
csChFnd80/09282010202D

 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
csChFnd80/09282010202D

 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
 20 21  2  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
csChFnd80/09282010202D

 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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  6  1  1  0  0  0  0
  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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  9 11  1  0  0  0  0
  6 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
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 16 12  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  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
 25 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 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
csChFnd80/09282010202D

 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
csChFnd80/09282010202D

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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
csChFnd80/09282010202D

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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
csChFnd80/09282010202D

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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

>  <Synonyms> (7)
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
csChFnd80/09282010202D

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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
csChFnd80/09282010202D

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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
csChFnd80/09282010202D

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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
csChFnd80/09282010202D

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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
csChFnd80/09282010202D

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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
csChFnd80/09282010202D

 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
csChFnd80/09282010202D

 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
csChFnd80/09282010202D

 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
csChFnd80/09282010202D

 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
csChFnd80/09282010202D

 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
csChFnd80/09282010202D

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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
csChFnd80/09282010202D

 37 40  0  0  0  0  0  0  0  0999 V2000
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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
csChFnd80/09282010202D

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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
csChFnd80/09282010202D

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M  END
>  <Mol_ID> (21)
1124

>  <Formula> (21)
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
csChFnd80/09282010202D

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>  <Mol_ID> (22)
1162

>  <Formula> (22)
C21H17Cl3N4OS

>  <MolWeight> (22)
479.80988

>  <Cat> (22)
S2923

>  <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
csChFnd80/09282010202D

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M  END
>  <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
csChFnd80/09282010202D

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1279

>  <Formula> (24)
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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
csChFnd80/09282010202D

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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
csChFnd80/09282010202D

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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
csChFnd80/09282010202D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 10  3  1  0  0  0  0
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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
csChFnd80/09282010202D

 20 21  0  0  0  0  0  0  0  0999 V2000
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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
csChFnd80/09282010202D

 72 78  0  0  0  0  0  0  0  0999 V2000
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    1.5255    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 20  1  1  0  0  0
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 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
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 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
csChFnd80/09282010202D

 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
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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
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    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
csChFnd80/09282010202D

 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
csChFnd80/09282010202D

 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
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   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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  1  2  2  0  0  0  0
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 11  9  1  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
csChFnd80/09282010202D

 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
    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> (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
csChFnd80/09282010202D

 24 23  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
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 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
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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
csChFnd80/09282010202D

 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
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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
csChFnd80/09282010202D

 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
csChFnd80/09282010202D

 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
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  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
csChFnd80/09282010202D

 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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    8.4709    7.0097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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2527

>  <Formula> (38)
C26H44NNaO6S

>  <MolWeight> (38)
521.68543

>  <Cat> (38)
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
csChFnd80/09282010202D

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2541

>  <Formula> (39)
C20H20N2O

>  <MolWeight> (39)
304.3856

>  <Cat> (39)
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
csChFnd80/09282010202D

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>  <Mol_ID> (40)
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
csChFnd80/09282010202D

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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
csChFnd80/09282010202D

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>  <Mol_ID> (42)
2738

>  <Formula> (42)
C27H28N4O3S2

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S7285

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NMS-873

>  <Synonyms> (42)
N/A

>  <Target> (42)
p97

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873436-91-0

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1253584-84-7

>  <URL> (49)
http://www.selleckchem.com/products/nms-e973.html

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959763-06-5

>  <URL> (50)
http://www.selleckchem.com/products/ch5138303.html

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>  <Mol_ID> (52)
2877

>  <Formula> (52)
C20H18FN5O2

>  <MolWeight> (52)
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>  <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

$$$$
DTP3.cdx
csChFnd80/09282010202D

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M  END
>  <Mol_ID> (53)
2938

>  <Formula> (53)
C26H35N7O5

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S7637

>  <Name> (53)
DTP3

>  <Synonyms> (53)
N/A

>  <Target> (53)
JNK

>  <Form> (53)
Free Base

>  <CAS> (53)
no

>  <URL> (53)
http://www.selleckchem.com/products/dtp3.html

$$$$
LM-3572.cdx
csChFnd80/09282010202D

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M  END
>  <Mol_ID> (54)
3007

>  <Formula> (54)
C22H27FN4O2

>  <MolWeight> (54)
398.4737832

>  <Cat> (54)
S7781

>  <Name> (54)
Sunitinib

>  <Synonyms> (54)
SU11248

>  <Target> (54)
PDGFR

>  <Form> (54)
Free Base

>  <CAS> (54)
557795-19-4

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

$$$$
STF-083010.cdx
csChFnd80/09282010202D

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M  END
>  <Mol_ID> (55)
3017

>  <Formula> (55)
C15H11NO3S2

>  <MolWeight> (55)
317.38274

>  <Cat> (55)
S7771

>  <Name> (55)
STF-083010

>  <Synonyms> (55)
N/A

>  <Target> (55)
Others

>  <Form> (55)
Free Base

>  <CAS> (55)
307543-71-1

>  <URL> (55)
http://www.selleckchem.com/products/stf-083010.html

$$$$
Anisomycin.cdx
csChFnd80/09282010202D

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>  <Mol_ID> (56)
3036

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C14H19NO4

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S7409

>  <Name> (56)
Anisomycin

>  <Synonyms> (56)
Flagecidin 

>  <Target> (56)
JNK

>  <Form> (56)
Free Base

>  <CAS> (56)
22862-76-6

>  <URL> (56)
http://www.selleckchem.com/products/anisomycin.html

$$$$
KNK437.cdx
csChFnd80/09282010202D

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KNK437

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N/A

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HSP (e.g. HSP90)

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Free Base

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218924-25-5

>  <URL> (57)
http://www.selleckchem.com/products/knk437.html

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GSK621.cdx
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GSK621

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AMPK

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Free Base

>  <CAS> (58)
1346607-05-3

>  <URL> (58)
http://www.selleckchem.com/products/gsk621.html

$$$$
CB-5083.cdx
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ATPase

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1542705-92-9

>  <URL> (59)
http://www.selleckchem.com/products/cb-5083.html

$$$$
BI-78D3.cdx
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883065-90-5

>  <URL> (60)
http://www.selleckchem.com/products/bi-78d3.html

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Caspase

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175026-96-7

>  <URL> (61)
http://www.selleckchem.com/products/nqdi-1.html

$$$$
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AC1LYELL

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Thioredoxin

>  <Form> (62)
Free Base

>  <CAS> (62)
346640-08-2

>  <URL> (62)
http://www.selleckchem.com/products/ccf642.html

$$$$
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N/A

>  <Target> (63)
Caspase

>  <Form> (63)
Free Base

>  <CAS> (63)
1448428-04-3

>  <URL> (63)
http://www.selleckchem.com/products/selonsertib-gs-4997.html

$$$$
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1609402-14-3

>  <URL> (64)
http://www.selleckchem.com/products/ha15.html

$$$$
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HSP

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Free Base

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1054543-47-3

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KRIBB11

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Free Base

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342639-96-7

>  <URL> (66)
http://www.selleckchem.com/products/kribb11.html

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Tanzisertib(CC-930)

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JNK-930|JNKI-1

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JNK

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hydrochloride

>  <CAS> (67)
899805-25-5 (free base)

>  <URL> (67)
http://www.selleckchem.com/products/cc-930.html

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HSP70

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free base

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867164-40-7

>  <URL> (68)
http://www.selleckchem.com/products/trc051384.html

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M  END
>  <Mol_ID> (69)
3480

>  <Formula> (69)
C15H17ClN2OS

>  <MolWeight> (69)
308.82628

>  <Cat> (69)
S8304

>  <Name> (69)
Azoramide

>  <Synonyms> (69)
N/A

>  <Target> (69)
UPR

>  <Form> (69)
free base

>  <CAS> (69)
932986-18-0

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

$$$$
MKC-3946.cdx
csChFnd80/09282010202D

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M  END
>  <Mol_ID> (70)
3501

>  <Formula> (70)
C21H20N2O3S

>  <MolWeight> (70)
380.4601

>  <Cat> (70)
S8286

>  <Name> (70)
MKC-3946

>  <Synonyms> (70)
N/A

>  <Target> (70)
IRE1¦Á endoribonuclease

>  <Form> (70)
free base

>  <CAS> (70)
1093119-54-0

>  <URL> (70)
http://www.selleckchem.com/products/mkc-3946.html

$$$$
kira6.cdx
csChFnd80/09282010202D

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M  END
>  <Mol_ID> (71)
3665

>  <Formula> (71)
C28H25F3N6O

>  <MolWeight> (71)
518.5329096

>  <Cat> (71)
S8658

>  <Name> (71)
kira6

>  <Synonyms> (71)
N/A

>  <Target> (71)
Others

>  <CAS> (71)
1589527-65-0

>  <URL> (71)
http://selleckchem.com/products/kira6.html

$$$$
S5034 Melitracen hydrochloride.cdx
csChFnd80/09282010202D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (72)
3694

>  <Formula> (72)
C21H26ClN

>  <MolWeight> (72)
327.89084

>  <Cat> (72)
S5034

>  <Name> (72)
Melitracen hydrochloride

>  <Synonyms> (72)
Thymeol hydrochloride

>  <Target> (72)
Dopamine Receptor

>  <Form> (72)
hydrochloride 

>  <CAS> (72)
10563-70-9

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

$$$$
S3792 Guggulsterone E&Z.cdx
csChFnd80/09282010202D

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>  <Mol_ID> (73)
3831

>  <Formula> (73)
C21H28O2

>  <MolWeight> (73)
312.44582

>  <Cat> (73)
S3792

>  <Name> (73)
Guggulsterone E&Z

>  <Synonyms> (73)
N/A

>  <Target> (73)
FXR

>  <Form> (73)
free base

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>  <URL> (73)
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$$$$
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91-53-2

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102841-42-9

$$$$
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M  END
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4419

>  <Formula> (77)
C21H20O10

>  <MolWeight> (77)
432.3775

>  <Cat> (77)
S9189

>  <Name> (77)
Oroxin A

>  <Form> (77)
free base

>  <CAS> (77)
57396-78-8

$$$$
S9190 Oroxin B.cdx
csChFnd80/09282010202D

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M  END
>  <Mol_ID> (78)
4420

>  <Formula> (78)
C27H30O15

>  <MolWeight> (78)
594.5181

>  <Cat> (78)
S9190

>  <Name> (78)
Oroxin B

>  <Form> (78)
free base

>  <CAS> (78)
114482-86-9

$$$$

csChFnd80/09282010202D

 31 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (79)
4874

>  <Formula> (79)
C24H28O4

>  <MolWeight> (79)
380.47672

>  <Cat> (79)
S9201

>  <Name> (79)
Levistilide A

>  <Synonyms> (79)
Diligustilide

>  <Target> (79)
P-gp

>  <Form> (79)
Free Base

>  <CAS> (79)
88182-33-6

>  <URL> (79)
http://www.selleckchem.com/products/levistilide-a.html

$$$$

csChFnd80/09282010202D

 44 47  0  0  0  0  0  0  0  0999 V2000
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 40 43  1  1  0  0  0
A   44
xH2O
M  END
>  <Mol_ID> (80)
5129

>  <Formula> (80)
C27H30O16R

>  <MolWeight> (80)
610.5175

>  <Cat> (80)
S6264

>  <Name> (80)
Rutin hydrate

>  <Synonyms> (80)
Quercetin-3-O-rutinoside, Rutoside, Sophorin

>  <Target> (80)
Others

>  <Form> (80)
free base

>  <CAS> (80)
207671-50-9

>  <URL> (80)
http://www.selleck.cn/products/rutin-hydrate.html

$$$$

csChFnd80/09282010202D

 13 13  0  0  0  0  0  0  0  0999 V2000
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    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    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
  1  3  1  0  0  0  0
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  2  6  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> (81)
6663

>  <Formula> (81)
C8H7BrO3

>  <MolWeight> (81)
231.04338

>  <Cat> (81)
S6495

>  <Name> (81)
6-Bromo-2-hydroxy-3-methoxybenzaldehyde

>  <Synonyms> (81)
N/A

>  <Target> (81)
Others

>  <Form> (81)
free base

>  <CAS> (81)
20035-41-0

>  <URL> (81)
http://www.selleck.cn/products/6-bromo-2-hydroxy-3-methoxybenzaldehyde.html

$$$$

csChFnd80/09282010202D

 20 21  0  0  0  0  0  0  0  0999 V2000
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   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 19  2  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
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  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
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 10 15  1  0  0  0  0
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 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (82)
6771

>  <Formula> (82)
C14H12N2O4

>  <MolWeight> (82)
272.25608

>  <Cat> (82)
S6568

>  <Name> (82)
ML346

>  <Synonyms> (82)
N/A

>  <Target> (82)
HSP (e.g. HSP90)

>  <Form> (82)
Free Base

>  <CAS> (82)
100872-83-1

>  <URL> (82)
http://www.selleck.cn/products/ml346.html

$$$$

csChFnd80/09282010202D

 25 29  0  0  0  0  0  0  0  0999 V2000
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  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9 10  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
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 13 14  1  0  0  0  0
  8 11  1  0  0  0  0
 17 18  2  0  0  0  0
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 20 25  2  0  0  0  0
 19 22  2  0  0  0  0
  7 24  1  0  0  0  0
M  END
>  <Mol_ID> (83)
6790

>  <Formula> (83)
C17H16N8

>  <MolWeight> (83)
332.36254

>  <Cat> (83)
S6623

>  <Name> (83)
APY29

>  <Synonyms> (83)
N/A

>  <Target> (83)
IRE1

>  <Form> (83)
Free Base

>  <CAS> (83)
1216665-49-4

>  <URL> (83)
http://www.selleck.cn/products/apy29.html

$$$$

csChFnd80/09282010202D

 19 22  0  0  0  0  0  0  0  0999 V2000
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  6  7  1  0  0  0  0
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 15 18  1  0  0  0  0
 17 18  2  0  0  0  0
  4  8  1  0  0  0  0
  3 19  1  0  0  0  0
M  END
>  <Mol_ID> (84)
6809

>  <Formula> (84)
C15H9N3O

>  <MolWeight> (84)
247.25146

>  <Cat> (84)
S6711

>  <Name> (84)
IQ-1S

>  <Synonyms> (84)
N/A

>  <Target> (84)
JNK

>  <Form> (84)
Free Base

>  <CAS> (84)
23146-22-7

>  <URL> (84)
http://www.selleck.cn/products/iq-1s.html

$$$$

csChFnd80/09282010202D

 33 36  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (85)
6817

>  <Formula> (85)
C24H21Cl2N3OS3

>  <MolWeight> (85)
534.54404

>  <Cat> (85)
S6721

>  <Name> (85)
JG98

>  <Synonyms> (85)
N/A

>  <Target> (85)
HSP (e.g. HSP90)

>  <Form> (85)
Free Base

>  <CAS> (85)
1456551-16-8

>  <URL> (85)
http://www.selleck.cn/products/jg98.html

$$$$

csChFnd80/09282010202D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   14.7487    1.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4632    3.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1009    2.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  5  1  0  0  0  0
  5  3  2  0  0  0  0
  3  2  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4  6  1  0  0  0  0
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 11 15  1  0  0  0  0
 15 14  2  0  0  0  0
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 10  6  1  0  0  0  0
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 18 16  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 28  1  0  0  0  0
 28 26  1  0  0  0  0
 26 25  1  0  0  0  0
M  END
>  <Mol_ID> (86)
6825

>  <Formula> (86)
C22H25ClN6O

>  <MolWeight> (86)
424.9265

>  <Cat> (86)
S6730

>  <Name> (86)
CC-401 Hydrochloride

>  <Synonyms> (86)
N/A

>  <Target> (86)
JNK

>  <Form> (86)
Hydrochloride

>  <CAS> (86)
1438391-30-0

>  <URL> (86)
http://www.selleck.cn/products/cc-401-hydrochloride.html

$$$$

csChFnd80/09282010202D

 24 26  0  0  0  0  0  0  0  0999 V2000
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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
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 14 15  2  0  0  0  0
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 22 23  1  0  0  0  0
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 17 18  1  0  0  0  0
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 10 13  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (87)
6833

>  <Formula> (87)
C17H15N5O2

>  <MolWeight> (87)
321.3333

>  <Cat> (87)
S6740

>  <Name> (87)
DB07268

>  <Synonyms> (87)
N/A

>  <Target> (87)
JNK

>  <Form> (87)
Free Base

>  <CAS> (87)
929007-72-7

>  <URL> (87)
http://www.selleck.cn/products/db07268.html

$$$$

csChFnd80/09282010202D

 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
    7.2309    6.3159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0538    7.4485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870   10.2485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1 31  2  0  0  0  0
  2  3  1  0  0  0  0
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  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
 12 17  1  0  0  0  0
 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
 28 30  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (88)
6848

>  <Formula> (88)
C25H26N8O

>  <MolWeight> (88)
454.52694

>  <Cat> (88)
S7716

>  <Name> (88)
TAS-116

>  <Synonyms> (88)
N/A

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

>  <Form> (88)
Free Base

>  <CAS> (88)
1260533-36-5

>  <URL> (88)
http://www.selleck.cn/products/tas-116.html

$$$$

csChFnd80/09282010202D

 26 28  0  0  0  0  0  0  0  0999 V2000
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   10.9119    2.1000    0.0000 N   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
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
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 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Mol_ID> (89)
7116

>  <Formula> (89)
C18H19NO7

>  <MolWeight> (89)
361.34596

>  <Cat> (89)
S8875

>  <Name> (89)
MKC8866

>  <Synonyms> (89)
IRE1-IN-8866

>  <Target> (89)
IRE1

>  <Form> (89)
Free Base

>  <CAS> (89)
1338934-59-0

>  <URL> (89)
http://www.selleckchem.com/products/mkc8866.html

$$$$
