
csChFnd80/09282010192D

 38 39  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  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  2  0  0  0  0
 10 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
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 17 13  2  0  0  0  0
 17 18  1  0  0  0  0
 16 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
 15 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
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 35 37  2  0  0  0  0
 34 38  1  1  0  0  0
M  END
>  <Mol_ID> (1)
30

>  <Formula> (1)
C26H33FN4O7

>  <MolWeight> (1)
532.5612232

>  <Cat> (1)
S1042

>  <Name> (1)
Sunitinib Malate

>  <Synonyms> (1)
N/A

>  <Target> (1)
VEGFR, PDGFR, c-Kit, Flt

>  <Form> (1)
Malate

>  <CAS> (1)
341031-54-7

>  <URL> (1)
http://www.selleckchem.com/products/Sunitinib-Malate-(Sutent).html

$$$$
untitled.cdx
csChFnd80/09282010192D

 27 28  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 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
 13 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
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (2)
34

>  <Formula> (2)
C19H20N4O2S2

>  <MolWeight> (2)
400.5177

>  <Cat> (2)
S1052

>  <Name> (2)
Elesclomol (STA-4783)

>  <Synonyms> (2)
STA-4783

>  <Target> (2)
HSP

>  <Form> (2)
Free Base

>  <CAS> (2)
488832-69-5

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

$$$$
NVP-AUY922 .cdx
csChFnd80/09282010192D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.1170    9.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 12  1  0  0  0  0
 14 17  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 27 22  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
M  END
>  <Mol_ID> (3)
43

>  <Formula> (3)
C26H31N3O5

>  <MolWeight> (3)
465.54144

>  <Cat> (3)
S1069

>  <Name> (3)
Luminespib (AUY-922, NVP-AUY922)

>  <Synonyms> (3)
VER-52296

>  <Target> (3)
HSP

>  <Form> (3)
Free Base

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

>  <URL> (3)
http://www.selleckchem.com/products/NVP-AUY922.html

$$$$
untitled.cdx
csChFnd80/09282010192D

 42 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (4)
84

>  <Formula> (4)
C31H43N3O8

>  <MolWeight> (4)
585.68842

>  <Cat> (4)
S1141

>  <Name> (4)
17-AAG (Tanespimycin)

>  <Synonyms> (4)
N/A 

>  <Target> (4)
HSP

>  <Form> (4)
Free Base

>  <CAS> (4)
75747-14-7

>  <URL> (4)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

$$$$
17-DMAG.cdx
csChFnd80/09282010192D

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M  END
>  <Mol_ID> (5)
86

>  <Formula> (5)
C32H49ClN4O8

>  <MolWeight> (5)
653.20646

>  <Cat> (5)
S1142

>  <Name> (5)
17-DMAG HCl (Alvespimycin)

>  <Synonyms> (5)
NSC 707545 

>  <Target> (5)
HSP

>  <Form> (5)
Hydrochloride

>  <CAS> (5)
467214-21-7

>  <URL> (5)
http://www.selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

$$$$
BIIB021 (CNF2024).cdx
csChFnd80/09282010192D

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M  END
>  <Mol_ID> (6)
104

>  <Formula> (6)
C14H15ClN6O

>  <MolWeight> (6)
318.7615

>  <Cat> (6)
S1175

>  <Name> (6)
BIIB021

>  <Synonyms> (6)
CNF2024

>  <Target> (6)
HSP

>  <Form> (6)
Free Base

>  <CAS> (6)
848695-25-0

>  <URL> (6)
http://www.selleckchem.com/products/BIIB021.html

$$$$
resveratrol.cdx
csChFnd80/09282010192D

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>  <Mol_ID> (7)
251

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C14H12O3

>  <MolWeight> (7)
228.24328

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S1396

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Resveratrol

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N/A

>  <Target> (7)
Sirtuin

>  <Form> (7)
Free Base

>  <CAS> (7)
501-36-0

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

$$$$
sp600125.cdx
csChFnd80/09282010192D

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>  <Mol_ID> (8)
286

>  <Formula> (8)
C14H8N2O

>  <MolWeight> (8)
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N/A

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JNK

>  <Form> (8)
Free Base

>  <CAS> (8)
129-56-6

>  <URL> (8)
http://www.selleckchem.com/products/SP600125.html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/09282010192D

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>  <Mol_ID> (9)
353

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C31H37N5O3

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527.65718

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S1574

>  <Name> (9)
BIRB 796 (Doramapimod)

>  <Synonyms> (9)
N/A

>  <Target> (9)
p38 MAPK

>  <Form> (9)
Free Base

>  <CAS> (9)
285983-48-4

>  <URL> (9)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$
Metformin hydrochloride.cdx
csChFnd80/09282010192D

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M  END
>  <Mol_ID> (10)
486

>  <Formula> (10)
C4H12ClN5

>  <MolWeight> (10)
165.62458

>  <Cat> (10)
S1950

>  <Name> (10)
Metformin hydrochloride (Glucophage)

>  <Synonyms> (10)
Glucophage, Riomet, Diabex

>  <Target> (10)
Others

>  <Form> (10)
Hydrochloride

>  <CAS> (10)
1115-70-4

>  <URL> (10)
http://www.selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/09282010192D

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M  END
>  <Mol_ID> (11)
492

>  <Formula> (11)
C32H37NO8

>  <MolWeight> (11)
563.63808

>  <Cat> (11)
S1972

>  <Name> (11)
Tamoxifen Citrate (Nolvadex)

>  <Synonyms> (11)
Istubal

>  <Target> (11)
Estrogen/progestogen Receptor

>  <Form> (11)
Citrate

>  <CAS> (11)
54965-24-1

>  <URL> (11)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
Troxerutin.cdx
csChFnd80/09282010192D

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>  <Mol_ID> (12)
511

>  <Formula> (12)
C33H42O19

>  <MolWeight> (12)
742.67518

>  <Cat> (12)
S2369

>  <Name> (12)
Troxerutin

>  <Synonyms> (12)
Trihydroxyethylrutin, Troxerutin

>  <Target> (12)
Thrombin

>  <Form> (12)
Free Base

>  <CAS> (12)
7085-55-4

>  <URL> (12)
http://www.selleckchem.com/products/Troxerutin.html

$$$$
AT13387.cdx
csChFnd80/09282010192D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (13)
548

>  <Formula> (13)
C24H31N3O3

>  <MolWeight> (13)
409.52124

>  <Cat> (13)
S1163

>  <Name> (13)
Onalespib (AT13387)

>  <Synonyms> (13)
N/A

>  <Target> (13)
HSP

>  <Form> (13)
Free Base

>  <CAS> (13)
912999-49-6

>  <URL> (13)
http://www.selleckchem.com/products/at13387.html

$$$$
Ganetespib(STA-9090).cdx
csChFnd80/09282010192D

 27 30  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (14)
551

>  <Formula> (14)
C20H20N4O3

>  <MolWeight> (14)
364.3978

>  <Cat> (14)
S1159

>  <Name> (14)
Ganetespib (STA-9090)

>  <Synonyms> (14)
N/A 

>  <Target> (14)
HSP

>  <Form> (14)
Free Base

>  <CAS> (14)
888216-25-9

>  <URL> (14)
http://www.selleckchem.com/products/ganetespib-sta-9090.html

$$$$
KW-2478.cdx
csChFnd80/09282010192D

 41 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (15)
561

>  <Formula> (15)
C30H42N2O9

>  <MolWeight> (15)
574.66248

>  <Cat> (15)
S2685

>  <Name> (15)
KW-2478

>  <Synonyms> (15)
N/A

>  <Target> (15)
HSP

>  <Form> (15)
Free Base

>  <CAS> (15)
819812-04-9

>  <URL> (15)
http://www.selleckchem.com/products/kw-2478.html

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/09282010192D

 26 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (16)
708

>  <Formula> (16)
C20H18ClNO4

>  <MolWeight> (16)
371.81422

>  <Cat> (16)
S2271

>  <Name> (16)
Berberine chloride

>  <Synonyms> (16)
N/A

>  <Target> (16)
Antifection

>  <Form> (16)
chloride

>  <CAS> (16)
633-65-8

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

$$$$
Honokiol.cdx
csChFnd80/09282010192D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (17)
733

>  <Formula> (17)
C18H18O2

>  <MolWeight> (17)
266.33432

>  <Cat> (17)
S2310

>  <Name> (17)
Honokiol

>  <Synonyms> (17)
N/A

>  <Target> (17)
Akt, MEK

>  <Form> (17)
Free Base

>  <CAS> (17)
35354-74-6

>  <URL> (17)
http://www.selleckchem.com/products/Honokiol.html

$$$$
SNX2112.cdx
csChFnd80/09282010192D

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M  END
>  <Mol_ID> (18)
894

>  <Formula> (18)
C23H27F3N4O3

>  <MolWeight> (18)
464.4806896

>  <Cat> (18)
S2639

>  <Name> (18)
SNX-2112

>  <Synonyms> (18)
N/A

>  <Target> (18)
HSP

>  <Form> (18)
Free Base

>  <CAS> (18)
908112-43-6

>  <URL> (18)
http://www.selleckchem.com/products/snx-2112.html

$$$$
SNX5422.cdx
csChFnd80/09282010192D

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M  END
>  <Mol_ID> (19)
916

>  <Formula> (19)
C25H30F3N5O4

>  <MolWeight> (19)
521.5320096

>  <Cat> (19)
S2656

>  <Name> (19)
PF-04929113 (SNX-5422)

>  <Synonyms> (19)
N/A 

>  <Target> (19)
HSP

>  <Form> (19)
Free Base

>  <CAS> (19)
908115-27-5

>  <URL> (19)
http://www.selleckchem.com/products/pf-04929113.html

$$$$
Geldanamycin.cdx
csChFnd80/09282010192D

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M  END
>  <Mol_ID> (20)
922

>  <Formula> (20)
C29H40N2O9

>  <MolWeight> (20)
560.6359

>  <Cat> (20)
S2713

>  <Name> (20)
Geldanamycin

>  <Synonyms> (20)
N/A

>  <Target> (20)
HSP

>  <Form> (20)
Free Base

>  <CAS> (20)
30562-34-6

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

$$$$
Triptolide.cdx
csChFnd80/09282010192D

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>  <Mol_ID> (21)
1124

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C20H24O6

>  <MolWeight> (21)
360.40096

>  <Cat> (21)
S3604

>  <Name> (21)
Triptolide

>  <Synonyms> (21)
N/A

>  <Target> (21)
NF-¦ÊB

>  <Form> (21)
Free Base

>  <CAS> (21)
38748-32-2

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

$$$$
Salubrinal.cdx
csChFnd80/09282010192D

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>  <Mol_ID> (22)
1162

>  <Formula> (22)
C21H17Cl3N4OS

>  <MolWeight> (22)
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>  <Cat> (22)
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>  <Name> (22)
Salubrinal

>  <Synonyms> (22)
N/A

>  <Target> (22)
PERK

>  <Form> (22)
Free Base

>  <CAS> (22)
137975-06-5

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

$$$$
Melatonin.cdx
csChFnd80/09282010192D

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>  <Mol_ID> (23)
1168

>  <Formula> (23)
C13H16N2O2

>  <MolWeight> (23)
232.27834

>  <Cat> (23)
S1204

>  <Name> (23)
Melatonin

>  <Synonyms> (23)
Melatonex

>  <Target> (23)
MT Receptor

>  <Form> (23)
Free Base

>  <CAS> (23)
73-31-4

>  <URL> (23)
http://www.selleckchem.com/products/Melatonin.html

$$$$
JNK-IN-8.cdx
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1279

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N/A

>  <Target> (24)
Free Base

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Free Base

>  <CAS> (24)
1410880-22-6

>  <URL> (24)
http://www.selleckchem.com/products/jnk-in-8.html

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/09282010192D

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>  <Mol_ID> (25)
1465

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C8H7NO2S

>  <MolWeight> (25)
181.21168

>  <Cat> (25)
S2930

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Pifithrin-¦Ì

>  <Synonyms> (25)
NSC 303580, PFT¦Ì

>  <Target> (25)
p53

>  <Form> (25)
Free Base

>  <CAS> (25)
64984-31-2

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

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/09282010192D

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M  END
>  <Mol_ID> (26)
1563

>  <Formula> (26)
C32H37NO8

>  <MolWeight> (26)
563.63808

>  <Cat> (26)
S1238

>  <Name> (26)
Tamoxifen

>  <Synonyms> (26)
10540-29-1

>  <Target> (26)
Estrogen/progestogen Receptor

>  <Form> (26)
Free Base

>  <CAS> (26)
ICI 46474

>  <URL> (26)
http://www.selleckchem.com/products/Nolvadex.html

$$$$
Cinchonine.cdx
csChFnd80/09282010192D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (27)
1867

>  <Formula> (27)
C19H22N2O

>  <MolWeight> (27)
294.39078

>  <Cat> (27)
S2283

>  <Synonyms> (27)
N/A

>  <Target> (27)
Others

>  <Form> (27)
free base

>  <CAS> (27)
118-10-5

>  <URL> (27)
http://www.selleckchem.com/products/cinchonine.html

$$$$
S3940 3'-Hydroxypterostilbene.cdx
csChFnd80/09282010192D

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M  END
>  <Mol_ID> (28)
1878

>  <Formula> (28)
C16H16O4

>  <MolWeight> (28)
272.29584

>  <Cat> (28)
S3940

>  <Name> (28)
3'-Hydroxypterostilbene

>  <Synonyms> (28)
3'-HPT

>  <Target> (28)
Others

>  <Form> (28)
free base

>  <CAS> (28)
475231-21-1

>  <URL> (28)
http://www.selleckchem.com/products/3-hydroxypterostilbene.html

$$$$
S3811 Ginsenoside Re.cdx
csChFnd80/09282010192D

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    3.3253    9.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589   16.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181   15.8137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4200   11.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249   11.6192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
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  5  9  1  6  0  0  0
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 15 16  1  0  0  0  0
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 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 17 18  1  6  0  0  0
 16 20  1  1  0  0  0
 15 21  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 27 39  1  0  0  0  0
 23 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
 53 54  1  0  0  0  0
 52 53  1  1  0  0  0
 51 55  1  6  0  0  0
 50 56  1  1  0  0  0
 49 57  1  6  0  0  0
 48 46  1  1  0  0  0
 40 46  1  0  0  0  0
 44 58  1  0  0  0  0
 34 40  1  0  0  0  0
 39 59  1  1  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 36 62  1  1  0  0  0
 25 63  1  1  0  0  0
 28 22  1  6  0  0  0
 13 22  1  0  0  0  0
 14 11  1  1  0  0  0
  2 11  1  0  0  0  0
 35 64  1  1  0  0  0
 40 65  1  1  0  0  0
 31 66  1  6  0  0  0
 38 67  1  6  0  0  0
 27 68  1  6  0  0  0
 30 69  1  1  0  0  0
 34 70  1  6  0  0  0
 13 71  1  1  0  0  0
  2 72  1  1  0  0  0
M  END
>  <Mol_ID> (29)
1952

>  <Formula> (29)
C48H82O18

>  <MolWeight> (29)
947.15388

>  <Cat> (29)
S3811

>  <Name> (29)
Ginsenoside Re

>  <Synonyms> (29)
 Panaxoside Re, Sanchinoside Re, Chikusetsusaponin Ivc

>  <Target> (29)
Others

>  <Form> (29)
free base

>  <CAS> (29)
52286-59-6

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

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/09282010192D

 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
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   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
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   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> (30)
1980

>  <Formula> (30)
C41H68O14

>  <MolWeight> (30)
784.97022

>  <Cat> (30)
S3901

>  <Name> (30)
Astragaloside IV

>  <Synonyms> (30)
AST-IV, AS-IV

>  <Target> (30)
Others

>  <Form> (30)
free base

>  <CAS> (30)
84687-43-4

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

$$$$
S3794 Palmitic acid.cdx
csChFnd80/09282010192D

 18 17  0  0  0  0  0  0  0  0999 V2000
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (31)
1986

>  <Formula> (31)
C16H32O2

>  <MolWeight> (31)
256.42408

>  <Cat> (31)
S3794

>  <Name> (31)
Palmitic acid

>  <Synonyms> (31)
hexadecanoic acid, Cetylic acid

>  <Target> (31)
Others

>  <Form> (31)
free base

>  <CAS> (31)
21096

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

$$$$
XL888.cdx
csChFnd80/09282010192D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.2589   10.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    9.8845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459   10.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   11.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   12.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2693   11.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   12.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   14.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   11.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465   10.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6484    7.1187    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3450    6.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9435    7.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2271    8.4319    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6484    9.8837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5131    7.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9567    6.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2675    5.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2675    4.1872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4762    3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4762    2.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6849    4.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8979    3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1108    4.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1108    5.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8979    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6849    5.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4762    6.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3196    6.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5283    5.5878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3196    7.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3196    3.4893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3196    2.0936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5283    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1108    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (32)
2027

>  <Formula> (32)
C29H37N5O3

>  <MolWeight> (32)
503.63578

>  <Cat> (32)
S7122

>  <Name> (32)
XL888

>  <Synonyms> (32)
N/A

>  <Target> (32)
HSP (e.g. HSP90)

>  <Form> (32)
Free Base

>  <CAS> (32)
1149705-71-4

>  <URL> (32)
https://www.selleckchem.com/products/xl888.html

$$$$
S3996 Thioctic acid.cdx
csChFnd80/09282010192D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.2085    1.6794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    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
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  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> (33)
2158

>  <Formula> (33)
C8H14O2S2

>  <MolWeight> (33)
206.32556

>  <Cat> (33)
S3996

>  <Name> (33)
Thioctic acid

>  <Synonyms> (33)
DL-¦Á-Lipoic Acid

>  <Target> (33)
Others

>  <Form> (33)
free base

>  <CAS> (33)
1077-28-7

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

$$$$
S5006 Teprenone.cdx
csChFnd80/09282010192D

 24 23  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    0.7000    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
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 10 13  2  0  0  0  0
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 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
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 18 20  1  0  0  0  0
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 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
M  END
>  <Mol_ID> (34)
2196

>  <Formula> (34)
C23H38O

>  <MolWeight> (34)
330.54722

>  <Cat> (34)
S5006

>  <Name> (34)
Teprenone

>  <Synonyms> (34)
geranylgeranylacetone, Tetraprenylacetone

>  <Target> (34)
Others

>  <CAS> (34)
6809-52-5

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

$$$$
S4884 Trans-Zeatin.cdx
csChFnd80/09282010192D

 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
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 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> (35)
2231

>  <Formula> (35)
C10H13N5O

>  <MolWeight> (35)
219.24312

>  <Cat> (35)
S4884

>  <Name> (35)
Trans-Zeatin

>  <Synonyms> (35)
(E)-Zeatin

>  <Target> (35)
Others

>  <CAS> (35)
1637-39-4

>  <URL> (35)
http://selleckchem.com/products/trans-zeatin.html

$$$$
Sodium valproate.cdx
csChFnd80/09282010192D

 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> (36)
2268

>  <Formula> (36)
C8H15NaO2

>  <MolWeight> (36)
166.19327

>  <Cat> (36)
S1168

>  <Name> (36)
Valproic acid sodium salt (Sodium valproate)

>  <Synonyms> (36)
N/A 

>  <Target> (36)
GABA Receptor, HDAC

>  <CAS> (36)
1069-66-5, 99-66-1 (FREE BASE)

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

$$$$
DBeQ.cdx
csChFnd80/09282010192D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (37)
2487

>  <Formula> (37)
C22H20N4

>  <MolWeight> (37)
340.421

>  <Cat> (37)
S7199

>  <Name> (37)
DBeQ

>  <Synonyms> (37)
N/A

>  <Target> (37)
p97

>  <Form> (37)
Free Base

>  <CAS> (37)
177355-84-9

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

$$$$
TUDC (tauroursodeoxycholate).cdx
csChFnd80/09282010192D

 40 43  0  0  0  0  0  0  0  0999 V2000
    4.8418    4.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418    3.4931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0543    2.7977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0543    5.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2667    4.8979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2686    3.4931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6941    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6923    4.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4747    5.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6333    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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2527

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C26H44NNaO6S

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521.68543

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S7896

>  <Name> (38)
Sodium Tauroursodeoxycholate (TUDC)

>  <Synonyms> (38)
N/A

>  <Target> (38)
Antifection

>  <Form> (38)
sodium salt

>  <CAS> (38)
35807-85-3

>  <URL> (38)
http://www.selleckchem.com/products/sodium-tauroursodeoxycholate-tudc.html

$$$$
MCB-613.cdx
csChFnd80/09282010192D

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2541

>  <Formula> (39)
C20H20N2O

>  <MolWeight> (39)
304.3856

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S7913

>  <Name> (39)
MCB-613

>  <Synonyms> (39)
N/A

>  <Target> (39)
Others

>  <Form> (39)
Free Base

>  <CAS> (39)
1162656-22-5

>  <URL> (39)
http://www.selleckchem.com/products/mcb-613.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/09282010192D

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2567

>  <Formula> (40)
C8H16O2

>  <MolWeight> (40)
144.21144

>  <Cat> (40)
S3944

>  <Name> (40)
Valproic acid

>  <Synonyms> (40)
2-Propylvaleric Acid, Sodium valproate

>  <Target> (40)
HDAC1

>  <Form> (40)
free base

>  <CAS> (40)
99-66-1

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

$$$$
GSK2606414.cdx
csChFnd80/09282010192D

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>  <Mol_ID> (41)
2720

>  <Formula> (41)
C24H20F3N5O

>  <MolWeight> (41)
451.4437096

>  <Cat> (41)
S7307

>  <Name> (41)
GSK2606414

>  <Synonyms> (41)
N/A

>  <Target> (41)
PERK

>  <Form> (41)
Free Base

>  <CAS> (41)
1337531-36-8

>  <URL> (41)
http://www.selleckchem.com/products/gsk2606414.html

$$$$
NMS-873.cdx
csChFnd80/09282010192D

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2738

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C27H28N4O3S2

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1253584-84-7

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 12  7  1  0  0  0  0
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  2 14  1  0  0  0  0
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 16  8  1  1  0  0  0
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M  END
>  <Mol_ID> (52)
2877

>  <Formula> (52)
C20H18FN5O2

>  <MolWeight> (52)
379.3876232

>  <Cat> (52)
S7097

>  <Name> (52)
HSP990 (NVP-HSP990)

>  <Synonyms> (52)
N/A

>  <Target> (52)
HSP (e.g. HSP90)

>  <Form> (52)
Free Base

>  <CAS> (52)
934343-74-5

>  <URL> (52)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

$$$$
JNK Inhibitor IX.cdx
csChFnd80/09282010192D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 10 11  3  0  0  0  0
M  END
>  <Mol_ID> (53)
2925

>  <Formula> (53)
C20H16N2OS

>  <MolWeight> (53)
332.41884

>  <Cat> (53)
S7508

>  <Name> (53)
JNK inhibitor IX

>  <Synonyms> (53)
TCS JNK 5a

>  <Target> (53)
JNK

>  <Form> (53)
Free Base

>  <CAS> (53)
312917-14-9

>  <URL> (53)
http://www.selleckchem.com/products/jnk-inhibitor-ix.html

$$$$
DTP3.cdx
csChFnd80/09282010192D

 38 39  0  0  0  0  0  0  0  0999 V2000
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   10.9119    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 21  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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  8 30  2  0  0  0  0
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 37 32  1  0  0  0  0
 11 38  2  0  0  0  0
M  END
>  <Mol_ID> (54)
2938

>  <Formula> (54)
C26H35N7O5

>  <MolWeight> (54)
525.6

>  <Cat> (54)
S7637

>  <Name> (54)
DTP3

>  <Synonyms> (54)
N/A

>  <Target> (54)
JNK

>  <Form> (54)
Free Base

>  <CAS> (54)
no

>  <URL> (54)
http://www.selleckchem.com/products/dtp3.html

$$$$
LM-3572.cdx
csChFnd80/09282010192D

 29 31  0  0  0  0  0  0  0  0999 V2000
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   19.3961    3.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1572    5.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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 13 14  1  0  0  0  0
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 25 12  1  0  0  0  0
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 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (55)
3007

>  <Formula> (55)
C22H27FN4O2

>  <MolWeight> (55)
398.4737832

>  <Cat> (55)
S7781

>  <Name> (55)
Sunitinib

>  <Synonyms> (55)
SU11248

>  <Target> (55)
PDGFR

>  <Form> (55)
Free Base

>  <CAS> (55)
557795-19-4

>  <URL> (55)
http://www.selleckchem.com/products/sunitinib.html

$$$$
STF-083010.cdx
csChFnd80/09282010192D

 21 23  0  0  0  0  0  0  0  0999 V2000
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C15H11NO3S2

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STF-083010

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Others

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Free Base

>  <CAS> (56)
307543-71-1

>  <URL> (56)
http://www.selleckchem.com/products/stf-083010.html

$$$$
Anisomycin.cdx
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Anisomycin

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Flagecidin 

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JNK

>  <Form> (57)
Free Base

>  <CAS> (57)
22862-76-6

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

$$$$
KNK437.cdx
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C13H11NO4

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KNK437

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HSP (e.g. HSP90)

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Free Base

>  <CAS> (58)
218924-25-5

>  <URL> (58)
http://www.selleckchem.com/products/knk437.html

$$$$
VER155008.cdx
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VER155008

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C07

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1134156-31-2

>  <URL> (59)
http://www.selleckchem.com/products/ver155008.html

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GSK621.cdx
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AMPK

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hydrochloride

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899805-25-5 (free base)

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HSP70

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free base

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867164-40-7

>  <URL> (70)
http://www.selleckchem.com/products/trc051384.html

$$$$
Azoramide.cdx
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UPR

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free base

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932986-18-0

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

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1093119-54-0

>  <URL> (72)
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   10.1898    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7875    0.2890    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  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
  7 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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
 26 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 27  1  0  0  0  0
 30 34  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (73)
3665

>  <Formula> (73)
C28H25F3N6O

>  <MolWeight> (73)
518.5329096

>  <Cat> (73)
S8658

>  <Name> (73)
kira6

>  <Synonyms> (73)
N/A

>  <Target> (73)
Others

>  <CAS> (73)
1589527-65-0

>  <URL> (73)
http://selleckchem.com/products/kira6.html

$$$$
S5034 Melitracen hydrochloride.cdx
csChFnd80/09282010192D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4285    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    4.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    5.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    6.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369    0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    5.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    6.1203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    7.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4861    5.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7185    4.0991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (74)
3694

>  <Formula> (74)
C21H26ClN

>  <MolWeight> (74)
327.89084

>  <Cat> (74)
S5034

>  <Name> (74)
Melitracen hydrochloride

>  <Synonyms> (74)
Thymeol hydrochloride

>  <Target> (74)
Dopamine Receptor

>  <Form> (74)
hydrochloride 

>  <CAS> (74)
10563-70-9

>  <URL> (74)
http://selleckchem.com/products/melitracen-hydrochloride.html

$$$$
S3792 Guggulsterone E&Z.cdx
csChFnd80/09282010192D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    1.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 10 19  1  6  0  0  0
 12 20  1  1  0  0  0
  9 21  1  1  0  0  0
 11 22  1  6  0  0  0
  5 23  1  1  0  0  0
 17 24  2  0  0  0  0
 24 25  1  4  0  0  0
 16 26  2  0  0  0  0
M  END
>  <Mol_ID> (75)
3831

>  <Formula> (75)
C21H28O2

>  <MolWeight> (75)
312.44582

>  <Cat> (75)
S3792

>  <Name> (75)
Guggulsterone E&Z

>  <Synonyms> (75)
N/A

>  <Target> (75)
FXR

>  <Form> (75)
free base

>  <CAS> (75)
95975-55-6

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

$$$$
S5369 Ethoxyquin.cdx
csChFnd80/09282010192D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8658    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (76)
4042

>  <Formula> (76)
C14H19NO

>  <MolWeight> (76)
217.30676

>  <Cat> (76)
S5369

>  <Name> (76)
Ethoxyquin

>  <Form> (76)
free base

>  <CAS> (76)
91-53-2

$$$$
S9075 Mulberroside A.cdx
csChFnd80/09282010192D

 40 43  0  0  0  0  0  0  0  0999 V2000
    6.0621    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  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
    2.4250    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1998    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 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
    7.2747    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
   10.9120    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9743    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1868    5.5998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3992    6.2998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3992    7.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6117    5.5998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8242    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6117    4.1998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8242    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3992    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1868    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3992    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6117    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
  2 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
 30 38  1  0  0  0  0
 30 29  1  1  0  0  0
 25 29  1  0  0  0  0
 21 22  1  0  0  0  0
 15 20  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (77)
4324

>  <Formula> (77)
C26H32O14

>  <MolWeight> (77)
568.52388

>  <Cat> (77)
S9075

>  <Name> (77)
Mulberroside A

>  <Form> (77)
free base

>  <CAS> (77)
102841-42-9

$$$$
S9114 Polyphyllin I.cdx
csChFnd80/09282010192D

 65 73  0  0  0  0  0  0  0  0999 V2000
   12.1362   10.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    9.2065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3470    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5648    9.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5648   10.6052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3470   11.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7686    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9865    9.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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free base

>  <CAS> (78)
50773-41-6

$$$$
S9189 Oroxin A.cdx
csChFnd80/09282010192D

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>  <Formula> (79)
C21H20O10

>  <MolWeight> (79)
432.3775

>  <Cat> (79)
S9189

>  <Name> (79)
Oroxin A

>  <Form> (79)
free base

>  <CAS> (79)
57396-78-8

$$$$
S9190 Oroxin B.cdx
csChFnd80/09282010192D

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>  <Mol_ID> (80)
4420

>  <Formula> (80)
C27H30O15

>  <MolWeight> (80)
594.5181

>  <Cat> (80)
S9190

>  <Name> (80)
Oroxin B

>  <Form> (80)
free base

>  <CAS> (80)
114482-86-9

$$$$

csChFnd80/09282010192D

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    2.7161    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    7.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    4.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814    7.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3894    1.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4163    9.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7858   10.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  3  1  0  0  0  0
  1  5  1  0  0  0  0
  5  4  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  6  1  0  0  0  0
  2  9  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 13  1  0  0  0  0
  1 16  1  1  0  0  0
  3 17  1  1  0  0  0
  3 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 12  1  0  0  0  0
 18 19  1  1  0  0  0
  2 20  1  1  0  0  0
  1 21  1  0  0  0  0
  6 22  2  0  0  0  0
  7 23  2  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
 13 27  2  0  0  0  0
 14 28  2  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
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (81)
4874

>  <Formula> (81)
C24H28O4

>  <MolWeight> (81)
380.47672

>  <Cat> (81)
S9201

>  <Name> (81)
Levistilide A

>  <Synonyms> (81)
Diligustilide

>  <Target> (81)
P-gp

>  <Form> (81)
Free Base

>  <CAS> (81)
88182-33-6

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

$$$$

csChFnd80/09282010192D

 44 47  0  0  0  0  0  0  0  0999 V2000
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   10.9119    9.8000    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  1  0  0  0  0  0  0  0  0  0
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    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  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
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 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
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 35 37  1  0  0  0  0
 35 38  1  6  0  0  0
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A   44
xH2O
M  END
>  <Mol_ID> (82)
5129

>  <Formula> (82)
C27H30O16R

>  <MolWeight> (82)
610.5175

>  <Cat> (82)
S6264

>  <Name> (82)
Rutin hydrate

>  <Synonyms> (82)
Quercetin-3-O-rutinoside, Rutoside, Sophorin

>  <Target> (82)
Others

>  <Form> (82)
free base

>  <CAS> (82)
207671-50-9

>  <URL> (82)
http://www.selleck.cn/products/rutin-hydrate.html

$$$$

csChFnd80/09282010192D

 13 13  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
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 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (83)
6663

>  <Formula> (83)
C8H7BrO3

>  <MolWeight> (83)
231.04338

>  <Cat> (83)
S6495

>  <Name> (83)
6-Bromo-2-hydroxy-3-methoxybenzaldehyde

>  <Synonyms> (83)
N/A

>  <Target> (83)
Others

>  <Form> (83)
free base

>  <CAS> (83)
20035-41-0

>  <URL> (83)
http://www.selleck.cn/products/6-bromo-2-hydroxy-3-methoxybenzaldehyde.html

$$$$

csChFnd80/09282010192D

 33 37  0  0  0  0  0  0  0  0999 V2000
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  4  9  2  0  0  0  0
 11 12  1  0  0  0  0
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 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 10 11  1  0  0  0  0
  4 10  1  0  0  0  0
  2  6  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  1  0  0  0  0
 25 29  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
 29 33  2  0  0  0  0
 28 30  2  0  0  0  0
  2 26  1  0  0  0  0
M  END
>  <Mol_ID> (84)
6745

>  <Formula> (84)
C25H23N5O2S

>  <MolWeight> (84)
457.54742

>  <Cat> (84)
S8867

>  <Name> (84)
Bentamapimod

>  <Synonyms> (84)
N/A

>  <Target> (84)
JNK

>  <Form> (84)
free base

>  <CAS> (84)
848344-36-5

>  <URL> (84)
http://www.selleck.cn/products/bentamapimod.html

$$$$

csChFnd80/09282010192D

 20 21  0  0  0  0  0  0  0  0999 V2000
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N/A

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IRE1

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Free Base

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1216665-49-4

>  <URL> (86)
http://www.selleck.cn/products/apy29.html

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C15H9N3O

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IQ-1S

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N/A

>  <Target> (87)
JNK

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Free Base

>  <CAS> (87)
23146-22-7

>  <URL> (87)
http://www.selleck.cn/products/iq-1s.html

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>  <Formula> (88)
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>  <MolWeight> (88)
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JG98

>  <Synonyms> (88)
N/A

>  <Target> (88)
HSP (e.g. HSP90)

>  <Form> (88)
Free Base

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1456551-16-8

>  <URL> (88)
http://www.selleck.cn/products/jg98.html

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C22H25ClN6O

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>  <Cat> (89)
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>  <Name> (89)
CC-401 Hydrochloride

>  <Synonyms> (89)
N/A

>  <Target> (89)
JNK

>  <Form> (89)
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>  <CAS> (89)
1438391-30-0

>  <URL> (89)
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    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 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
   13.3368    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 17 18  1  0  0  0  0
 11 17  1  0  0  0  0
 10 13  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (90)
6833

>  <Formula> (90)
C17H15N5O2

>  <MolWeight> (90)
321.3333

>  <Cat> (90)
S6740

>  <Name> (90)
DB07268

>  <Synonyms> (90)
N/A

>  <Target> (90)
JNK

>  <Form> (90)
Free Base

>  <CAS> (90)
929007-72-7

>  <URL> (90)
http://www.selleck.cn/products/db07268.html

$$$$

csChFnd80/09282010192D

 34 38  0  0  0  0  0  0  0  0999 V2000
   10.3137    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  5 22  1  0  0  0  0
  6 25  2  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  7 34  1  0  0  0  0
  8 33  2  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
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 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 20 27  2  0  0  0  0
 21 29  1  0  0  0  0
 23 26  2  0  0  0  0
 24 28  2  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
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 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (91)
6848

>  <Formula> (91)
C25H26N8O

>  <MolWeight> (91)
454.52694

>  <Cat> (91)
S7716

>  <Name> (91)
TAS-116

>  <Synonyms> (91)
N/A

>  <Target> (91)
HSP (e.g. HSP90)

>  <Form> (91)
Free Base

>  <CAS> (91)
1260533-36-5

>  <URL> (91)
http://www.selleck.cn/products/tas-116.html

$$$$

csChFnd80/09282010192D

 26 27  0  0  0  0  0  0  0  0999 V2000
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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  8  1  0  0  0  0
 11 12  1  0  0  0  0
  5 11  1  0  0  0  0
 13 14  1  0  0  0  0
  2 13  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
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 15 20  2  0  0  0  0
 22 23  1  0  0  0  0
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 10 15  1  0  0  0  0
 24 25  3  0  0  0  0
M  END
>  <Mol_ID> (92)
7109

>  <Formula> (92)
C18H20N4O4

>  <MolWeight> (92)
356.3758

>  <Cat> (92)
S7794

>  <Name> (92)
JNK Inhibitor VIII

>  <Synonyms> (92)
TCS?JNK?6o

>  <Target> (92)
JNK

>  <Form> (92)
Free Base

>  <CAS> (92)
894804-07-0

>  <URL> (92)
http://www.selleckchem.com/products/jnk-inhibitor-viii.html

$$$$

csChFnd80/09282010192D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  2  0  0  0  0
  4 23  1  0  0  0  0
  4 26  1  0  0  0  0
  5 19  2  0  0  0  0
  6 24  1  0  0  0  0
  7 25  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  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
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 15 16  2  0  0  0  0
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 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
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M  END
>  <Mol_ID> (93)
7116

>  <Formula> (93)
C18H19NO7

>  <MolWeight> (93)
361.34596

>  <Cat> (93)
S8875

>  <Name> (93)
MKC8866

>  <Synonyms> (93)
IRE1-IN-8866

>  <Target> (93)
IRE1

>  <Form> (93)
Free Base

>  <CAS> (93)
1338934-59-0

>  <URL> (93)
http://www.selleckchem.com/products/mkc8866.html

$$$$
