    4.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    3.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009    2.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    3.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8803    5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    6.1056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.7264    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4401    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7264    5.4070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4401    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8630    4.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    8.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    1.9336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9563    7.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1124    5.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7547    3.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0178    9.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4299    9.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149    2.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5703    4.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    0.3642    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
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  3 10  1  0  0  0  0
  3 35  1  6  0  0  0
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  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
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 12 36  1  1  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  6  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  1  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  6  0  0  0
 21 25  1  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  2  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 29  1  0  0  0  0
 25 34  1  1  0  0  0
M  END
>  <Mol_ID> (644)
4617

>  <Formula> (644)
C30H48O4

>  <MolWeight> (644)
472.69972

>  <Cat> (644)
S9040

>  <Name> (644)
Maslinic acid

>  <Form> (644)
free base

>  <CAS> (644)
4373-41-5

$$$$
S9341 3,4-Dimethoxycinnamic acid.cdx
csChFnd80/05212113292D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2130    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    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
  7 12  1  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (645)
4634

>  <Formula> (645)
C11H12O4

>  <MolWeight> (645)
208.21058

>  <Cat> (645)
S9341

>  <Name> (645)
3,4-Dimethoxycinnamic acid

>  <Form> (645)
free base

>  <CAS> (645)
2316-26-9

$$$$
S9338 Octyl gallate.cdx
csChFnd80/05212113292D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6508    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    3.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    3.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    5.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114    4.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Formula> (646)
C15H22O5

>  <MolWeight> (646)
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>  <Cat> (646)
S9338

>  <Name> (646)
Octyl gallate

>  <Form> (646)
free base

>  <CAS> (646)
1034-01-1

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S5709 Norgestrel.cdx
csChFnd80/05212113292D

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>  <Mol_ID> (647)
4678

>  <Formula> (647)
C21H28O2

>  <MolWeight> (647)
312.44582

>  <Cat> (647)
S5709

>  <Name> (647)
Norgestrel

>  <Target> (647)
CDK

>  <Form> (647)
free base

>  <CAS> (647)
6533-00-2 

>  <URL> (647)
http://selleckchem.com/products/abemaciclib.html

$$$$

csChFnd80/05212113292D

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>  <Mol_ID> (648)
4706

>  <Formula> (648)
C13H21N5O

>  <MolWeight> (648)
263.33874

>  <Cat> (648)
S4366

>  <Name> (648)
Pinacidil 

>  <Synonyms> (648)
N/A

>  <Target> (648)
Others

>  <Form> (648)
Free Base

>  <CAS> (648)
85371-64-8

>  <URL> (648)
http://www.selleckchem.com/products/pinacidil.html

$$$$

csChFnd80/05212113292D

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>  <Mol_ID> (649)
4724

>  <Formula> (649)
C29H37N7O5S

>  <MolWeight> (649)
595.71298

>  <Cat> (649)
S5078

>  <Name> (649)
Osimertinib mesylate

>  <Synonyms> (649)
AZD9291 mesylate

>  <Target> (649)
EGFR

>  <Form> (649)
mesylate

>  <CAS> (649)
1421373-66-1

>  <URL> (649)
http://www.selleckchem.com/products/osimertinib-mesylate.html

$$$$

csChFnd80/05212113292D

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>  <Mol_ID> (650)
4735

>  <Formula> (650)
C13H12Cl2O4

>  <MolWeight> (650)
303.13798

>  <Cat> (650)
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>  <Name> (650)
Ethacrynic Acid

>  <Synonyms> (650)
N/A

>  <Target> (650)
Others

>  <Form> (650)
Free Base

>  <CAS> (650)
58-54-8

>  <URL> (650)
http://www.selleckchem.com/products/ethacrynic-acid.html

$$$$

csChFnd80/05212113292D

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   10.0939    3.4287    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6965    3.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    4.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4914    3.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    2.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
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 13 18  1  0  0  0  0
 20 21  2  0  0  0  0
 19 21  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 11 17  1  0  0  0  0
  6  8  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
  4 22  1  0  0  0  0
  2  6  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (651)
4792

>  <Formula> (651)
C16H20N7O6PS

>  <MolWeight> (651)
469.412061

>  <Cat> (651)
S5754

>  <Name> (651)
Baricitinib phosphate

>  <Synonyms> (651)
INCB-028050 phosphate, LY-3009104 phosphate 

>  <Target> (651)
JAK

>  <Form> (651)
phosphate

>  <CAS> (651)
1187595-84-1

>  <URL> (651)
http://www.selleckchem.com/products/baricitinib-phosphate.html

$$$$

csChFnd80/05212113292D

 22 24  0  0  0  0  0  0  0  0999 V2000
    8.4868    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9117    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2745    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 12 21  2  0  0  0  0
 16 21  1  0  0  0  0
 13 22  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Mol_ID> (652)
4809

>  <Formula> (652)
C17H13N3O2

>  <MolWeight> (652)
291.30402

>  <Cat> (652)
S5772

>  <Name> (652)
AS-8351

>  <Synonyms> (652)
N/A

>  <Target> (652)
Histone Demethylase

>  <Form> (652)
Free Base

>  <CAS> (652)
796-42-9

>  <URL> (652)
http://www.selleckchem.com/products/as-8351.html

$$$$

csChFnd80/05212113292D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
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  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (653)
4821

>  <Formula> (653)
C16H17BrN2S

>  <MolWeight> (653)
349.28858

>  <Cat> (653)
S5791

>  <Name> (653)
Cyclic Pifithrin-¦Á hydrobromide 

>  <Synonyms> (653)
N/A

>  <Target> (653)
p53

>  <Form> (653)
hydrobromide 

>  <CAS> (653)
511296-88-1

>  <URL> (653)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/05212113292D

 29 31  0  0  0  0  0  0  0  0999 V2000
    7.3030    3.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  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
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  2 11  1  0  0  0  0
 15 16  1  0  0  0  0
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 10 18  1  0  0  0  0
 21 22  2  0  0  0  0
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 25 26  2  0  0  0  0
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 21 24  1  0  0  0  0
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M  END
>  <Mol_ID> (654)
4839

>  <Formula> (654)
C18H19F3N2O4S2

>  <MolWeight> (654)
448.4796696

>  <Cat> (654)
S5815

>  <Name> (654)
WAY-316606

>  <Synonyms> (654)
N/A

>  <Target> (654)
Wnt/beta-catenin

>  <Form> (654)
Free Base

>  <CAS> (654)
915759-45-4

>  <URL> (654)
http://www.selleckchem.com/products/way-316606.html

$$$$

csChFnd80/05212113292D

 87 96  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (658)
4863

>  <Formula> (658)
C29H25N3O4S

>  <MolWeight> (658)
511.5915

>  <Cat> (658)
S8790

>  <Name> (658)
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>  <Synonyms> (658)
N/A

>  <Target> (658)
Nrf2

>  <Form> (658)
Free Base

>  <CAS> (658)
846557-71-9

>  <URL> (658)
http://www.selleckchem.com/products/ml385.html

$$$$

csChFnd80/05212113292D

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4864

>  <Formula> (659)
C22H21F3N6O2

>  <MolWeight> (659)
458.4363496

>  <Cat> (659)
S8801

>  <Name> (659)
CC-90003

>  <Synonyms> (659)
N/A

>  <Target> (659)
ERK

>  <Form> (659)
Free Base

>  <CAS> (659)
1621999-82-3

>  <URL> (659)
http://www.selleckchem.com/products/cc-90003.html

$$$$

csChFnd80/05212113292D

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 13  8  2  0  0  0  0
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M  END
>  <Mol_ID> (660)
4866

>  <Formula> (660)
C17H13ClN2O3

>  <MolWeight> (660)
328.74972

>  <Cat> (660)
S8813

>  <Name> (660)
LIT-927

>  <Synonyms> (660)
N/A

>  <Target> (660)
CXCR

>  <Form> (660)
Free Base

>  <CAS> (660)
2172879-52-4

>  <URL> (660)
http://www.selleckchem.com/products/lit-927.html

$$$$

csChFnd80/05212113292D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (661)
4867

>  <Formula> (661)
C17H11NO7

>  <MolWeight> (661)
341.27174

>  <Cat> (661)
S9193

>  <Name> (661)
Aristolochic acid A

>  <Synonyms> (661)
Aristolochic Acid I, Aristolochin, Aristolochine, TR 1736

>  <Target> (661)
Others

>  <Form> (661)
Free Base

>  <CAS> (661)
313-67-7

>  <URL> (661)
http://www.selleckchem.com/products/aristolochic-acid-a.html

$$$$

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M  END
>  <Mol_ID> (662)
4893

>  <Formula> (662)
C31H42O17

>  <MolWeight> (662)
686.65498

>  <Cat> (662)
S9473

>  <Name> (662)
Nuzhenide

>  <Synonyms> (662)
Specnuezhenide

>  <Target> (662)
Others

>  <Form> (662)
Free Base

>  <CAS> (662)
39011-92-2

>  <URL> (662)
http://www.selleckchem.com/products/nuzhenide.html

$$$$

csChFnd80/05212113292D

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M  END
>  <Mol_ID> (663)
4915

>  <Formula> (663)
C30H48O5

>  <MolWeight> (663)
488.69912

>  <Cat> (663)
S9514

>  <Name> (663)
Rotundic acid

>  <Synonyms> (663)
Rutundic acid

>  <Target> (663)
Others

>  <Form> (663)
Free Base

>  <CAS> (663)
20137-37-5

>  <URL> (663)
http://www.selleckchem.com/products/rotundic-acid.html

$$$$

csChFnd80/05212113292D

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M  END
>  <Mol_ID> (664)
5194

>  <Formula> (664)
C14H21N5O2S

>  <MolWeight> (664)
323.41384

>  <Cat> (664)
S8765

>  <Name> (664)
PF-04965842

>  <Synonyms> (664)
N/A

>  <Target> (664)
JAK

>  <Form> (664)
free base

>  <CAS> (664)
1622902-68-4

>  <URL> (664)
http://www.selleck.cn/products/pf-04965842.html

$$$$

csChFnd80/05212113292D

 28 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (665)
5251

>  <Formula> (665)
C18H21F2N7O

>  <MolWeight> (665)
389.4024464

>  <Cat> (665)
S8804

>  <Name> (665)
PF-06700841

>  <Synonyms> (665)
PF-841

>  <Target> (665)
JAK

>  <Form> (665)
Free Base

>  <CAS> (665)
1883299-62-4

>  <URL> (665)
http://www.selleck.cn/products/pf-06700841.html

$$$$

csChFnd80/05212113292D

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    1.2429    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4845    0.0000 C   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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  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
  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
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 11 15  1  0  0  0  0
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M  END
>  <Mol_ID> (666)
5264

>  <Formula> (666)
C15H8O6

>  <MolWeight> (666)
284.22042

>  <Cat> (666)
S2400

>  <Name> (666)
Rheic Acid

>  <Synonyms> (666)
Rhein, Monorhein, NSC 38629, Rheinic Acid

>  <Target> (666)
Immunology & Inflamm

>  <Form> (666)
Free Base

>  <CAS> (666)
478-43-3

>  <URL> (666)
http://www.selleck.cn/products/Rhein-Monorhein.html

$$$$

csChFnd80/05212113292D

 31 35  0  0  0  0  0  0  0  0999 V2000
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  2  0  0  0  0
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 29 25  1  0  0  0  0
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M  END
>  <Mol_ID> (667)
5268

>  <Formula> (667)
C23H21N5O3

>  <MolWeight> (667)
415.44454

>  <Cat> (667)
S2780

>  <Name> (667)
I-BET151 (GSK1210151A)

>  <Synonyms> (667)
N/A

>  <Target> (667)
Epigenetic Reader Do

>  <Form> (667)
Free Base

>  <CAS> (667)
1300031-49-5

>  <URL> (667)
http://www.selleck.cn/products/i-bet151-gsk1210151a.html

$$$$

csChFnd80/05212113292D

 21 22  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
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  4  8  1  0  0  0  0
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (668)
5270

>  <Formula> (668)
C13H8Cl2N2O4

>  <MolWeight> (668)
327.11962

>  <Cat> (668)
S3030

>  <Name> (668)
Niclosamide

>  <Synonyms> (668)
Niclocide

>  <Target> (668)
STAT

>  <Form> (668)
Free Base

>  <CAS> (668)
50-65-7

>  <URL> (668)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/05212113292D

 13 12  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (669)
5300

>  <Formula> (669)
C6H13NO5

>  <MolWeight> (669)
179.17112

>  <Cat> (669)
S6400

>  <Name> (669)
Glucosamine

>  <Synonyms> (669)
2-amino-2-deoxy-D-glucose

>  <Target> (669)
Others

>  <Form> (669)
Free Base

>  <CAS> (669)
3416-24-8

>  <URL> (669)
http://www.selleck.cn/products/glucosamine.html

$$$$

csChFnd80/05212113292D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 12  4  1  0  0  0  0
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 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
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 13  8  2  0  0  0  0
 10 14  1  0  0  0  0
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 31 28  1  0  0  0  0
 30 31  2  0  0  0  0
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>  <Mol_ID> (670)
5312

>  <Formula> (670)
C23H26N6O2

>  <MolWeight> (670)
418.49154

>  <Cat> (670)
S6414

>  <Name> (670)
Apilimod

>  <Synonyms> (670)
STA-5326

>  <Target> (670)
PI3K

>  <Form> (670)
Free Base

>  <CAS> (670)
541550-19-0

>  <URL> (670)
http://www.selleck.cn/products/apilimod.html

$$$$

csChFnd80/05212113292D

 42 43  0  0  0  0  0  0  0  0999 V2000
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 13  3  1  0  0  0  0
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 15  5  1  0  0  0  0
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 16  6  1  0  0  0  0
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 29  7  1  0  0  0  0
 30  7  1  0  0  0  0
 17  8  1  0  0  0  0
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M  END
>  <Mol_ID> (671)
5318

>  <Formula> (671)
C35H52O5S2

>  <MolWeight> (671)
616.91438

>  <Cat> (671)
S6420

>  <Name> (671)
AGI 10674 

>  <Synonyms> (671)
N/A

>  <Target> (671)
Others

>  <Form> (671)
Free Base

>  <CAS> (671)
216167-82-7

>  <URL> (671)
http://www.selleck.cn/products/agi-1067.html

$$$$

csChFnd80/05212113292D

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   24.2761    4.1987    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
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 18 23  1  0  0  0  0
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 32 37  1  0  0  0  0
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M  END
>  <Mol_ID> (672)
5324

>  <Formula> (672)
C29H36O15

>  <MolWeight> (672)
624.58714

>  <Cat> (672)
S6426

>  <Name> (672)
Hesperidin methylchalcone

>  <Synonyms> (672)
N/A

>  <Target> (672)
Others

>  <Form> (672)
Free Base

>  <CAS> (672)
24292-52-2

>  <URL> (672)
http://www.selleck.cn/products/.html

$$$$

csChFnd80/05212113292D

 47 49  0  0  0  0  0  0  0  0999 V2000
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 17 25  1  0  0  0  0
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 23 28  1  0  0  0  0
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 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  2  0  0  0  0
 29 35  1  0  0  0  0
 31 36  1  0  0  0  0
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 35 40  1  0  0  0  0
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 39 44  1  0  0  0  0
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M  END
>  <Mol_ID> (673)
5335

>  <Formula> (673)
C33H44N4O10

>  <MolWeight> (673)
656.72326

>  <Cat> (673)
S6441

>  <Name> (673)
Riboflavin Tetrabutyrate

>  <Synonyms> (673)
N/A

>  <Target> (673)
Others

>  <Form> (673)
Tetrabutyrate

>  <CAS> (673)
752-56-7 

>  <URL> (673)
http://www.selleck.cn/products/riboflavin-tetrabutyrate.html

$$$$

csChFnd80/05212113292D

 31 35  0  0  0  0  0  0  0  0999 V2000
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   13.6068    3.9628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9992    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5686    5.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6967    2.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0919    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7894    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7894    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0019    0.7000    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  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  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  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 17  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 19  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 29  1  0  0  0  0
  7  8  3  0  0  0  0
M  END
>  <Mol_ID> (674)
5372

>  <Formula> (674)
C23H18N6O2

>  <MolWeight> (674)
410.42802

>  <Cat> (674)
S7137

>  <Name> (674)
GLPG0634 analogue

>  <Synonyms> (674)
N/A

>  <Target> (674)
JAK

>  <Form> (674)
Free Base

>  <CAS> (674)
1206101-20-3

>  <URL> (674)
http://www.selleck.cn/products/glpg0634.html

$$$$

csChFnd80/05212113292D

 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
    5.7715   10.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673    7.7142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6367    7.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0693    6.0917    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    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
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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    2.8000    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
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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> (675)
5376

>  <Formula> (675)
C19H18N4O3

>  <MolWeight> (675)
350.37122

>  <Cat> (675)
S8684

>  <Name> (675)
Selective JAK3 inhibitor 1

>  <Synonyms> (675)
N/A

>  <Target> (675)
JAK

>  <Form> (675)
Free Base

>  <CAS> (675)
1443235-95-7

>  <URL> (675)
http://www.selleck.cn/products/selective-jak3-inhibitor-1.html

$$$$

csChFnd80/05212113292D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.8205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504    6.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645    5.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836    6.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419    5.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1025    6.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049    8.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    8.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    7.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1246    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
  4  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  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
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  7  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
 23 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
 21 32  1  0  0  0  0
M  END
>  <Mol_ID> (676)
5377

>  <Formula> (676)
C23H20FN7O

>  <MolWeight> (676)
429.4496032

>  <Cat> (676)
S8693

>  <Name> (676)
Selective PI3K¦Ä Inhibitor 1 (compound 7n)

>  <Synonyms> (676)
N/A

>  <Target> (676)
PI3K

>  <Form> (676)
Free Base

>  <CAS> (676)
2088525-31-7

>  <URL> (676)
http://www.selleck.cn/products/selective-pi3k-inhibitor-1.html

$$$$

csChFnd80/05212113292D

 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
   19.3855    7.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   13.3233   10.6564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3233    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5357    8.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1109   11.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984   10.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1109   12.7564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6860   11.3564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5396   12.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1702   13.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4702   11.8274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4070   10.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2550   12.8137    0.0000 O   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
    1.3315    9.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    8.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467    8.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    7.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    5.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5661    4.7438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    6.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620    2.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4803   12.8173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8426   14.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7442    5.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1136    4.7730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8136    5.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8769    7.0258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6831    3.4940    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
  4  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 13  7  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 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 21  1  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 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  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  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  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 20 44  1  1  0  0  0
 44 45  1  0  0  0  0
  8 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49  8  1  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <Mol_ID> (677)
5378

>  <Formula> (677)
C37H41N9O3S

>  <MolWeight> (677)
691.84494

>  <Cat> (677)
S8701

>  <Name> (677)
MK-8353 (SCH900353)

>  <Synonyms> (677)
N/A

>  <Target> (677)
ERK

>  <Form> (677)
Free Base

>  <CAS> (677)
1184173-73-6

>  <URL> (677)
http://www.selleck.cn/products/mk-8353-sch900353.html

$$$$

csChFnd80/05212113292D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.4213    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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JAK

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free base

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935666-88-9

>  <URL> (678)
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S6494

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CCCP

>  <Synonyms> (679)
Carbonyl cyanide m-chlorophenyl hydrazone

>  <Target> (679)
Others

>  <Form> (679)
free base

>  <CAS> (679)
555-60-2

>  <URL> (679)
http://www.selleck.cn/products/cccp.html

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csChFnd80/05212113292D

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6657

>  <Formula> (680)
C16H13ClN4

>  <MolWeight> (680)
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S6499

>  <Name> (680)
PF-6260933

>  <Synonyms> (680)
N/A

>  <Target> (680)
Serine/threonin kina

>  <Form> (680)
free base

>  <CAS> (680)
1811510-56-1

>  <URL> (680)
http://www.selleck.cn/products/pf-6260933.html

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 32 35  0  0  0  0  0  0  0  0999 V2000
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C22H19ClN2O6S

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S6503

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LX2343

>  <Synonyms> (681)
N/A

>  <Target> (681)
BACE

>  <Form> (681)
free base

>  <CAS> (681)
333745-53-2

>  <URL> (681)
http://www.selleck.cn/products/lx2343.html

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>  <Formula> (682)
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>  <Cat> (682)
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>  <Synonyms> (682)
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>  <Target> (682)
PI3K

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>  <CAS> (682)
1032754-81-6

>  <URL> (682)
http://www.selleck.cn/products/gne-477.html

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csChFnd80/05212113292D

 21 23  0  0  0  0  0  0  0  0999 V2000
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   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2000    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
  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
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
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 16 20  2  0  0  0  0
 19 21  2  0  0  0  0
  8 11  1  0  0  0  0
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 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (683)
6675

>  <Formula> (683)
C16H15N3O2

>  <MolWeight> (683)
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>  <Cat> (683)
S6521

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>  <Synonyms> (683)
N/A

>  <Target> (683)
JAK

>  <Form> (683)
free base

>  <CAS> (683)
21561-09-1

>  <URL> (683)
http://www.selleck.cn/products/whi-p258.html

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csChFnd80/05212113292D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
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 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  8  1  0  0  0  0
  2  6  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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  4 14  1  0  0  0  0
 20 21  1  0  0  0  0
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>  <Mol_ID> (684)
6678

>  <Formula> (684)
C23H24N2O

>  <MolWeight> (684)
344.44946

>  <Cat> (684)
S6524

>  <Name> (684)
NSC 42834

>  <Synonyms> (684)
JAK2 Inhibitor V

>  <Target> (684)
JAK

>  <Form> (684)
free base

>  <CAS> (684)
195371-52-9

>  <URL> (684)
http://www.selleck.cn/products/nsc-42834.html

$$$$

csChFnd80/05212113292D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  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 21  1  0  0  0  0
 16 21  2  0  0  0  0
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 13 16  1  0  0  0  0
  6 11  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (685)
6685

>  <Formula> (685)
C16H14N2O2S2

>  <MolWeight> (685)
330.42456

>  <Cat> (685)
S6536

>  <Name> (685)
TTP 22

>  <Synonyms> (685)
N/A

>  <Target> (685)
Casein Kinase

>  <Form> (685)
free base

>  <CAS> (685)
329907-28-0

>  <URL> (685)
http://www.selleck.cn/products/ttp-22.html

$$$$

csChFnd80/05212113292D

 31 34  0  0  0  0  0  0  0  0999 V2000
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  2  5  1  0  0  0  0
  1  2  1  0  0  0  0
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 15 22  1  0  0  0  0
  9 18  1  0  0  0  0
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  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (686)
6688

>  <Formula> (686)
C20H14Cl2FN5O2S

>  <MolWeight> (686)
478.3268632

>  <Cat> (686)
S6541

>  <Name> (686)
MTX-211

>  <Synonyms> (686)
N/A

>  <Target> (686)
EGFR

>  <Form> (686)
free base

>  <CAS> (686)
1952236-05-3

>  <URL> (686)
http://www.selleck.cn/products/mtx-211.html

$$$$

csChFnd80/05212113292D

 35 40  0  0  0  0  0  0  0  0999 V2000
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315703-52-7

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1796596-46-7

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>  <URL> (690)
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S6578

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Longdaysin

>  <Synonyms> (692)
N/A

>  <Target> (692)
Casein Kinase

>  <Form> (692)
free base

>  <CAS> (692)
1353867-91-0

>  <URL> (692)
http://www.selleck.cn/products/longdaysin.html

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6725

>  <Formula> (693)
C21H17N3O2S

>  <MolWeight> (693)
375.44358

>  <Cat> (693)
S8704

>  <Name> (693)
iCRT14

>  <Synonyms> (693)
N/A

>  <Target> (693)
Wnt/beta-catenin

>  <Form> (693)
free base

>  <CAS> (693)
677331-12-3

>  <URL> (693)
http://www.selleck.cn/products/icrt14.html

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csChFnd80/05212113292D

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>  <Mol_ID> (694)
6737

>  <Formula> (694)
C17H17BrF3N7O2S

>  <MolWeight> (694)
520.3267896

>  <Cat> (694)
S8872

>  <Name> (694)
GSK8612

>  <Synonyms> (694)
N/A

>  <Target> (694)
Serine/threonin kina

>  <Form> (694)
free base

>  <CAS> (694)
2361659-62-1

>  <URL> (694)
http://www.selleck.cn/products/gsk8612.html

$$$$

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>  <Mol_ID> (695)
6740

>  <Formula> (695)
C22H25NO3

>  <MolWeight> (695)
351.4388

>  <Cat> (695)
S2933

>  <Name> (695)
AM580

>  <Synonyms> (695)
N/A

>  <Target> (695)
Retinoid Receptor

>  <Form> (695)
Free Base

>  <CAS> (695)
102121-60-8

>  <URL> (695)
http://www.selleck.cn/products/am580.html

$$$$

csChFnd80/05212113292D

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>  <Mol_ID> (696)
6750

>  <Formula> (696)
C18H24N6O

>  <MolWeight> (696)
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>  <Cat> (696)
S6531

>  <Name> (696)
Bohemine

>  <Synonyms> (696)
N/A

>  <Target> (696)
CDK

>  <Form> (696)
Free Base

>  <CAS> (696)
189232-42-6

>  <URL> (696)
http://www.selleck.cn/products/bohemine.html

$$$$

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1675-66-7

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6956-96-3

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http://www.selleck.cn/products/dmnq.html

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118409-62-4

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Wnt/beta-catenin

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Free Base

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1638250-96-0

>  <URL> (700)
http://www.selleck.cn/products/etc-159.html

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CXCR

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897657-95-3

>  <URL> (701)
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>  <Formula> (707)
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>  <MolWeight> (707)
309.316

>  <Cat> (707)
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>  <Synonyms> (707)
N/A

>  <Target> (707)
MCT

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Free Base

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1472624-85-3

>  <URL> (707)
http://www.selleck.cn/products/7acc2.html

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 27 28  0  0  0  0  0  0  0  0999 V2000
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M  END
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6818

>  <Formula> (708)
C19H22Cl2FN5

>  <MolWeight> (708)
410.3158832

>  <Cat> (708)
S6734

>  <Name> (708)
PF-670462

>  <Synonyms> (708)
N/A

>  <Target> (708)
Casein Kinase

>  <Form> (708)
Free Base

>  <CAS> (708)
950912-80-8

>  <URL> (708)
http://www.selleck.cn/products/pf-670462.html

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csChFnd80/05212113292D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (709)
C25H26N2O5

>  <MolWeight> (709)
434.48434

>  <Cat> (709)
S6745

>  <Name> (709)
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>  <Synonyms> (709)
N/A

>  <Target> (709)
Wnt/beta-catenin

>  <Form> (709)
Free Base

>  <CAS> (709)
664993-53-7

>  <URL> (709)
http://www.selleck.cn/products/jw55.html

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 22 25  0  0  0  0  0  0  0  0999 V2000
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6832

>  <Formula> (710)
C16H17N3O2

>  <MolWeight> (710)
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>  <Cat> (710)
S6751

>  <Name> (710)
Brevianamide F

>  <Synonyms> (710)
N/A

>  <Target> (710)
Others

>  <Form> (710)
Free Base

>  <CAS> (710)
38136-70-8

>  <URL> (710)
http://www.selleck.cn/products/brevianamide-f.html

$$$$

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>  <Mol_ID> (711)
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>  <Formula> (711)
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>  <MolWeight> (711)
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>  <Cat> (711)
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>  <Synonyms> (711)
N/A

>  <Target> (711)
CXCR

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>  <CAS> (711)
473727-83-2

>  <URL> (711)
http://www.selleck.cn/products/sch-527123.html

$$$$

csChFnd80/05212113292D

 27 28  0  0  0  0  0  0  0  0999 V2000
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2101315-36-8

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http://www.selleck.cn/products/gboxin.html

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>  <Mol_ID> (713)
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>  <Formula> (713)
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N/A

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Akt

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Free Base

>  <CAS> (713)
1800070-77-2

>  <URL> (713)
http://www.selleck.cn/products/borussertib.html

$$$$

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>  <Formula> (714)
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>  <MolWeight> (714)
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>  <Cat> (714)
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>  <Name> (714)
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>  <Synonyms> (714)
N/A

>  <Target> (714)
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>  <Form> (714)
Free Base

>  <CAS> (714)
1315355-93-1

>  <URL> (714)
http://www.selleck.cn/products/ng25.html

$$$$

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6875

>  <Formula> (715)
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>  <MolWeight> (715)
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>  <Synonyms> (715)
N/A

>  <Target> (715)
TGF-beta/Smad

>  <Form> (715)
Free Base

>  <CAS> (715)
334951-90-5

>  <URL> (715)
http://www.selleck.cn/products/bibf-0775.html

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csChFnd80/05212113292D

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6876

>  <Formula> (716)
C17H18ClN5O2

>  <MolWeight> (716)
359.81012

>  <Cat> (716)
S2249

>  <Name> (716)
PF 4800567

>  <Synonyms> (716)
N/A

>  <Target> (716)
Casein Kinase

>  <Form> (716)
Free Base

>  <CAS> (716)
1188296-52-7

>  <URL> (716)
http://www.selleck.cn/products/pf-4800567.html

$$$$

csChFnd80/05212113292D

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>  <Mol_ID> (717)
6882

>  <Formula> (717)
C31H41NO4

>  <MolWeight> (717)
491.66154

>  <Cat> (717)
S6647

>  <Name> (717)
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>  <Synonyms> (717)
CDDO,RTA 401

>  <Target> (717)
Nrf2

>  <Form> (717)
Free Base

>  <CAS> (717)
218600-44-3

>  <URL> (717)
http://www.selleck.cn/products/bardoxolone.html

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csChFnd80/05212113292D

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>  <Mol_ID> (718)
6887

>  <Formula> (718)
C20H31N3O

>  <MolWeight> (718)
329.47964

>  <Cat> (718)
S6654

>  <Name> (718)
SRI-011381

>  <Synonyms> (718)
N/A

>  <Target> (718)
TGF-beta/Smad

>  <Form> (718)
Free Base

>  <CAS> (718)
1629138-41-5

>  <URL> (718)
http://www.selleck.cn/products/sri-011381.html

$$$$

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1922098-69-8

>  <URL> (719)
http://www.selleck.cn/products/ccg-222740.html

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Akt

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1402608-02-9

>  <URL> (720)
http://www.selleck.cn/products/bay1125976.html

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260413-62-5

>  <URL> (721)
http://www.selleck.cn/products/ligustroflavone.html

$$$$

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M  END
>  <Mol_ID> (722)
6922

>  <Formula> (722)
C42H72O13

>  <MolWeight> (722)
785.01328

>  <Cat> (722)
S9117

>  <Name> (722)
(20S)Ginsenoside Rg2

>  <Synonyms> (722)
N/A

>  <Target> (722)
Others

>  <Form> (722)
Free Base

>  <CAS> (722)
52286-74-5

>  <URL> (722)
http://www.selleck.cn/products/20s-ginsenoside-rg2.html

$$$$

csChFnd80/05212113292D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (723)
6931

>  <Formula> (723)
C29H28F3N5O2

>  <MolWeight> (723)
535.5601296

>  <Cat> (723)
S2213

>  <Name> (723)
AMG-47a

>  <Synonyms> (723)
N/A

>  <Target> (723)
Src

>  <Form> (723)
Free Base

>  <CAS> (723)
882663-88-9

>  <URL> (723)
http://www.selleck.cn/products/.html

$$$$

csChFnd80/05212113292D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  5 10  2  0  0  0  0
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  7  9  2  0  0  0  0
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M  END
>  <Mol_ID> (724)
6932

>  <Formula> (724)
C17H15NO3

>  <MolWeight> (724)
281.3059

>  <Cat> (724)
S2272

>  <Name> (724)
Indoprofen

>  <Synonyms> (724)
N/A

>  <Target> (724)
PDK

>  <Form> (724)
Free Base

>  <CAS> (724)
31842-01-0

>  <URL> (724)
http://www.selleck.cn/products/indoprofen.html

$$$$

csChFnd80/05212113292D

 26 27  0  0  0  0  0  0  0  0999 V2000
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  4  9  1  0  0  0  0
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M  END
>  <Mol_ID> (725)
6967

>  <Formula> (725)
C16H19Cl2N3O4S

>  <MolWeight> (725)
420.31076

>  <Cat> (725)
S8900

>  <Name> (725)
SR18662 

>  <Synonyms> (725)
N/A

>  <Target> (725)
KLF

>  <Form> (725)
Free Base

>  <CAS> (725)
no cas

>  <URL> (725)
http://www.selleckchem.com/products/sr18662.html

$$$$

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>  <MolWeight> (726)
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>  <Target> (726)
CDK

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Free Base

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2241300-51-4

>  <URL> (726)
http://www.selleckchem.com/products/as2863619.html

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>  <Mol_ID> (727)
6973

>  <Formula> (727)
C19H14BF4N3O4S

>  <MolWeight> (727)
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>  <Cat> (727)
S8947

>  <Name> (727)
SX-682

>  <Synonyms> (727)
N/A

>  <Target> (727)
CXCR

>  <Form> (727)
Free Base

>  <CAS> (727)
1648843-04-2

>  <URL> (727)
http://www.selleckchem.com/products/sx-682.html

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csChFnd80/05212113292D

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>  <Mol_ID> (728)
6974

>  <Formula> (728)
C15H11ClF3NO

>  <MolWeight> (728)
313.7021496

>  <Cat> (728)
S8951

>  <Name> (728)
TED-347

>  <Synonyms> (728)
N/A

>  <Target> (728)
Hippo pathway

>  <Form> (728)
Free Base

>  <CAS> (728)
2378626-29-8

>  <URL> (728)
http://www.selleckchem.com/products/ted-347.html

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csChFnd80/05212113292D

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>  <Mol_ID> (729)
6976

>  <Formula> (729)
C26H23N5O2

>  <MolWeight> (729)
437.49312

>  <Cat> (729)
S8961

>  <Name> (729)
Alobresib (GS-5829)

>  <Synonyms> (729)
N/A

>  <Target> (729)
Epigenetic Reader Do

>  <Form> (729)
Free Base

>  <CAS> (729)
1637771-14-2

>  <URL> (729)
http://www.selleckchem.com/products/alobresib.html

$$$$

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>  <Mol_ID> (730)
6981

>  <Formula> (730)
C16H21NO2

>  <MolWeight> (730)
259.34344

>  <Cat> (730)
S8970

>  <Name> (730)
HQNO

>  <Synonyms> (730)
2-heptyl-4-hydroxyquinoline-N-oxide

>  <Target> (730)
Others

>  <Form> (730)
Free Base

>  <CAS> (730)
341-88-8

>  <URL> (730)
http://www.selleckchem.com/products/hqno.html

$$$$

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 18 19  2  0  0  0  0
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 15 18  1  0  0  0  0
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 21 22  1  0  0  0  0
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 25 26  1  0  0  0  0
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M  END
>  <Mol_ID> (731)
6987

>  <Formula> (731)
C20H13FN4O2

>  <MolWeight> (731)
360.3412232

>  <Cat> (731)
S5183

>  <Name> (731)
PD 169316

>  <Synonyms> (731)
N/A

>  <Target> (731)
p38 MAPK

>  <Form> (731)
Free Base

>  <CAS> (731)
152121-53-4

>  <URL> (731)
http://www.selleckchem.com/products/pd-169316.html

$$$$

csChFnd80/05212113292D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 12  1  0  0  0  0
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M  END
>  <Mol_ID> (732)
7001

>  <Formula> (732)
C16H11N3O3

>  <MolWeight> (732)
293.27684

>  <Cat> (732)
S6784

>  <Name> (732)
STAT5-IN-1

>  <Synonyms> (732)
N/A

>  <Target> (732)
STAT

>  <Form> (732)
Free Base

>  <CAS> (732)
285986-31-4

>  <URL> (732)
http://www.selleckchem.com/products/stat-in-1.html

$$$$

csChFnd80/05212113292D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
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M  END
>  <Mol_ID> (733)
7003

>  <Formula> (733)
C17H11BrFN3O2

>  <MolWeight> (733)
388.1905432

>  <Cat> (733)
S6786

>  <Name> (733)
ERK5-IN-2

>  <Synonyms> (733)
N/A

>  <Target> (733)
ERK

>  <Form> (733)
Free Base

>  <CAS> (733)
1888305-96-1

>  <URL> (733)
http://www.selleckchem.com/products/erk5-in-2.html

$$$$

csChFnd80/05212113292D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (734)
7014

>  <Formula> (734)
C20H13F2N3

>  <MolWeight> (734)
333.3341264

>  <Cat> (734)
S6807

>  <Name> (734)
TA-02

>  <Synonyms> (734)
N/A

>  <Target> (734)
p38 MAPK

>  <Form> (734)
Free Base

>  <CAS> (734)
1784751-19-4

>  <URL> (734)
http://www.selleckchem.com/products/ta-02.html

$$$$

csChFnd80/05212113292D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (735)
7056

>  <Formula> (735)
C26H34N6O3S

>  <MolWeight> (735)
510.65156

>  <Cat> (735)
S0391

>  <Name> (735)
TG-89

>  <Synonyms> (735)
N/A

>  <Target> (735)
JAK

>  <Form> (735)
Free Base

>  <CAS> (735)
936091-56-4

>  <URL> (735)
http://www.selleckchem.com/products/tg-89.html

$$$$

csChFnd80/05212113292D

 18 20  0  0  0  0  0  0  0  0999 V2000
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  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
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  4  8  1  0  0  0  0
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  5  6  1  0  0  0  0
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M  END
>  <Mol_ID> (736)
7066

>  <Formula> (736)
C14H10BrNOS

>  <MolWeight> (736)
320.2043

>  <Cat> (736)
S0523

>  <Name> (736)
SB?4

>  <Synonyms> (736)
Benepali, Brenzys, Etanercept biosimilar

>  <Target> (736)
TGF-beta/Smad

>  <Form> (736)
Free Base

>  <CAS> (736)
100874-08-6

>  <URL> (736)
http://www.selleckchem.com/products/sb-4.html

$$$$

csChFnd80/05212113292D

 12 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (737)
7073

>  <Formula> (737)
C6H12N2S4

>  <MolWeight> (737)
240.43288

>  <Cat> (737)
S2431

>  <Name> (737)
Tetramethylthiuram disulfide

>  <Synonyms> (737)
Tetramethyl thiuram disulfide, Bis (dimethyldithiocarbamoyl) disulfide, Thiram, Thiuram

>  <Target> (737)
HIF

>  <Form> (737)
Free Base

>  <CAS> (737)
137-26-8

>  <URL> (737)
http://www.selleckchem.com/products/tetramethylthiuram-disulfide.html

$$$$

csChFnd80/05212113292D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (738)
7098

>  <Formula> (738)
C25H19N5S

>  <MolWeight> (738)
421.51686

>  <Cat> (738)
S7692

>  <Name> (738)
A-83-01

>  <Synonyms> (738)
N/A

>  <Target> (738)
ALK

>  <Form> (738)
Free Base

>  <CAS> (738)
909910-43-6

>  <URL> (738)
http://www.selleckchem.com/products/a-83-01.html

$$$$

csChFnd80/05212113292D

 32 37  0  0  0  0  0  0  0  0999 V2000
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7104

>  <Formula> (739)
C21H25F2N7O2

>  <MolWeight> (739)
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>  <Cat> (739)
S8784

>  <Name> (739)
PQR620

>  <Synonyms> (739)
N/A

>  <Target> (739)
mTOR

>  <Form> (739)
Free Base

>  <CAS> (739)
1927857-56-4

>  <URL> (739)
http://www.selleckchem.com/products/pqr620.html

$$$$

csChFnd80/05212113292D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (740)
7140

>  <Formula> (740)
C13H11NO5S2

>  <MolWeight> (740)
325.36014

>  <Cat> (740)
S0225

>  <Name> (740)
IMR-1A

>  <Target> (740)
Notch

>  <Form> (740)
free base

>  <CAS> (740)
331862-41-0

>  <URL> (740)
http://www.selleckchem.com/products/imr-1a.html

$$$$

csChFnd80/05212113292D

 27 30  0  0  0  0  0  0  0  0999 V2000
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free base

>  <CAS> (741)
2306178-56-1

>  <URL> (741)
http://www.selleckchem.com/products/dmx-5084.html

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free base

>  <CAS> (742)
1292310-49-6

>  <URL> (742)
http://www.selleckchem.com/products/tbk1-ikk-in-1.html

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>  <Formula> (743)
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phosphatase

>  <Form> (743)
free base

>  <CAS> (743)
1400989-25-4

>  <URL> (743)
http://www.selleckchem.com/products/sc-43.html

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>  <Formula> (744)
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292168-79-7

>  <URL> (744)
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 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (745)
7171

>  <Formula> (745)
C19H11ClN3NaO2

>  <MolWeight> (745)
371.75231

>  <Cat> (745)
S0707

>  <Name> (745)
Silmitasertib sodium salt

>  <Target> (745)
Casein Kinase

>  <Form> (745)
sodium

>  <CAS> (745)
1309357-15-0

>  <URL> (745)
http://www.selleckchem.com/products/silmitasertib-sodium-salt.html

$$$$

csChFnd80/05212113292D

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.7024    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7024    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5122    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4049    4.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931    3.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0222    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0844    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7217    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5714    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7838    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9963    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9963    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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10  1  1  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
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (746)
7176

>  <Formula> (746)
C23H40N2O3

>  <MolWeight> (746)
392.5753

>  <Cat> (746)
S0752

>  <Name> (746)
AUDA

>  <Target> (746)
Epoxide Hydrolase

>  <Form> (746)
free base

>  <CAS> (746)
479413-70-2

>  <URL> (746)
http://www.selleckchem.com/products/auda.html

$$$$

csChFnd80/05212113292D

 35 37  0  0  0  0  0  0  0  0999 V2000
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 O   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
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.3000    0.0000 O   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  2  2  0  0  0  0
  2  3  1  0  0  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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 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
 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
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (747)
7182

>  <Formula> (747)
C28H29NO6

>  <MolWeight> (747)
475.53296

>  <Cat> (747)
S0818

>  <Name> (747)
STAT3-IN-1

>  <Target> (747)
STAT

>  <Form> (747)
free base

>  <CAS> (747)
2059952-75-7

>  <URL> (747)
http://www.selleckchem.com/products/stat3-in-1.html

$$$$

csChFnd80/05212113292D

 40 43  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
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 14 20  2  0  0  0  0
 17 21  1  0  0  0  0
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 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
  1 30  1  1  0  0  0
 10 31  1  1  0  0  0
  9 32  1  1  0  0  0
 12 33  1  1  0  0  0
 21 34  1  1  0  0  0
  2 35  1  6  0  0  0
  5 36  1  6  0  0  0
 11 37  1  6  0  0  0
 17 38  1  6  0  0  0
 21 39  1  6  0  0  0
 16 40  1  6  0  0  0
M  END
>  <Mol_ID> (748)
7188

>  <Formula> (748)
C30H48O7

>  <MolWeight> (748)
520.69792

>  <Cat> (748)
S0949

>  <Name> (748)
Cucurbitacin IIb

>  <Target> (748)
STAT

>  <Form> (748)
free base

>  <CAS> (748)
50298-90-3

>  <URL> (748)
http://www.selleckchem.com/products/curcubitacin-iib.html

$$$$

csChFnd80/05212113292D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    4.8455    3.4927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (749)
7206

>  <Formula> (749)
C7H7NO2

>  <MolWeight> (749)
137.13598

>  <Cat> (749)
S3220

>  <Name> (749)
Trigonelline

>  <Target> (749)
Phospholipase (e.g. 

>  <Form> (749)
free base

>  <CAS> (749)
535-83-1

>  <URL> (749)
http://www.selleckchem.com/products/trigonelline.html

$$$$

csChFnd80/05212113292D

 13 13  0  0  0  0  0  0  0  0999 V2000
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  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (750)
7208

>  <Formula> (750)
C7H14O6

>  <MolWeight> (750)
194.18246

>  <Cat> (750)
S3223

>  <Name> (750)
L-Quebrachitol

>  <Target> (750)
TGF-beta/Smad

>  <Form> (750)
free base

>  <CAS> (750)
642-38-6

>  <URL> (750)
http://www.selleckchem.com/products/l-quebrachitol.html

$$$$

csChFnd80/05212113292D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.2310    4.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1825    4.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5405    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874    6.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0511    5.8422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.6824    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6175    5.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  9  1  1  1  0  0  0
 13  2  1  1  0  0  0
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 26  3  1  1  0  0  0
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  4 32  1  0  0  0  0
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  6 32  2  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
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  1  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  6  0  0  0
 11 14  1  0  0  0  0
 11 16  1  1  0  0  0
 12 13  1  0  0  0  0
 12 22  1  1  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  1  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  6  0  0  0
 21 25  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  2  0  0  0  0
 23 26  1  0  0  0  0
 25 26  1  0  0  0  0
 27 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (751)
7209

>  <Formula> (751)
C26H34O6

>  <MolWeight> (751)
442.54456

>  <Cat> (751)
S3224

>  <Name> (751)
Cinobufagin

>  <Target> (751)
ATM/ATR

>  <Form> (751)
free base

>  <CAS> (751)
470-37-1

>  <URL> (751)
http://www.selleckchem.com/products/cinobufagin.html

$$$$

csChFnd80/05212113292D

 28 33  0  0  0  0  0  0  0  0999 V2000
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    0.0000    6.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1826    0.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9875    2.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4759    2.2049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0511    2.2049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5564    0.1442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0511    3.6048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5079    1.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.3126    2.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6826    3.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6176    2.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  8  1  1  1  0  0  0
 24  2  1  1  0  0  0
  3 26  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  1  0  0  0
  7  9  1  0  0  0  0
  7 15  1  6  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  1  0  0  0
 10 11  1  0  0  0  0
 10 20  1  1  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 22  1  1  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  6  0  0  0
 19 23  1  0  0  0  0
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 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (752)
7217

>  <Formula> (752)
C24H32O4

>  <MolWeight> (752)
384.50848

>  <Cat> (752)
S3238

>  <Name> (752)
Resibufogenin

>  <Target> (752)
RIP kinase

>  <Form> (752)
free base

>  <CAS> (752)
465-39-4

>  <URL> (752)
http://www.selleckchem.com/products/resibufogenin.html

$$$$

csChFnd80/05212113292D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
  9 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 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 10  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (753)
7219

>  <Formula> (753)
C17H18O4

>  <MolWeight> (753)
286.32242

>  <Cat> (753)
S3241

>  <Name> (753)
Loureirin A

>  <Target> (753)
Akt

>  <Form> (753)
free base

>  <CAS> (753)
119425-89-7

>  <URL> (753)
http://www.selleckchem.com/products/loureirin-a.html

$$$$

csChFnd80/05212113292D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  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  2  0  0  0  0
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 16 11  1  0  0  0  0
  8 17  2  0  0  0  0
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 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (754)
7220

>  <Formula> (754)
C18H20O5

>  <MolWeight> (754)
316.3484

>  <Cat> (754)
S3242

>  <Name> (754)
Loureirin B

>  <Target> (754)
PAI-1

>  <Form> (754)
free base

>  <CAS> (754)
119425-90-0

>  <URL> (754)
http://www.selleckchem.com/products/loureirin-b.html

$$$$

csChFnd80/05212113292D

 20 22  0  0  0  0  0  0  0  0999 V2000
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  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
M  END
>  <Mol_ID> (755)
7232

>  <Formula> (755)
C16H12O4

>  <MolWeight> (755)
268.26408

>  <Cat> (755)
S3256

>  <Name> (755)
Tectochrysin

>  <Target> (755)
NF-¦ÊB

>  <Form> (755)
free base

>  <CAS> (755)
520-28-5

>  <URL> (755)
http://www.selleckchem.com/products/tectochrysin.html

$$$$

csChFnd80/05212113292D

 42 46  0  0  0  0  0  0  0  0999 V2000
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    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786   13.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993   13.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   14.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   13.2854    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  1  0  0  0
  1  8  1  1  0  0  0
  3  9  1  1  0  0  0
  6 10  1  6  0  0  0
  2 11  1  6  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  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 15 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 16  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
  7 32  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 38  1  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  1  0  0  0
 33 32  1  1  0  0  0
 35 40  1  6  0  0  0
 37 41  1  6  0  0  0
 38 42  1  6  0  0  0
M  END
>  <Mol_ID> (756)
7241

>  <Formula> (756)
C27H30O15

>  <MolWeight> (756)
594.5181

>  <Cat> (756)
S3267

>  <Name> (756)
Kaempferol-3-O-rutinoside

>  <Target> (756)
Apoptosis related

>  <Form> (756)
free base

>  <CAS> (756)
17650-84-9

>  <URL> (756)
http://www.selleckchem.com/products/kaempferol-3-o-rutinoside.html

$$$$

csChFnd80/05212113292D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.7791    4.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    7.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971    6.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    5.0655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4250    5.7655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2126    3.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    3.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    5.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971    1.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7670    1.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2019    0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  5  2  1  6  0  0  0
  6  3  1  1  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (757)
7248

>  <Formula> (757)
C12H16O4

>  <MolWeight> (757)
224.25304

>  <Cat> (757)
S3275

>  <Name> (757)
Senkyunolide I

>  <Target> (757)
ERK

>  <Form> (757)
free base

>  <CAS> (757)
94596-28-8

>  <URL> (757)
http://www.selleckchem.com/products/senkyunolide-i.html

$$$$

csChFnd80/05212113292D

 39 42  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  2  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  2  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  1  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
    1.2082    4.1927    0.0000 C   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
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8166    7.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1941    9.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5623    9.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8892    9.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1435    6.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1803    7.7525    0.0000 C   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    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
    6.0877   11.2404    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
  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
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 20 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 23 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
  3 36  1  1  0  0  0
  2 37  1  6  0  0  0
  4 38  1  6  0  0  0
 19 39  1  6  0  0  0
M  END
>  <Mol_ID> (758)
7256

>  <Formula> (758)
C27H34O12

>  <MolWeight> (758)
550.55166

>  <Cat> (758)
S3284

>  <Name> (758)
Tracheloside

>  <Target> (758)
phosphatase

>  <Form> (758)
free base

>  <CAS> (758)
33464-71-0

>  <URL> (758)
http://www.selleckchem.com/products/tracheloside.html

$$$$

csChFnd80/05212113292D

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  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
    6.0622    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3119    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5223    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7328    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9432    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1536    4.8757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3660    4.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5785    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552    6.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  3  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  6  0  0  0
M  END
>  <Mol_ID> (759)
7262

>  <Formula> (759)
C17H24O2

>  <MolWeight> (759)
260.37126

>  <Cat> (759)
S3292

>  <Name> (759)
Falcarindiol

>  <Target> (759)
NOS

>  <Form> (759)
free base

>  <CAS> (759)
225110-25-8

>  <URL> (759)
http://www.selleckchem.com/products/falcarindiol.html

$$$$

csChFnd80/05212113292D

 20 22  0  0  0  0  0  0  0  0999 V2000
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    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 N   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
    4.8455    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9903    0.0000 O   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
    4.8455    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
  2 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 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
M  END
>  <Mol_ID> (760)
7264

>  <Formula> (760)
C16H17NO3

>  <MolWeight> (760)
271.31108

>  <Cat> (760)
S3294

>  <Name> (760)
Demethyl-Coclaurine

>  <Target> (760)
Adrenergic Receptor

>  <Form> (760)
free base

>  <CAS> (760)
5843-65-2

>  <URL> (760)
http://www.selleckchem.com/products/demethyl-coclaurine.html

$$$$

csChFnd80/05212113292D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.4951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8754    4.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878    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
  5  7  1  0  0  0  0
  2  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 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 10 22  2  0  0  0  0
M  END
>  <Mol_ID> (761)
7266

>  <Formula> (761)
C16H12O6

>  <MolWeight> (761)
300.26288

>  <Cat> (761)
S3296

>  <Name> (761)
Hispidulin

>  <Target> (761)
Pim

>  <Form> (761)
free base

>  <CAS> (761)
1447-88-7

>  <URL> (761)
http://www.selleckchem.com/products/hispidulin.html

$$$$

csChFnd80/05212113292D

 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
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2166   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   12.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
>  <Mol_ID> (762)
7269

>  <Formula> (762)
C19H18NO4+

>  <MolWeight> (762)
324.35052

>  <Cat> (762)
S3299

>  <Name> (762)
Demethyleneberberine

>  <Target> (762)
Peroxidases

>  <Form> (762)
free base

>  <CAS> (762)
25459-91-0

>  <URL> (762)
http://www.selleckchem.com/products/demethyleneberberine.html

$$$$

csChFnd80/05212113292D

 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
   11.6645   10.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   10.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0978   10.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0978   12.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812   12.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   11.6687    7.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6687    6.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8812    5.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4563    5.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4563    1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6730    2.3880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6730    3.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8854    4.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8854    1.6880    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
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  3  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
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 14 13  1  1  0  0  0
 19 20  1  1  0  0  0
 16 21  1  1  0  0  0
 18 22  1  6  0  0  0
 16 23  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 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
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (763)
7271

>  <Formula> (763)
C25H24O12

>  <MolWeight> (763)
516.45086

>  <Cat> (763)
S3301

>  <Name> (763)
Cynarin

>  <Target> (763)
CD markers

>  <Form> (763)
free base

>  <CAS> (763)
30964-13-7

>  <URL> (763)
http://www.selleckchem.com/products/cynarin.html

$$$$

csChFnd80/05212113292D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.2746   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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342777-54-2

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1313881-70-7

>  <URL> (765)
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487020-03-1

>  <URL> (766)
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339163-65-4

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M  END
>  <Mol_ID> (769)
7354

>  <Formula> (769)
C22H13FN2O5

>  <MolWeight> (769)
404.3474232

>  <Cat> (769)
S9602

>  <Name> (769)
9-ing-41

>  <Target> (769)
GSK-3

>  <Form> (769)
free base

>  <CAS> (769)
1034895-42-5

>  <URL> (769)
http://www.selleckchem.com/products/9-ing-41.html

$$$$

csChFnd80/05212113292D

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M  END
>  <Mol_ID> (770)
7369

>  <Formula> (770)
C97H144FN33O19S2

>  <MolWeight> (770)
2159.5193632

>  <Cat> (770)
S9665

>  <Name> (770)
Motixafortide (BL-8040)

>  <Target> (770)
CXCR

>  <Form> (770)
free base

>  <CAS> (770)
664334-36-5

>  <URL> (770)
http://www.selleckchem.com/products/motixafortide-bl-8040-.html

$$$$

csChFnd80/05212113292D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (771)
7370

>  <Formula> (771)
C24H16Cl2O7

>  <MolWeight> (771)
487.28564

>  <Cat> (771)
S9687

>  <Name> (771)
H2DCFDA

>  <Target> (771)
ROS

>  <Form> (771)
free base

>  <CAS> (771)
4091-99-0

>  <URL> (771)
http://www.selleckchem.com/products/h2dcfda.html

$$$$

csChFnd80/05212113292D

 35 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (772)
7373

>  <Formula> (772)
C28H26N4O3

>  <MolWeight> (772)
466.53104

>  <Cat> (772)
S1421

>  <Name> (772)
Staurosporine

>  <Synonyms> (772)
CGP 41251

>  <Target> (772)
PKC,ADC Cytotoxin,PKA,S6 Kinase,CaMK,PKG i

>  <Form> (772)
Free Base

>  <CAS> (772)
62996-74-1

>  <URL> (772)
https://www.selleckchem.com/products/Staurosporine.html

$$$$

csChFnd80/05212113292D

 40 39  0  0  0  0  0  0  0  0999 V2000
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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
 13 12  1  6  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  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 15 23  2  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 24 30  2  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 32 40  2  0  0  0  0
M  END
>  <Mol_ID> (773)
7376

>  <Formula> (773)
C20H32N6O12S2

>  <MolWeight> (773)
612.63108

>  <Cat> (773)
S3743

>  <Name> (773)
Oxiglutatione

>  <Synonyms> (773)
Oxidized glutathione, Glutathione disulfide, GSSG, Bi(glutathion-S-yl)

>  <Target> (773)
others

>  <Form> (773)
Free Base

>  <CAS> (773)
27025-41-8

>  <URL> (773)
https://www.selleckchem.com/products/oxiglutatione.html

$$$$

csChFnd80/05212113292D

 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
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    4.9450    9.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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> (774)
7399

>  <Formula> (774)
C21H18N2O

>  <MolWeight> (774)
314.38042

>  <Cat> (774)
S0765

>  <Name> (774)
MAZ51

>  <Synonyms> (774)
N/A

>  <Target> (774)
VEGFR. Akt. GSK-3. Rho. apoptosis related

>  <Form> (774)
Free Base

>  <CAS> (774)
163655-37-6

>  <URL> (774)
https://www.selleckchem.com/products/maz51.html

$$$$

csChFnd80/05212113292D

 80 89  0  0  0  0  0  0  0  0999 V2000
   24.2569   10.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0779    9.8820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0698    8.4217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    7.9348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4336    7.2095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2088    7.9351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2107    9.3529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4413   10.0509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6426    9.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8306    7.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336   11.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.9522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22 76  1  1  0  0  0
 39 36  1  0  0  0  0
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M  END
>  <Mol_ID> (775)
7414

>  <Formula> (775)
C51H82O21

>  <MolWeight> (775)
1031.18418

>  <Cat> (775)
S9156

>  <Name> (775)
Chonglou Saponin VII

>  <Synonyms> (775)
Dioscinin, Polyphyllin-VII, Paris saponin-VII

>  <Target> (775)
others

>  <Form> (775)
Free Base

>  <CAS> (775)
68124-04-9

>  <URL> (775)
https://www.selleckchem.com/products/chonglou-saponin-vii.html

$$$$

csChFnd80/05212113292D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.0451    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4699    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    6.3001    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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 18 19  1  0  0  0  0
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 23 20  1  0  0  0  0
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 26 25  1  0  0  0  0
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M  END
>  <Mol_ID> (776)
7419

>  <Formula> (776)
C21H24O6

>  <MolWeight> (776)
372.41166

>  <Cat> (776)
S9187

>  <Name> (776)
Phillygenin

>  <Synonyms> (776)
Sylvatesmin

>  <Target> (776)
LDL

>  <Form> (776)
Free Base

>  <CAS> (776)
487-39-8

>  <URL> (776)
https://www.selleckchem.com/products/phillygenin.html

$$$$

csChFnd80/05212113292D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 18 19  1  0  0  0  0
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 12 20  1  0  0  0  0
  2 21  1  0  0  0  0
M  END
>  <Mol_ID> (777)
7420

>  <Formula> (777)
C16H12O5

>  <MolWeight> (777)
284.26348

>  <Cat> (777)
S9198

>  <Name> (777)
Obtusifolin

>  <Synonyms> (777)
N/A

>  <Target> (777)
others

>  <Form> (777)
Free Base

>  <CAS> (777)
477-85-0

>  <URL> (777)
https://www.selleckchem.com/products/obtusifolin.html

$$$$

csChFnd80/05212113292D

 79 86  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (778)
7422

>  <Formula> (778)
C53H90O22

>  <MolWeight> (778)
1079.2685

>  <Cat> (778)
S9208

>  <Name> (778)
Ginsenoside Rb3

>  <Synonyms> (778)
N/A

>  <Target> (778)
others

>  <Form> (778)
Free Base

>  <CAS> (778)
68406-26-8

>  <URL> (778)
https://www.selleckchem.com/products/ginsenoside-rb3.html

$$$$

csChFnd80/05212113292D

 58 63  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (779)
7423

>  <Formula> (779)
C42H70O12

>  <MolWeight> (779)
766.998

>  <Cat> (779)
S9210

>  <Name> (779)
Ginsenoside Rk1

>  <Synonyms> (779)
N/A

>  <Target> (779)
others

>  <Form> (779)
Free Base

>  <CAS> (779)
494753-69-4

>  <URL> (779)
https://www.selleckchem.com/products/ginsenoside-rk1.html

$$$$

csChFnd80/05212113292D

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M  END
>  <Mol_ID> (780)
7425

>  <Formula> (780)
C42H66O16

>  <MolWeight> (780)
826.96384

>  <Cat> (780)
S9216

>  <Name> (780)
Esculentoside A

>  <Synonyms> (780)
N/A

>  <Target> (780)
Immunology & Inflammation related

>  <Form> (780)
Free Base

>  <CAS> (780)
65497-07-6

>  <URL> (780)
https://www.selleckchem.com/products/esculentoside-a.html

$$$$

csChFnd80/05212113292D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (781)
7428

>  <Formula> (781)
C19H28O12

>  <MolWeight> (781)
448.41842

>  <Cat> (781)
S9244

>  <Name> (781)
8-O-acetyl shanzhiside methyl ester

>  <Synonyms> (781)
Barlerin, ND01

>  <Target> (781)
others

>  <Form> (781)
Free Base

>  <CAS> (781)
57420-46-9

>  <URL> (781)
https://www.selleckchem.com/products/8-o-acetyl-shanzhiside-methyl-ester.html

$$$$

csChFnd80/05212113292D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.8498    4.2000    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
    7.2747    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  1  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
    9.6994    2.8001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.0999    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
    9.6994    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5001    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
    2.4249    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4001    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
  5  6  1  0  0  0  0
  3  6  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  6  0  0  0
  9 10  2  0  0  0  0
  7 11  1  1  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  1  0  0  0  0
 11 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19  1  1  1  0  0  0
 19  4  1  0  0  0  0
 21 22  1  0  0  0  0
 22 20  2  0  0  0  0
 19 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 26  2  0  0  0  0
 19 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 23  2  0  0  0  0
 28 21  1  0  0  0  0
  4 29  1  6  0  0  0
M  END
>  <Mol_ID> (782)
7441

>  <Formula> (782)
C22H26N2O4

>  <MolWeight> (782)
382.45284

>  <Cat> (782)
S9306

>  <Name> (782)
Corynoxeine

>  <Synonyms> (782)
N/A

>  <Target> (782)
ERK

>  <Form> (782)
Free Base

>  <CAS> (782)
630-94-4

>  <URL> (782)
https://www.selleckchem.com/products/corynoxeine.html

$$$$

csChFnd80/05212113292D

 23 24  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
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
   12.1243    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1243    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8071    3.2196    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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 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 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
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (783)
7476

>  <Formula> (783)
C16H15FN2O4

>  <MolWeight> (783)
318.2997032

>  <Cat> (783)
S0153

>  <Name> (783)
SJ000291942

>  <Synonyms> (783)
N/A

>  <Target> (783)
TGF-beta/Smad

>  <Form> (783)
Free Base

>  <CAS> (783)
425613-09-8

>  <URL> (783)
https://www.selleckchem.com/products/sj000291942.html

$$$$

csChFnd80/05212113292D

 22 25  0  0  0  0  0  0  0  0999 V2000
    8.7886    1.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2052    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0918    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5058    5.9103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3959    1.2052    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    5.7604    5.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 20  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (784)
7499

>  <Formula> (784)
C16H11N3O3

>  <MolWeight> (784)
293.27684

>  <Cat> (784)
S0354

>  <Name> (784)
Alsterpaullone

>  <Synonyms> (784)
Alp, 9-Nitropaullone, NSC 705701

>  <Target> (784)
CDK. GSK-3. apoptosis related. Caspase

>  <Form> (784)
Free Base

>  <CAS> (784)
237430-03-4

>  <URL> (784)
https://www.selleckchem.com/products/alsterpaullone.html

$$$$

csChFnd80/05212113292D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.3001    0.0000 N   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
    8.4871    2.8000    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
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   12.1243    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1243    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5493    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  2  0  0  0  0
  6 19  1  0  0  0  0
  7 14  2  0  0  0  0
  7 24  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 26  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (785)
7503

>  <Formula> (785)
C17H14Cl2N6O

>  <MolWeight> (785)
389.23866

>  <Cat> (785)
S0384

>  <Name> (785)
RO495

>  <Synonyms> (785)
CS-2667

>  <Target> (785)
JAK

>  <Form> (785)
Free Base

>  <CAS> (785)
1258296-60-4

>  <URL> (785)
https://www.selleckchem.com/products/ro495.html

$$$$

csChFnd80/05212113292D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3870    4.4734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  2  0  0  0  0
  7 15  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (786)
7505

>  <Formula> (786)
C16H10F2N6O

>  <MolWeight> (786)
340.2870064

>  <Cat> (786)
S0411

>  <Name> (786)
BAM 15

>  <Synonyms> (786)
N/A

>  <Target> (786)
AMPK. apoptosis related

>  <Form> (786)
Free Base

>  <CAS> (786)
210302-17-3

>  <URL> (786)
https://www.selleckchem.com/products/bam-15.html

$$$$

csChFnd80/05212113292D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  1 17  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  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
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (787)
7509

>  <Formula> (787)
C15H12Cl2N4O

>  <MolWeight> (787)
335.18798

>  <Cat> (787)
S0454

>  <Name> (787)
Adjudin

>  <Synonyms> (787)
AF-2364

>  <Target> (787)
Chloride Channel. NF-¦ÊB. ERK

>  <Form> (787)
Free Base

>  <CAS> (787)
252025-52-8

>  <URL> (787)
https://www.selleckchem.com/products/adjudin.html

$$$$

csChFnd80/05212113292D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.2195    0.2653    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9040    1.5205    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1324    4.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103    1.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758    5.9451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1525    2.3422    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7401    3.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 24  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  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
  9 13  1  0  0  0  0
 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
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  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> (788)
7537

>  <Formula> (788)
C18H13F2NO3

>  <MolWeight> (788)
329.2975264

>  <Cat> (788)
S0881

>  <Name> (788)
Mitochonic acid 5

>  <Synonyms> (788)
MA-5

>  <Target> (788)
Mitophagy. MAPK. ERK. Yap

>  <Form> (788)
Free Base

>  <CAS> (788)
1354707-41-7

>  <URL> (788)
https://www.selleckchem.com/products/mitochonic-acid-5.html

$$$$

csChFnd80/05212113292D

 44 48  0  0  0  0  0  0  0  0999 V2000
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    3.6232    4.8734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4168    2.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6232    6.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  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
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 16 18  1  0  0  0  0
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 19 21  1  0  0  0  0
  1 22  1  6  0  0  0
 11 19  1  0  0  0  0
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 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
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 39 40  1  0  0  0  0
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M  END
>  <Mol_ID> (789)
7550

>  <Formula> (789)
C29H30O13

>  <MolWeight> (789)
586.5407

>  <Cat> (789)
S1273

>  <Name> (789)
Amarogentin

>  <Synonyms> (789)
AG

>  <Target> (789)
Taste Receptor. TNF-alpha. Apoptosis related

>  <Form> (789)
Free Base

>  <CAS> (789)
21018-84-8

>  <URL> (789)
https://www.selleckchem.com/products/amarogentin.html

$$$$

csChFnd80/05212113292D

 16 18  0  0  0  0  0  0  0  0999 V2000
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  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
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M  END
>  <Mol_ID> (790)
7552

>  <Formula> (790)
C13H8O3

>  <MolWeight> (790)
212.20082

>  <Cat> (790)
S1321

>  <Name> (790)
Urolithin B

>  <Synonyms> (790)
N/A

>  <Target> (790)
NF-¦ÊB. I¦ÊB/IKK. JNK. ERK. Akt. AMPK

>  <Form> (790)
Free Base

>  <CAS> (790)
1139-83-9

>  <URL> (790)
https://www.selleckchem.com/products/urolithin-b.html

$$$$

csChFnd80/05212113292D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    5.5544    7.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    9.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3216    9.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6643    1.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1684   10.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4529    8.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933   11.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 25  1  0  0  0  0
  4 29  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (791)
7561

>  <Formula> (791)
C21H16F3N3O2

>  <MolWeight> (791)
399.3658496

>  <Cat> (791)
S2962

>  <Name> (791)
NP-G2-044

>  <Synonyms> (791)
N/A

>  <Target> (791)
Fascin

>  <Form> (791)
Free Base

>  <CAS> (791)
1807454-59-6

>  <URL> (791)
https://www.selleckchem.com/products/np-g2-044.html

$$$$

csChFnd80/05212113292D

 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> (792)
7562

>  <Formula> (792)
C13H17Cl2N3O2S

>  <MolWeight> (792)
350.26398

>  <Cat> (792)
S2964

>  <Name> (792)
HA-100 dihydrochloride

>  <Synonyms> (792)
N/A

>  <Target> (792)
PKG, PKA, PKC, MLCK

>  <Form> (792)
Dihydrochlori

>  <CAS> (792)
210297-47-5

>  <URL> (792)
https://www.selleckchem.com/products/ha-100.html

$$$$

csChFnd80/05212113292D

  6  5  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    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
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (793)
7615

>  <Formula> (793)
C3H4O3

>  <MolWeight> (793)
88.06206

>  <Cat> (793)
S3143

>  <Name> (793)
Pyruvic acid

>  <Synonyms> (793)
Acetylformic acid

>  <Target> (793)
LDH. Casein Kinase. ATPase.

>  <Form> (793)
Free Base

>  <CAS> (793)
127-17-3

>  <URL> (793)
https://www.selleckchem.com/products/pyruvic-acid.html

$$$$

csChFnd80/05212113292D

 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> (794)
7668

>  <Formula> (794)
C7H7NO3

>  <MolWeight> (794)
153.13538

>  <Cat> (794)
S3355

>  <Name> (794)
3-Hydroxyanthranilic acid

>  <Synonyms> (794)
3-HAA, 3-HANA

>  <Target> (794)
PI3K, Akt, mTOR, NF-¦ÊB

>  <Form> (794)
Free Base

>  <CAS> (794)
548-93-6

>  <URL> (794)
https://www.selleckchem.com/products/3-hydroxyanthranilic-acid.html

$$$$

csChFnd80/05212113292D

 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> (795)
7686

>  <Formula> (795)
C17H20N6O2S

>  <MolWeight> (795)
372.4447

>  <Cat> (795)
S6517

>  <Name> (795)
GNE-493

>  <Synonyms> (795)
N/A

>  <Target> (795)
PI3K. mTOR.

>  <Form> (795)
Free Base

>  <CAS> (795)
1033735-94-2

>  <URL> (795)
https://www.selleckchem.com/products/gne-493.html

$$$$

csChFnd80/05212113292D

 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
    8.4871    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 11 14  1  0  0  0  0
 10 11  1  0  0  0  0
  4 10  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <Mol_ID> (796)
7690

>  <Formula> (796)
C15H15NO4S

>  <MolWeight> (796)
305.3489

>  <Cat> (796)
S6901

>  <Name> (796)
MSAB

>  <Synonyms> (796)
N/A

>  <Target> (796)
Wnt/beta-catenin

>  <Form> (796)
Free Base

>  <CAS> (796)
173436-66-3

>  <URL> (796)
https://www.selleckchem.com/products/msab.html

$$$$

csChFnd80/05212113292D

 27 29  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
    1.2124    5.5903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 F   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
    3.6331    5.5927    0.0000 O   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
    6.0580    5.5927    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
    7.2704    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    9.7878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (797)
7694

>  <Formula> (797)
C21H19F2NO3

>  <MolWeight> (797)
371.3772664

>  <Cat> (797)
S6920

>  <Name> (797)
SEA0400

>  <Synonyms> (797)
N/A

>  <Target> (797)
Calcium Channel. Sodium Channel. ERK. p38 MA

>  <Form> (797)
Free Base

>  <CAS> (797)
223104-29-8

>  <URL> (797)
https://www.selleckchem.com/products/sea0400.html

$$$$

csChFnd80/05212113292D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    7.2748    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9122    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  4  5  1  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
  3 19  1  0  0  0  0
 27 28  1  0  0  0  0
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 30 31  2  0  0  0  0
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M  END
>  <Mol_ID> (798)
7707

>  <Formula> (798)
C26H28N6

>  <MolWeight> (798)
424.54072

>  <Cat> (798)
S6962

>  <Name> (798)
TPEN

>  <Synonyms> (798)
TPEDA

>  <Target> (798)
apoptosis related, NOS.

>  <Form> (798)
Free Base

>  <CAS> (798)
16858-02-9

>  <URL> (798)
https://www.selleckchem.com/products/tpen.html

$$$$

csChFnd80/05212113292D

 28 33  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 14  8  1  0  0  0  0
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 17 10  1  0  0  0  0
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M  END
>  <Mol_ID> (799)
7708

>  <Formula> (799)
C22H14FN5

>  <MolWeight> (799)
367.3784632

>  <Cat> (799)
S6963

>  <Name> (799)
APTO-253

>  <Synonyms> (799)
LOR-253, LT-253

>  <Target> (799)
c-Myc. KLF. Apoptosis related

>  <Form> (799)
Free Base

>  <CAS> (799)
916151-99-0

>  <URL> (799)
https://www.selleckchem.com/products/apto-253.html

$$$$

csChFnd80/05212113292D

186188  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (800)
7723

>  <Formula> (800)
C119H206N32O35

>  <MolWeight> (800)
2645.10234

>  <Cat> (800)
S9664

>  <Name> (800)
Colivelin

>  <Synonyms> (800)
CLN

>  <Target> (800)
STAT. Beta Amyloid.

>  <Form> (800)
Free Base

>  <CAS> (800)
867021-83-8

>  <URL> (800)
https://www.selleckchem.com/products/colivelin.html

$$$$

csChFnd80/05212113292D

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   14.5492   11.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   11.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   13.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   13.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   13.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5190    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6191    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8315    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4067    1.7725    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7192    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0440    1.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  6  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  1  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 23  1  0  0  0  0
 18 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 18  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 44  1  0  0  0  0
M  END
>  <Mol_ID> (801)
7733

>  <Formula> (801)
C29H36F3N3O8S

>  <MolWeight> (801)
643.6716496

>  <Cat> (801)
S9698

>  <Name> (801)
Ezatiostat

>  <Synonyms> (801)
TER199, TLK199, Telintra

>  <Target> (801)
Transferase. JNK. ERK. Apoptosis related

>  <Form> (801)
Free Base

>  <CAS> (801)
168682-53-9

>  <URL> (801)
https://www.selleckchem.com/products/ezatiostat.html

$$$$

csChFnd80/05212113292D

 34 34  0  0  0  0  0  0  0  0999 V2000
    3.6350    4.2508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6350    2.8279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8481    4.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    4.2049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4645    6.3258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    2.1184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8463    2.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    4.2513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2146    2.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    7.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9100    4.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1225    4.9515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3349    4.2515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5473    4.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3349    2.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5473    6.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5473    2.1515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1225    2.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7598    7.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9722    6.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7598    8.4515    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  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  1  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 21 19  1  1  0  0  0
 21 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
 26 24  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
>  <Mol_ID> (802)
7738

>  <Formula> (802)
C19H32N4O11

>  <MolWeight> (802)
492.47758

>  <Cat> (802)
S9709

>  <Name> (802)
Muramyl dipeptide

>  <Synonyms> (802)
MDP

>  <Target> (802)
RUNX

>  <Form> (802)
Free Base

>  <CAS> (802)
53678-77-6

>  <URL> (802)
https://www.selleckchem.com/products/muramyl-dipeptide.html

$$$$

csChFnd80/05212113292D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0042    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.3951    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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 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  9  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (803)
7742

>  <Formula> (803)
C15H18N2O

>  <MolWeight> (803)
242.31622

>  <Cat> (803)
S9719

>  <Name> (803)
CB-103

>  <Synonyms> (803)
N/A

>  <Target> (803)
Notch

>  <Form> (803)
Free Base

>  <CAS> (803)
218457-67-1

>  <URL> (803)
https://www.selleckchem.com/products/cb-103.html

$$$$

csChFnd80/05212113292D

 25 27  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
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    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 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 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
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
  7 23  2  0  0  0  0
 14 24  2  0  0  0  0
 13 25  3  0  0  0  0
M  END
>  <Mol_ID> (804)
7745

>  <Formula> (804)
C17H8Cl3N3O2

>  <MolWeight> (804)
392.62332

>  <Cat> (804)
S9743

>  <Name> (804)
Ciliobrevin D

>  <Synonyms> (804)
N/A

>  <Target> (804)
Hedgehog/Smoothened. ATPase

>  <Form> (804)
Free Base

>  <CAS> (804)
1370554-01-0

>  <URL> (804)
https://www.selleckchem.com/products/ciliobrevin-d.html

$$$$

csChFnd80/05212113292D

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.2582    4.1930    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6790    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0998    4.1929    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    4.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2582    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499    2.0953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6333    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4208    1.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8914    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8916    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  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
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (805)
7759

>  <Formula> (805)
C14H10Cl4N2O

>  <MolWeight> (805)
364.054

>  <Cat> (805)
S3375

>  <Name> (805)
Mitochondrial Fusion Promoter M1

>  <Synonyms> (805)
N/A

>  <Target> (805)
Mitochondrial Metabolism

>  <Form> (805)
Free Base

>  <CAS> (805)
219315-22-7

>  <URL> (805)
http://www.selleckchem.com/products/mitochondrial-fusion-promoter-m1.html

$$$$

csChFnd80/05212113292D

 40 46  0  0  0  0  0  0  0  0999 V2000
    0.0000   11.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4936    6.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262    5.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2956    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2324    5.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 12  7  2  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 10  1  0  0  0  0
 14 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
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 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 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
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 30  1  0  0  0  0
 32 35  1  0  0  0  0
 33 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 37  1  0  0  0  0
M  END
>  <Mol_ID> (806)
7766

>  <Formula> (806)
C29H29N7O3S

>  <MolWeight> (806)
555.65066

>  <Cat> (806)
S8948

>  <Name> (806)
SRX3207

>  <Synonyms> (806)
N/A

>  <Target> (806)
Syk

>  <Form> (806)
Free Base

>  <CAS> (806)
2254693-15-5

>  <URL> (806)
http://www.selleckchem.com/products/srx3207.html

$$$$

csChFnd80/05212113292D

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 29 30  1  0  0  0  0
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 30 32  1  0  0  0  0
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 32 33  1  1  0  0  0
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 35 36  2  0  0  0  0
 16 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 12 37  1  0  0  0  0
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M  END
>  <Mol_ID> (807)
7805

>  <Formula> (807)
C34H43N3O3

>  <MolWeight> (807)
541.72352

>  <Cat> (807)
S9723

>  <Name> (807)
CDDO-Im

>  <Synonyms> (807)
CDDO-Imidazolide, RTA-403, TP-235

>  <Target> (807)
Nrf2

>  <Form> (807)
Free Base

>  <CAS> (807)
443104-02-7

>  <URL> (807)
http://www.selleckchem.com/products/cddo-im.html

$$$$

csChFnd80/05212113292D

 23 25  0  0  0  0  0  0  0  0999 V2000
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  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
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 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (808)
7885

>  <Formula> (808)
C16H13Cl2N3O2

>  <MolWeight> (808)
350.19932

>  <Cat> (808)
S0374

>  <Name> (808)
GDC046

>  <Synonyms> (808)
N/A

>  <Target> (808)
JAK

>  <Form> (808)
Free Base

>  <CAS> (808)
1258292-64-6

>  <URL> (808)
http://www.selleckchem.com/products/gdc046.html

$$$$

csChFnd80/05212113292D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
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 19 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (809)
7886

>  <Formula> (809)
C19H18FN3O2

>  <MolWeight> (809)
339.3635232

>  <Cat> (809)
S0995

>  <Name> (809)
BioE-1115

>  <Synonyms> (809)
N/A

>  <Target> (809)
Serine/threonin kinase

>  <Form> (809)
Free Base

>  <CAS> (809)
1268863-35-9

>  <URL> (809)
http://www.selleckchem.com/products/bioe-1115.html

$$$$

csChFnd80/05212113292D

 50 53  0  0  0  0  0  0  0  0999 V2000
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 16  1  1  1  0  0  0
  1 28  1  0  0  0  0
 15  2  1  6  0  0  0
 19  3  1  6  0  0  0
 21  4  1  6  0  0  0
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 30 39  1  0  0  0  0
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 44 48  1  0  0  0  0
 45 46  1  0  0  0  0
 46 48  2  0  0  0  0
M  END
>  <Mol_ID> (810)
7901

>  <Formula> (810)
C37H45NO12

>  <MolWeight> (810)
695.7527

>  <Cat> (810)
S4425

>  <Name> (810)
Rifamycin S

>  <Synonyms> (810)
N/A

>  <Target> (810)
Anti-infection

>  <Form> (810)
Free Base

>  <CAS> (810)
13553-79-2

>  <URL> (810)
http://www.selleckchem.com/products/rifamycin-s.html

$$$$

csChFnd80/05212113292D

 43 48  0  0  0  0  0  0  0  0999 V2000
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 31 34  1  0  0  0  0
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M  END
>  <Mol_ID> (811)
7932

>  <Formula> (811)
C31H40N8O3S

>  <MolWeight> (811)
604.7661

>  <Cat> (811)
S8917

>  <Name> (811)
ME-401

>  <Synonyms> (811)
PWT-143, P110¦Ä-IN-1

>  <Target> (811)
PI3K

>  <Form> (811)
Free Base

>  <CAS> (811)
1595129-71-7

>  <URL> (811)
http://www.selleckchem.com/products/me-401.html

$$$$

csChFnd80/05212113292D

 23 24  0  0  0  0  0  0  0  0999 V2000
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 11 13  2  0  0  0  0
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 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (812)
7965

>  <Formula> (812)
C13H9ClN2O6S

>  <MolWeight> (812)
356.73836

>  <Cat> (812)
S2968

>  <Name> (812)
CTPI-2

>  <Synonyms> (812)
N/A

>  <Target> (812)
Mitochondrial Metabolism

>  <Form> (812)
Free Base

>  <CAS> (812)
68003-38-3

>  <URL> (812)
http://www.selleckchem.com/products/ctpi-2.html

$$$$

csChFnd80/05212113292D

 26 27  0  0  0  0  0  0  0  0999 V2000
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    2.4149    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9857    4.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  2  0  0  0  0
  5 26  1  0  0  0  0
  6 26  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 19  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
 11 15  1  0  0  0  0
 12 24  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 26  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (813)
7979

>  <Formula> (813)
C17H15N3O6

>  <MolWeight> (813)
357.3175

>  <Cat> (813)
S4842

>  <Name> (813)
Balsalazide

>  <Synonyms> (813)
Colazal, Giazo

>  <Target> (813)
Immunology & Inflammation related

>  <Form> (813)
Free Base

>  <CAS> (813)
80573-04-2

>  <URL> (813)
http://www.selleckchem.com/products/balsalazide.html

$$$$

csChFnd80/05212113292D

 19 22  0  0  0  0  0  0  0  0999 V2000
    3.7497    2.5266    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3490    3.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7839    0.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9668    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    0.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1087    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1087    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3211    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5336    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5336    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7839    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    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 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (814)
7990

>  <Formula> (814)
C14H13N3OS

>  <MolWeight> (814)
271.33752

>  <Cat> (814)
S0981

>  <Name> (814)
BD750

>  <Synonyms> (814)
N/A

>  <Target> (814)
JAK

>  <Form> (814)
Free Base

>  <CAS> (814)
892686-59-8

>  <URL> (814)
http://www.selleckchem.com/products/bd750.html

$$$$
