
csChFnd80/06072115072D

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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
csChFnd80/06072115072D

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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
csChFnd80/06072115072D

 34 37  0  0  0  0  0  0  0  0999 V2000
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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

$$$$
zm447439.cdx
csChFnd80/06072115072D

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M  END
>  <Mol_ID> (4)
63

>  <Formula> (4)
C29H31N5O4

>  <MolWeight> (4)
513.58754

>  <Cat> (4)
S1103

>  <Name> (4)
ZM-447439

>  <Synonyms> (4)
N/A

>  <Target> (4)
Aurora Kinase

>  <Form> (4)
Free Base

>  <CAS> (4)
331771-20-1

>  <URL> (4)
http://www.selleckchem.com/products/ZM-447439.html

$$$$
untitled.cdx
csChFnd80/06072115072D

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M  END
>  <Mol_ID> (5)
84

>  <Formula> (5)
C31H43N3O8

>  <MolWeight> (5)
585.68842

>  <Cat> (5)
S1141

>  <Name> (5)
17-AAG (Tanespimycin)

>  <Synonyms> (5)
N/A 

>  <Target> (5)
HSP

>  <Form> (5)
Free Base

>  <CAS> (5)
75747-14-7

>  <URL> (5)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

$$$$
17-DMAG.cdx
csChFnd80/06072115072D

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M  END
>  <Mol_ID> (6)
86

>  <Formula> (6)
C32H49ClN4O8

>  <MolWeight> (6)
653.20646

>  <Cat> (6)
S1142

>  <Name> (6)
17-DMAG HCl (Alvespimycin)

>  <Synonyms> (6)
NSC 707545 

>  <Target> (6)
HSP

>  <Form> (6)
Hydrochloride

>  <CAS> (6)
467214-21-7

>  <URL> (6)
http://www.selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

$$$$
BIIB021 (CNF2024).cdx
csChFnd80/06072115072D

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M  END
>  <Mol_ID> (7)
104

>  <Formula> (7)
C14H15ClN6O

>  <MolWeight> (7)
318.7615

>  <Cat> (7)
S1175

>  <Name> (7)
BIIB021

>  <Synonyms> (7)
CNF2024

>  <Target> (7)
HSP

>  <Form> (7)
Free Base

>  <CAS> (7)
848695-25-0

>  <URL> (7)
http://www.selleckchem.com/products/BIIB021.html

$$$$
Cladribine.cdx
csChFnd80/06072115072D

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 17 18  1  0  0  0  0
 14 19  1  1  0  0  0
 12  9  1  6  0  0  0
M  END
>  <Mol_ID> (8)
122

>  <Formula> (8)
C10H12ClN5O3

>  <MolWeight> (8)
285.68698

>  <Cat> (8)
S1199

>  <Name> (8)
Cladribine

>  <Synonyms> (8)
Leustatin

>  <Target> (8)
DNA/RNA Synthesis

>  <Form> (8)
Free Base

>  <CAS> (8)
4291-63-8

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

$$$$
Asenapine maleate.cdx
csChFnd80/06072115072D

 30 32  0  0  0  0  0  0  0  0999 V2000
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   11.6004    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  1  0  0  0  0
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  5 12  1  0  0  0  0
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 15  6  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  4  1  0  0  0  0
  3 19  1  1  0  0  0
  4 20  1  6  0  0  0
 17 21  1  0  0  0  0
 13 22  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 23 24  2  0  0  0  0
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 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (9)
164

>  <Formula> (9)
C21H20ClNO5

>  <MolWeight> (9)
401.8402

>  <Cat> (9)
S1283

>  <Name> (9)
Asenapine maleate

>  <Synonyms> (9)
Saphris

>  <Target> (9)
Adrenergic Receptor, 5-HT Receptor

>  <Form> (9)
Maleate

>  <CAS> (9)
65576-45-6, 135883-08-8 (Maleic acid)

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

$$$$
resveratrol.cdx
csChFnd80/06072115072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.3476    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    3.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7339    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0963    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4486    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4385    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0762    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7239    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0627    4.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
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M  END
>  <Mol_ID> (10)
251

>  <Formula> (10)
C14H12O3

>  <MolWeight> (10)
228.24328

>  <Cat> (10)
S1396

>  <Name> (10)
Resveratrol

>  <Synonyms> (10)
N/A

>  <Target> (10)
Sirtuin

>  <Form> (10)
Free Base

>  <CAS> (10)
501-36-0

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

$$$$
sp600125.cdx
csChFnd80/06072115072D

 17 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (11)
286

>  <Formula> (11)
C14H8N2O

>  <MolWeight> (11)
220.22612

>  <Cat> (11)
S1460

>  <Name> (11)
SP600125

>  <Synonyms> (11)
N/A

>  <Target> (11)
JNK

>  <Form> (11)
Free Base

>  <CAS> (11)
129-56-6

>  <URL> (11)
http://www.selleckchem.com/products/SP600125.html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/06072115072D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (12)
353

>  <Formula> (12)
C31H37N5O3

>  <MolWeight> (12)
527.65718

>  <Cat> (12)
S1574

>  <Name> (12)
BIRB 796 (Doramapimod)

>  <Synonyms> (12)
N/A

>  <Target> (12)
p38 MAPK

>  <Form> (12)
Free Base

>  <CAS> (12)
285983-48-4

>  <URL> (12)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/06072115072D

 15 15  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
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M  END
>  <Mol_ID> (13)
383

>  <Formula> (13)
C13H18O2

>  <MolWeight> (13)
206.28082

>  <Cat> (13)
S1638

>  <Name> (13)
Ibuprofen (Advil)

>  <Synonyms> (13)
Brufen, Nurofen, Motrin 

>  <Target> (13)
COX

>  <Form> (13)
Free Base

>  <CAS> (13)
15687-27-1

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

$$$$
Adenosine.cdx
csChFnd80/06072115072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6157    3.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.7240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6943    1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0866    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.1287    3.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7608    0.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  6  0  0  0
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 14  7  1  0  0  0  0
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 18 12  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (14)
389

>  <Formula> (14)
C10H13N5O4

>  <MolWeight> (14)
267.24132

>  <Cat> (14)
S1647

>  <Name> (14)
Adenosine (Adenocard)

>  <Synonyms> (14)
Adenocard

>  <Target> (14)
Others

>  <Form> (14)
Free Base

>  <CAS> (14)
58-61-7

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

$$$$
clemastine fumarate.cdx
csChFnd80/06072115072D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.2569    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8900    6.4325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    5.8404    4.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9368    4.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    5.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    6.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    7.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    8.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    5.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  8 17  1  1  0  0  0
  8 18  1  6  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 13 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (15)
479

>  <Formula> (15)
C25H30ClNO5

>  <MolWeight> (15)
459.9624

>  <Cat> (15)
S1847

>  <Name> (15)
Clemastine Fumarate

>  <Synonyms> (15)
Tavist, Agasten 

>  <Target> (15)
Histamine Receptor

>  <Form> (15)
Fumarate

>  <CAS> (15)
14976-57-9

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

$$$$
Metformin hydrochloride.cdx
csChFnd80/06072115072D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140    1.9976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (16)
486

>  <Formula> (16)
C4H12ClN5

>  <MolWeight> (16)
165.62458

>  <Cat> (16)
S1950

>  <Name> (16)
Metformin hydrochloride (Glucophage)

>  <Synonyms> (16)
Glucophage, Riomet, Diabex

>  <Target> (16)
Others

>  <Form> (16)
Hydrochloride

>  <CAS> (16)
1115-70-4

>  <URL> (16)
http://www.selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/06072115072D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8356   13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
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 16 10  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (17)
492

>  <Formula> (17)
C32H37NO8

>  <MolWeight> (17)
563.63808

>  <Cat> (17)
S1972

>  <Name> (17)
Tamoxifen Citrate (Nolvadex)

>  <Synonyms> (17)
Istubal

>  <Target> (17)
Estrogen/progestogen Receptor

>  <Form> (17)
Citrate

>  <CAS> (17)
54965-24-1

>  <URL> (17)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
Troxerutin.cdx
csChFnd80/06072115072D

 52 56  0  0  0  0  0  0  0  0999 V2000
    4.8371    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1117    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9615    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (18)
511

>  <Formula> (18)
C33H42O19

>  <MolWeight> (18)
742.67518

>  <Cat> (18)
S2369

>  <Name> (18)
Troxerutin

>  <Synonyms> (18)
Trihydroxyethylrutin, Troxerutin

>  <Target> (18)
Thrombin

>  <Form> (18)
Free Base

>  <CAS> (18)
7085-55-4

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

$$$$
Polydatin.cdx
csChFnd80/06072115072D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (19)
531

>  <Formula> (19)
C20H22O8

>  <MolWeight> (19)
390.38388

>  <Cat> (19)
S2390

>  <Name> (19)
Polydatin(Piceid)

>  <Synonyms> (19)
Piceid, 3,4,5-Tsg, 3,4,5-Trihydroxystilbene-3-beta-monoglucoside 

>  <Target> (19)
Phospholipase (e.g. PLA)

>  <Form> (19)
Free Base

>  <CAS> (19)
65914-17-2

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

$$$$
AT13387.cdx
csChFnd80/06072115072D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (20)
548

>  <Formula> (20)
C24H31N3O3

>  <MolWeight> (20)
409.52124

>  <Cat> (20)
S1163

>  <Name> (20)
Onalespib (AT13387)

>  <Synonyms> (20)
N/A

>  <Target> (20)
HSP

>  <Form> (20)
Free Base

>  <CAS> (20)
912999-49-6

>  <URL> (20)
http://www.selleckchem.com/products/at13387.html

$$$$
Ganetespib(STA-9090).cdx
csChFnd80/06072115072D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (21)
551

>  <Formula> (21)
C20H20N4O3

>  <MolWeight> (21)
364.3978

>  <Cat> (21)
S1159

>  <Name> (21)
Ganetespib (STA-9090)

>  <Synonyms> (21)
N/A 

>  <Target> (21)
HSP

>  <Form> (21)
Free Base

>  <CAS> (21)
888216-25-9

>  <URL> (21)
http://www.selleckchem.com/products/ganetespib-sta-9090.html

$$$$
KW-2478.cdx
csChFnd80/06072115072D

 41 43  0  0  0  0  0  0  0  0999 V2000
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    8.4828    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  2 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 10 19  2  0  0  0  0
 13 20  1  0  0  0  0
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 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 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 25  1  0  0  0  0
  7 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (22)
561

>  <Formula> (22)
C30H42N2O9

>  <MolWeight> (22)
574.66248

>  <Cat> (22)
S2685

>  <Name> (22)
KW-2478

>  <Synonyms> (22)
N/A

>  <Target> (22)
HSP

>  <Form> (22)
Free Base

>  <CAS> (22)
819812-04-9

>  <URL> (22)
http://www.selleckchem.com/products/kw-2478.html

$$$$
Tebipenem pivoxil.cdx
csChFnd80/06072115072D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.4229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8249    7.4229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1564    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    6.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1564    7.8555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3744    6.7229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5868    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1564    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1975    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9893    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7810    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2017    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5875    9.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    8.8229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5868    8.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9733    9.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3561    9.5904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9917   10.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0017   11.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7543   11.1922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 10 20  2  0  0  0  0
  2 21  2  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
  1 25  1  1  0  0  0
  7 26  1  1  0  0  0
  4 27  1  6  0  0  0
  9 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30  9  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
M  END
>  <Mol_ID> (23)
656

>  <Formula> (23)
C22H31N3O6S2

>  <MolWeight> (23)
497.62804

>  <Cat> (23)
S2159

>  <Name> (23)
Tebipenem pivoxil (L-084)

>  <Synonyms> (23)
L-084, TBPM-PI, ME1211 

>  <Target> (23)
Antifection

>  <Form> (23)
Free Base

>  <CAS> (23)
161715-24-8

>  <URL> (23)
http://www.selleckchem.com/products/Tebipenem-pivoxil(L-084).html

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/06072115072D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7357    7.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739    8.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    0.0802    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (24)
708

>  <Formula> (24)
C20H18ClNO4

>  <MolWeight> (24)
371.81422

>  <Cat> (24)
S2271

>  <Name> (24)
Berberine chloride

>  <Synonyms> (24)
N/A

>  <Target> (24)
Antifection

>  <Form> (24)
chloride

>  <CAS> (24)
633-65-8

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

$$$$
Honokiol.cdx
csChFnd80/06072115072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (25)
733

>  <Formula> (25)
C18H18O2

>  <MolWeight> (25)
266.33432

>  <Cat> (25)
S2310

>  <Name> (25)
Honokiol

>  <Synonyms> (25)
N/A

>  <Target> (25)
Akt, MEK

>  <Form> (25)
Free Base

>  <CAS> (25)
35354-74-6

>  <URL> (25)
http://www.selleckchem.com/products/Honokiol.html

$$$$
Icariin.cdx
csChFnd80/06072115072D

 48 52  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (26)
735

>  <Formula> (26)
C33H40O15

>  <MolWeight> (26)
676.6617

>  <Cat> (26)
S2312

>  <Name> (26)
Icariin

>  <Synonyms> (26)
N/A

>  <Target> (26)
PDE

>  <Form> (26)
Free Base

>  <CAS> (26)
489-32-7

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

$$$$
Myricetin.cdx
csChFnd80/06072115072D

 23 25  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (27)
745

>  <Formula> (27)
C15H10O8

>  <MolWeight> (27)
318.2351

>  <Cat> (27)
S2326

>  <Name> (27)
Myricetin (Cannabiscetin)

>  <Synonyms> (27)
Cannabiscetin, Myricetol, Myricitin

>  <Target> (27)
NULL

>  <Form> (27)
Free Base

>  <CAS> (27)
529-44-2

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

$$$$
Sodium Danshensu.cdx
csChFnd80/06072115072D

 15 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (28)
768

>  <Formula> (28)
C9H9NaO5

>  <MolWeight> (28)
220.15453

>  <Cat> (28)
S2401

>  <Name> (28)
Sodium Danshensu

>  <Synonyms> (28)
N/A

>  <Target> (28)
P450

>  <Form> (28)
Sodium Salt

>  <CAS> (28)
67920-52-9

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

$$$$
Phenformin hydrochloride.cdx
csChFnd80/06072115072D

 16 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (29)
852

>  <Formula> (29)
C10H16ClN5

>  <MolWeight> (29)
241.72054

>  <Cat> (29)
S2542

>  <Name> (29)
Phenformin hydrochloride 

>  <Synonyms> (29)
N/A

>  <Target> (29)
AMPK

>  <Form> (29)
Hydrochloride 

>  <CAS> (29)
834-28-6

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

$$$$
CX-4945.cdx
csChFnd80/06072115072D

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M  END
>  <Mol_ID> (30)
869

>  <Formula> (30)
C19H12ClN3O2

>  <MolWeight> (30)
349.77048

>  <Cat> (30)
S2248

>  <Name> (30)
cx-4945 (Silmitasertib)

>  <Synonyms> (30)
N/A 

>  <Target> (30)
PKC

>  <Form> (30)
Free Base

>  <CAS> (30)
1009820-21-6

>  <URL> (30)
http://www.selleckchem.com/products/cx-4945-silmitasertib.html

$$$$
SNX2112.cdx
csChFnd80/06072115072D

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M  END
>  <Mol_ID> (31)
894

>  <Formula> (31)
C23H27F3N4O3

>  <MolWeight> (31)
464.4806896

>  <Cat> (31)
S2639

>  <Name> (31)
SNX-2112

>  <Synonyms> (31)
N/A

>  <Target> (31)
HSP

>  <Form> (31)
Free Base

>  <CAS> (31)
908112-43-6

>  <URL> (31)
http://www.selleckchem.com/products/snx-2112.html

$$$$
SNX5422.cdx
csChFnd80/06072115072D

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M  END
>  <Mol_ID> (32)
916

>  <Formula> (32)
C25H30F3N5O4

>  <MolWeight> (32)
521.5320096

>  <Cat> (32)
S2656

>  <Name> (32)
PF-04929113 (SNX-5422)

>  <Synonyms> (32)
N/A 

>  <Target> (32)
HSP

>  <Form> (32)
Free Base

>  <CAS> (32)
908115-27-5

>  <URL> (32)
http://www.selleckchem.com/products/pf-04929113.html

$$$$
Geldanamycin.cdx
csChFnd80/06072115072D

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M  END
>  <Mol_ID> (33)
922

>  <Formula> (33)
C29H40N2O9

>  <MolWeight> (33)
560.6359

>  <Cat> (33)
S2713

>  <Name> (33)
Geldanamycin

>  <Synonyms> (33)
N/A

>  <Target> (33)
HSP

>  <Form> (33)
Free Base

>  <CAS> (33)
30562-34-6

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

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/06072115072D

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>  <Mol_ID> (34)
944

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C21H21Cl2NO5

>  <MolWeight> (34)
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S2679

>  <Name> (34)
Flavopiridol (Alvocidib) HCl

>  <Synonyms> (34)
N/A

>  <Target> (34)
CDK

>  <Form> (34)
Hydrochloride

>  <CAS> (34)
131740-09-5

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

$$$$
Triptolide.cdx
csChFnd80/06072115072D

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M  END
>  <Mol_ID> (35)
1124

>  <Formula> (35)
C20H24O6

>  <MolWeight> (35)
360.40096

>  <Cat> (35)
S3604

>  <Name> (35)
Triptolide

>  <Synonyms> (35)
N/A

>  <Target> (35)
NF-¦ÊB

>  <Form> (35)
Free Base

>  <CAS> (35)
38748-32-2

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

$$$$
Salubrinal.cdx
csChFnd80/06072115072D

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>  <Mol_ID> (36)
1162

>  <Formula> (36)
C21H17Cl3N4OS

>  <MolWeight> (36)
479.80988

>  <Cat> (36)
S2923

>  <Name> (36)
Salubrinal

>  <Synonyms> (36)
N/A

>  <Target> (36)
PERK

>  <Form> (36)
Free Base

>  <CAS> (36)
137975-06-5

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

$$$$
Melatonin.cdx
csChFnd80/06072115072D

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>  <Mol_ID> (37)
1168

>  <Formula> (37)
C13H16N2O2

>  <MolWeight> (37)
232.27834

>  <Cat> (37)
S1204

>  <Name> (37)
Melatonin

>  <Synonyms> (37)
Melatonex

>  <Target> (37)
MT Receptor

>  <Form> (37)
Free Base

>  <CAS> (37)
73-31-4

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

$$$$
Pranoprofen.cdx
csChFnd80/06072115072D

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>  <Mol_ID> (38)
1187

>  <Formula> (38)
C15H13NO3

>  <MolWeight> (38)
255.26862

>  <Cat> (38)
S1960

>  <Name> (38)
Pranoprofen

>  <Synonyms> (38)
N/A

>  <Target> (38)
COX

>  <Form> (38)
Free Base

>  <CAS> (38)
52549-17-4

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

$$$$
Atorvastatin calcium.cdx
csChFnd80/06072115072D

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M  END
>  <Mol_ID> (39)
1203

>  <Formula> (39)
C66H68CaF2N4O10

>  <MolWeight> (39)
1155.3417264

>  <Cat> (39)
S2077

>  <Name> (39)
Atorvastatin calcium (Lipitor)

>  <Synonyms> (39)
N/A

>  <Target> (39)
HMG-CoA Reductase

>  <Form> (39)
Calcium 

>  <CAS> (39)
134523-03-8

>  <URL> (39)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
Niflumic acid.cdx
csChFnd80/06072115072D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (40)
1236

>  <Formula> (40)
C13H9F3N2O2

>  <MolWeight> (40)
282.2179696

>  <Cat> (40)
S3018

>  <Name> (40)
Niflumic acid

>  <Synonyms> (40)
N/A

>  <Target> (40)
GABA Receptor

>  <Form> (40)
Free Base

>  <CAS> (40)
4394-00-7

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

$$$$
JNK-IN-8.cdx
csChFnd80/06072115072D

 38 41  0  0  0  0  0  0  0  0999 V2000
   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (41)
1279

>  <Formula> (41)
C29H29N7O2

>  <MolWeight> (41)
507.58626

>  <Cat> (41)
S4901

>  <Name> (41)
JNK-IN-8

>  <Synonyms> (41)
N/A

>  <Target> (41)
Free Base

>  <Form> (41)
Free Base

>  <CAS> (41)
1410880-22-6

>  <URL> (41)
http://www.selleckchem.com/products/jnk-in-8.html

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/06072115072D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (42)
1465

>  <Formula> (42)
C8H7NO2S

>  <MolWeight> (42)
181.21168

>  <Cat> (42)
S2930

>  <Name> (42)
Pifithrin-¦Ì

>  <Synonyms> (42)
NSC 303580, PFT¦Ì

>  <Target> (42)
p53

>  <Form> (42)
Free Base

>  <CAS> (42)
64984-31-2

>  <URL> (42)
http://www.selleckchem.com/products/pifithrin-u.html

$$$$
(S)-(+)-FLURBIPROFEN.cdx
csChFnd80/06072115072D

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>  <Mol_ID> (43)
1467

>  <Formula> (43)
C15H13FO2

>  <MolWeight> (43)
244.2609232

>  <Cat> (43)
S1679

>  <Name> (43)
Flurbiprofen

>  <Synonyms> (43)
Urbifen, Ansaid, Flurwood, Froben

>  <Target> (43)
COX

>  <Form> (43)
Free Base

>  <CAS> (43)
51543-39-6

>  <URL> (43)
http://www.selleckchem.com/products/Flurbiprofen(Ansaid).html

$$$$
Lubiprostone.cdx
csChFnd80/06072115072D

 27 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (44)
1471

>  <Formula> (44)
C20H32F2O5

>  <MolWeight> (44)
390.4618864

>  <Cat> (44)
S1675

>  <Name> (44)
Lubiprostone

>  <Synonyms> (44)
Amitiza, RU-0211, SPI-0211

>  <Target> (44)
Others

>  <Form> (44)
Free Base

>  <CAS> (44)
136790-76-6

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

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/06072115072D

 29 32  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (45)
1562

>  <Formula> (45)
C21H20ClNO5

>  <MolWeight> (45)
401.8402

>  <Cat> (45)
S1230

>  <Name> (45)
Flavopiridol (Alvocidib)

>  <Synonyms> (45)
NSC 649890 HCl,HMR-1275

>  <Target> (45)
CDK

>  <Form> (45)
Free Base

>  <CAS> (45)
146426-40-6

>  <URL> (45)
http://www.selleckchem.com/products/Flavopiridol.html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/06072115072D

 41 42  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (46)
1563

>  <Formula> (46)
C32H37NO8

>  <MolWeight> (46)
563.63808

>  <Cat> (46)
S1238

>  <Name> (46)
Tamoxifen

>  <Synonyms> (46)
10540-29-1

>  <Target> (46)
Estrogen/progestogen Receptor

>  <Form> (46)
Free Base

>  <CAS> (46)
ICI 46474

>  <URL> (46)
http://www.selleckchem.com/products/Nolvadex.html

$$$$
Fenofibric acid.cdx
csChFnd80/06072115072D

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    4.8825    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527    3.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    5.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  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
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (47)
1572

>  <Formula> (47)
C17H15ClO4

>  <MolWeight> (47)
318.7516

>  <Cat> (47)
S4527

>  <Name> (47)
Fenofibric acid

>  <Synonyms> (47)
NSC 281318, Trilipix, FNF acid

>  <Form> (47)
Free Base

>  <CAS> (47)
42017-89-0

>  <URL> (47)
http://www.selleckchem.com/products/fenofibric-acid.html

$$$$
Cinchonine.cdx
csChFnd80/06072115072D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8087    5.0754    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1021    4.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    5.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    6.1861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8087    6.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    7.5861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4485    8.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361    7.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    3.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8734    8.2861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  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  3  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 22  1  6  0  0  0
 12 23  1  6  0  0  0
 19 24  1  1  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (48)
1866

>  <Formula> (48)
C19H22N2O

>  <MolWeight> (48)
294.39078

>  <Cat> (48)
S2283

>  <Synonyms> (48)
N/A

>  <Target> (48)
Others

>  <Form> (48)
free base

>  <CAS> (48)
118-10-5

>  <URL> (48)
http://www.selleckchem.com/products/cinchonine.html

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/06072115072D

 38 41  0  0  0  0  0  0  0  0999 V2000
    7.3740    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539    2.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3740    4.9040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7061    3.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539    1.4205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7061    5.3285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1362    5.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450    6.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    2.8115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.5334    6.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4993    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    2.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4411    5.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    1.4205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8087    6.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2448    7.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7281    5.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3252    8.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7438    9.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8302   10.8281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8675   11.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8811   11.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7810    9.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976    2.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539    4.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    2.0985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 35  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 36  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 37  1  6  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  1  0  0  0  0
  7 10  1  1  0  0  0
  8 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 13 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 38  1  1  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (49)
1874

>  <Formula> (49)
C26H45NO6S

>  <MolWeight> (49)
499.7036

>  <Cat> (49)
S3654

>  <Name> (49)
Tauroursodeoxycholic Acid

>  <Synonyms> (49)
N/A

>  <Target> (49)
Others

>  <Form> (49)
free base

>  <CAS> (49)
14605-22-2

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

$$$$
S3940 3'-Hydroxypterostilbene.cdx
csChFnd80/06072115072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    9.6900    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900    7.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1149    7.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900    8.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (50)
1877

>  <Formula> (50)
C16H16O4

>  <MolWeight> (50)
272.29584

>  <Cat> (50)
S3940

>  <Name> (50)
3'-Hydroxypterostilbene

>  <Synonyms> (50)
3'-HPT

>  <Target> (50)
Others

>  <Form> (50)
free base

>  <CAS> (50)
475231-21-1

>  <URL> (50)
http://www.selleckchem.com/products/3-hydroxypterostilbene.html

$$$$
S3814 Tubeimoside I.cdx
csChFnd80/06072115072D

 95105  0  0  0  0  0  0  0  0999 V2000
   17.0347   11.2562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8343   11.9674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0347    9.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570   10.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570   11.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6011   11.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8343   13.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8343    9.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570    9.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2903   11.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570   13.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6011    9.8560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3231   11.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0347   14.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6011    8.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5349    6.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8676    9.1450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1566    6.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.1015    9.3114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8676    7.7226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.8676   10.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239   12.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (51)
1888

>  <Formula> (51)
C63H98O29

>  <MolWeight> (51)
1319.43482

>  <Cat> (51)
S3814

>  <Name> (51)
Tubeimoside I

>  <Synonyms> (51)
Lobatoside H

>  <Target> (51)
Others

>  <Form> (51)
free base

>  <CAS> (51)
102040-03-9

>  <URL> (51)
http://www.selleckchem.com/products/tubeimoside-i.html

$$$$
S3957 Gamma-Oryzanol.cdx
csChFnd80/06072115072D

 47 52  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (52)
1909

>  <Formula> (52)
C40H58O4

>  <MolWeight> (52)
602.88612

>  <Cat> (52)
S3957

>  <Name> (52)
Gamma-Oryzanol

>  <Synonyms> (52)
N/A

>  <Target> (52)
Others

>  <Form> (52)
free base

>  <CAS> (52)
11042-64-1

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

$$$$
S3771 Stachydrine.cdx
csChFnd80/06072115072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.5939    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    2.1586    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    0.4410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    3.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    0.8539    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1841    3.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0576    3.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
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  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
>  <Mol_ID> (53)
1914

>  <Formula> (53)
C7H13NO2

>  <MolWeight> (53)
143.18362

>  <Cat> (53)
S3771

>  <Name> (53)
Stachydrine

>  <Synonyms> (53)
	Proline betaine, L-stachydrine, Methyl hygrate betaine

>  <Target> (53)
Others

>  <Form> (53)
inner salt

>  <CAS> (53)
471-87-4

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

$$$$
S3811 Ginsenoside Re.cdx
csChFnd80/06072115072D

 72 78  0  0  0  0  0  0  0  0999 V2000
    6.0656    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6415    2.0994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8543    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4280    4.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294    1.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5019   12.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4257   17.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
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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
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 32 33  1  0  0  0  0
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 27 39  1  0  0  0  0
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 47 52  1  0  0  0  0
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 51 55  1  6  0  0  0
 50 56  1  1  0  0  0
 49 57  1  6  0  0  0
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 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
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 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
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M  END
>  <Mol_ID> (54)
1951

>  <Formula> (54)
C48H82O18

>  <MolWeight> (54)
947.15388

>  <Cat> (54)
S3811

>  <Name> (54)
Ginsenoside Re

>  <Synonyms> (54)
 Panaxoside Re, Sanchinoside Re, Chikusetsusaponin Ivc

>  <Target> (54)
Others

>  <Form> (54)
free base

>  <CAS> (54)
52286-59-6

>  <URL> (54)
http://www.selleckchem.com/products/ginsenoside-re.html

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/06072115072D

 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
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    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
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    9.7465    6.3343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0158    8.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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    2.4161    4.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  1  2  1  0  0  0  0
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  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
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  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
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 12 20  1  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
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 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> (55)
1979

>  <Formula> (55)
C41H68O14

>  <MolWeight> (55)
784.97022

>  <Cat> (55)
S3901

>  <Name> (55)
Astragaloside IV

>  <Synonyms> (55)
AST-IV, AS-IV

>  <Target> (55)
Others

>  <Form> (55)
free base

>  <CAS> (55)
84687-43-4

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

$$$$
S3794 Palmitic acid.cdx
csChFnd80/06072115072D

 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> (56)
1985

>  <Formula> (56)
C16H32O2

>  <MolWeight> (56)
256.42408

>  <Cat> (56)
S3794

>  <Name> (56)
Palmitic acid

>  <Synonyms> (56)
hexadecanoic acid, Cetylic acid

>  <Target> (56)
Others

>  <Form> (56)
free base

>  <CAS> (56)
21096

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

$$$$
XL888.cdx
csChFnd80/06072115072D

 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
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    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
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   16.3196    2.0936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
  1 16  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  1  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (57)
2026

>  <Formula> (57)
C29H37N5O3

>  <MolWeight> (57)
503.63578

>  <Cat> (57)
S7122

>  <Name> (57)
XL888

>  <Synonyms> (57)
N/A

>  <Target> (57)
HSP (e.g. HSP90)

>  <Form> (57)
Free Base

>  <CAS> (57)
1149705-71-4

>  <URL> (57)
https://www.selleckchem.com/products/xl888.html

$$$$
LDN-57444.cdx
csChFnd80/06072115072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9646    7.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2657    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    3.9016   11.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 16  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (58)
2046

>  <Formula> (58)
C17H11Cl3N2O3

>  <MolWeight> (58)
397.63984

>  <Cat> (58)
S7135

>  <Name> (58)
LDN-57444

>  <Synonyms> (58)
N/A

>  <Target> (58)
Proteasome

>  <Form> (58)
Free Base

>  <CAS> (58)
668467-91-2

>  <URL> (58)
http://www.selleckchem.com/products/ldn-57444.html

$$$$
S4772 alpha-Asarone.cdx
csChFnd80/06072115072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    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
    7.2746    2.8000    0.0000 O   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
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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
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (59)
2110

>  <Formula> (59)
C12H16O3

>  <MolWeight> (59)
208.25364

>  <Cat> (59)
S4772

>  <Name> (59)
alpha-Asarone

>  <Synonyms> (59)
trans-Asarone

>  <Target> (59)
Others

>  <Form> (59)
free base

>  <CAS> (59)
2883-98-9

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

$$$$
S3996 Thioctic acid.cdx
csChFnd80/06072115072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.2085    1.6794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9567    2.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    0.2839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206    2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374    1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472    2.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0605    1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    2.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4839    1.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    3.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (60)
2157

>  <Formula> (60)
C8H14O2S2

>  <MolWeight> (60)
206.32556

>  <Cat> (60)
S3996

>  <Name> (60)
Thioctic acid

>  <Synonyms> (60)
DL-¦Á-Lipoic Acid

>  <Target> (60)
Others

>  <Form> (60)
free base

>  <CAS> (60)
1077-28-7

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

$$$$
S5006 Teprenone.cdx
csChFnd80/06072115072D

 24 23  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
M  END
>  <Mol_ID> (61)
2195

>  <Formula> (61)
C23H38O

>  <MolWeight> (61)
330.54722

>  <Cat> (61)
S5006

>  <Name> (61)
Teprenone

>  <Synonyms> (61)
geranylgeranylacetone, Tetraprenylacetone

>  <Target> (61)
Others

>  <CAS> (61)
6809-52-5

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

$$$$
S4884 Trans-Zeatin.cdx
csChFnd80/06072115072D

 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
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M  END
>  <Mol_ID> (62)
2230

>  <Formula> (62)
C10H13N5O

>  <MolWeight> (62)
219.24312

>  <Cat> (62)
S4884

>  <Name> (62)
Trans-Zeatin

>  <Synonyms> (62)
(E)-Zeatin

>  <Target> (62)
Others

>  <CAS> (62)
1637-39-4

>  <URL> (62)
http://selleckchem.com/products/trans-zeatin.html

$$$$
Sodium valproate.cdx
csChFnd80/06072115072D

 11 10  0  0  0  0  0  0  0  0999 V2000
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  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (63)
2267

>  <Formula> (63)
C8H15NaO2

>  <MolWeight> (63)
166.19327

>  <Cat> (63)
S1168

>  <Name> (63)
Valproic acid sodium salt (Sodium valproate)

>  <Synonyms> (63)
N/A 

>  <Target> (63)
GABA Receptor, HDAC

>  <CAS> (63)
1069-66-5, 99-66-1 (FREE BASE)

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

$$$$
WY 14643.cdx
csChFnd80/06072115072D

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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (64)
2356

>  <Formula> (64)
C14H14ClN3O2S

>  <MolWeight> (64)
323.79786

>  <Cat> (64)
S8029

>  <Name> (64)
WY 14643 (Pirinixic Acid)

>  <Synonyms> (64)
N/A

>  <Target> (64)
PPAR

>  <Form> (64)
Free Base

>  <CAS> (64)
50892-23-4

>  <URL> (64)
http://www.selleckchem.com/products/wy-14643-pirinixic-acid.html

$$$$
S3003 Dinoprostone.cdx
csChFnd80/06072115072D

 25 25  0  0  0  0  0  0  0  0999 V2000
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    0.0000    3.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0425    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5 10  1  6  0  0  0
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 21 24  2  0  0  0  0
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M  END
>  <Mol_ID> (65)
2400

>  <Formula> (65)
C20H32O5

>  <MolWeight> (65)
352.46508

>  <Cat> (65)
S3003

>  <Name> (65)
Dinoprostone

>  <Form> (65)
free base

>  <CAS> (65)
363-24-6

$$$$
Risedronate sodium.cdx
csChFnd80/06072115072D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (66)
2401

>  <Formula> (66)
C7H10NNaO7P2

>  <MolWeight> (66)
305.094092

>  <Cat> (66)
S1428

>  <Name> (66)
Risedronate sodium

>  <Synonyms> (66)
Actonel

>  <Target> (66)
Others

>  <Form> (66)
Sodium salt

>  <CAS> (66)
115436-72-1

>  <URL> (66)
http://www.selleckchem.com/products/Risedronate-sodium.html

$$$$
PR-619.cdx
csChFnd80/06072115072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (67)
2474

>  <Formula> (67)
C7H5N5S2

>  <MolWeight> (67)
223.2781

>  <Cat> (67)
S7130

>  <Name> (67)
PR-619

>  <Synonyms> (67)
N/A

>  <Target> (67)
DUB

>  <Form> (67)
Free Base

>  <CAS> (67)
2645-32-1

>  <URL> (67)
http://www.selleckchem.com/products/pr-619.html

$$$$
DBeQ.cdx
csChFnd80/06072115072D

 26 29  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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 10  5  1  0  0  0  0
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 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (68)
2486

>  <Formula> (68)
C22H20N4

>  <MolWeight> (68)
340.421

>  <Cat> (68)
S7199

>  <Name> (68)
DBeQ

>  <Synonyms> (68)
N/A

>  <Target> (68)
p97

>  <Form> (68)
Free Base

>  <CAS> (68)
177355-84-9

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

$$$$
TUDC (tauroursodeoxycholate).cdx
csChFnd80/06072115072D

 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
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  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  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
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 13  3  1  0  0  0  0
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 11 30  1  1  0  0  0
 16 31  1  6  0  0  0
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 25 34  1  0  0  0  0
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 34 38  2  0  0  0  0
  6 39  1  6  0  0  0
 13 40  1  1  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (69)
2526

>  <Formula> (69)
C26H44NNaO6S

>  <MolWeight> (69)
521.68543

>  <Cat> (69)
S7896

>  <Name> (69)
Sodium Tauroursodeoxycholate (TUDC)

>  <Synonyms> (69)
N/A

>  <Target> (69)
Antifection

>  <Form> (69)
sodium salt

>  <CAS> (69)
35807-85-3

>  <URL> (69)
http://www.selleckchem.com/products/sodium-tauroursodeoxycholate-tudc.html

$$$$
MCB-613.cdx
csChFnd80/06072115072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  1  8  2  0  0  0  0
  5  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 11 12  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 10  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (70)
2540

>  <Formula> (70)
C20H20N2O

>  <MolWeight> (70)
304.3856

>  <Cat> (70)
S7913

>  <Name> (70)
MCB-613

>  <Synonyms> (70)
N/A

>  <Target> (70)
Others

>  <Form> (70)
Free Base

>  <CAS> (70)
1162656-22-5

>  <URL> (70)
http://www.selleckchem.com/products/mcb-613.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/06072115072D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.1078    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
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  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (71)
2566

>  <Formula> (71)
C8H16O2

>  <MolWeight> (71)
144.21144

>  <Cat> (71)
S3944

>  <Name> (71)
Valproic acid

>  <Synonyms> (71)
2-Propylvaleric Acid, Sodium valproate

>  <Target> (71)
HDAC1

>  <Form> (71)
free base

>  <CAS> (71)
99-66-1

>  <URL> (71)
http://www.selleckchem.com/products/valproic-acid.html

$$$$
ONC212.cdx
csChFnd80/06072115072D

 32 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.5157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4617    2.7282    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0617    0.3033    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  6  1  1  0  0  0  0
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 13  8  1  0  0  0  0
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 17 12  1  0  0  0  0
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 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
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 23 15  2  0  0  0  0
 20 24  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 20  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (72)
2578

>  <Formula> (72)
C24H23F3N4O

>  <MolWeight> (72)
440.4608296

>  <Cat> (72)
S8673

>  <Name> (72)
ONC212

>  <Synonyms> (72)
N/A

>  <Target> (72)
Others

>  <Form> (72)
free base

>  <CAS> (72)
1807861-48-8

>  <URL> (72)
http://www.selleckchem.com/products/onc212.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/06072115072D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.2024    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2024    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (73)
2649

>  <Formula> (73)
C24H27Cl2N5O

>  <MolWeight> (73)
472.41008

>  <Cat> (73)
S7306

>  <Name> (73)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (73)
BML-275,Compound C

>  <Target> (73)
AMPK

>  <Form> (73)
Dihydrochloride

>  <CAS> (73)
1219168-18-9

>  <URL> (73)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
Ebastine.cdx
csChFnd80/06072115072D

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>  <Mol_ID> (74)
2706

>  <Formula> (74)
C32H39NO2

>  <MolWeight> (74)
469.65756

>  <Cat> (74)
S4262

>  <Name> (74)
Ebastine

>  <Synonyms> (74)
N/A

>  <Target> (74)
Others

>  <Form> (74)
Free Base

>  <CAS> (74)
90729-43-4

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

$$$$
GSK2606414.cdx
csChFnd80/06072115072D

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>  <Mol_ID> (75)
2719

>  <Formula> (75)
C24H20F3N5O

>  <MolWeight> (75)
451.4437096

>  <Cat> (75)
S7307

>  <Name> (75)
GSK2606414

>  <Synonyms> (75)
N/A

>  <Target> (75)
PERK

>  <Form> (75)
Free Base

>  <CAS> (75)
1337531-36-8

>  <URL> (75)
http://www.selleckchem.com/products/gsk2606414.html

$$$$
NMS-873.cdx
csChFnd80/06072115072D

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>  <Mol_ID> (76)
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phosphatase

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Free Base

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1164470-53-4

>  <URL> (82)
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PERK

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http://www.selleckchem.com/products/nms-e973.html

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959763-06-5

>  <URL> (87)
http://www.selleckchem.com/products/ch5138303.html

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747413-08-7

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http://www.selleckchem.com/products/ver-50589.html

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>  <URL> (89)
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$$$$
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  2  3  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16  8  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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M  END
>  <Mol_ID> (90)
2876

>  <Formula> (90)
C20H18FN5O2

>  <MolWeight> (90)
379.3876232

>  <Cat> (90)
S7097

>  <Name> (90)
HSP990 (NVP-HSP990)

>  <Synonyms> (90)
N/A

>  <Target> (90)
HSP (e.g. HSP90)

>  <Form> (90)
Free Base

>  <CAS> (90)
934343-74-5

>  <URL> (90)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

$$$$
JNK Inhibitor IX.cdx
csChFnd80/06072115072D

 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> (91)
2924

>  <Formula> (91)
C20H16N2OS

>  <MolWeight> (91)
332.41884

>  <Cat> (91)
S7508

>  <Name> (91)
JNK inhibitor IX

>  <Synonyms> (91)
TCS JNK 5a

>  <Target> (91)
JNK

>  <Form> (91)
Free Base

>  <CAS> (91)
312917-14-9

>  <URL> (91)
http://www.selleckchem.com/products/jnk-inhibitor-ix.html

$$$$
DTP3.cdx
csChFnd80/06072115072D

 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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   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 15  1  0  0  0  0
 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
 10 31  1  6  0  0  0
 31 32  1  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> (92)
2937

>  <Formula> (92)
C26H35N7O5

>  <MolWeight> (92)
525.6

>  <Cat> (92)
S7637

>  <Name> (92)
DTP3

>  <Synonyms> (92)
N/A

>  <Target> (92)
JNK

>  <Form> (92)
Free Base

>  <CAS> (92)
no

>  <URL> (92)
http://www.selleckchem.com/products/dtp3.html

$$$$
LM-3572.cdx
csChFnd80/06072115072D

 29 31  0  0  0  0  0  0  0  0999 V2000
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 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (93)
3006

>  <Formula> (93)
C22H27FN4O2

>  <MolWeight> (93)
398.4737832

>  <Cat> (93)
S7781

>  <Name> (93)
Sunitinib

>  <Synonyms> (93)
SU11248

>  <Target> (93)
PDGFR

>  <Form> (93)
Free Base

>  <CAS> (93)
557795-19-4

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

$$$$
S-crizotinib.cdx
csChFnd80/06072115072D

 30 33  0  0  0  0  0  0  0  0999 V2000
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3013

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C21H22Cl2FN5O

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(S)-crizotinib

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>  <Target> (94)
MTH1

>  <Form> (94)
Free Base

>  <CAS> (94)
1374356-45-2

>  <URL> (94)
http://www.selleckchem.com/products/s-crizotinib.html

$$$$
STF-083010.cdx
csChFnd80/06072115072D

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>  <Mol_ID> (95)
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C15H11NO3S2

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S7771

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STF-083010

>  <Synonyms> (95)
N/A

>  <Target> (95)
Others

>  <Form> (95)
Free Base

>  <CAS> (95)
307543-71-1

>  <URL> (95)
http://www.selleckchem.com/products/stf-083010.html

$$$$
Anisomycin.cdx
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>  <Mol_ID> (96)
3035

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C14H19NO4

>  <MolWeight> (96)
265.30496

>  <Cat> (96)
S7409

>  <Name> (96)
Anisomycin

>  <Synonyms> (96)
Flagecidin 

>  <Target> (96)
JNK

>  <Form> (96)
Free Base

>  <CAS> (96)
22862-76-6

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

$$$$
KNK437.cdx
csChFnd80/06072115072D

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>  <Mol_ID> (97)
3040

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C13H11NO4

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KNK437

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N/A

>  <Target> (97)
HSP (e.g. HSP90)

>  <Form> (97)
Free Base

>  <CAS> (97)
218924-25-5

>  <URL> (97)
http://www.selleckchem.com/products/knk437.html

$$$$
VER155008.cdx
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>  <Mol_ID> (98)
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C25H23Cl2N7O4

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VER155008

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C07

>  <Target> (98)
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>  <Form> (98)
Free Base

>  <CAS> (98)
1134156-31-2

>  <URL> (98)
http://www.selleckchem.com/products/ver155008.html

$$$$
Dorsomorphin.cdx
csChFnd80/06072115072D

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Dorsomorphin (Compound C)

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>  <Target> (99)
AMPK

>  <Form> (99)
Free Base

>  <CAS> (99)
866405-64-3

>  <URL> (99)
http://www.selleckchem.com/products/dorsomorphin.html

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GSK621

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AMPK

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Free Base

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1346607-05-3

>  <URL> (100)
http://www.selleckchem.com/products/gsk621.html

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N/A

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ATPase

>  <Form> (101)
Free Base

>  <CAS> (101)
1542705-92-9

>  <URL> (101)
http://www.selleckchem.com/products/cb-5083.html

$$$$
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JNK

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883065-90-5

>  <URL> (102)
http://www.selleckchem.com/products/bi-78d3.html

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C19H13NO4

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NQDI-1

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N/A

>  <Target> (103)
Caspase

>  <Form> (103)
Free Base

>  <CAS> (103)
175026-96-7

>  <URL> (103)
http://www.selleckchem.com/products/nqdi-1.html

$$$$
CCF642.cdx
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3234

>  <Formula> (104)
C15H10N2O4S3

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>  <Cat> (104)
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CCF642

>  <Synonyms> (104)
AC1LYELL

>  <Target> (104)
Thioredoxin

>  <Form> (104)
Free Base

>  <CAS> (104)
346640-08-2

>  <URL> (104)
http://www.selleckchem.com/products/ccf642.html

$$$$
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>  <Mol_ID> (105)
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C24H24FN7O

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>  <Name> (105)
Selonsertib (GS-4997)

>  <Synonyms> (105)
N/A

>  <Target> (105)
Caspase

>  <Form> (105)
Free Base

>  <CAS> (105)
1448428-04-3

>  <URL> (105)
http://www.selleckchem.com/products/selonsertib-gs-4997.html

$$$$
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>  <Target> (106)
Others

>  <Form> (106)
Free Base

>  <CAS> (106)
1609402-14-3

>  <URL> (106)
http://www.selleckchem.com/products/ha15.html

$$$$
untitled.cdx
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E3 Ligase

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1313363-54-0

>  <URL> (107)
http://www.selleckchem.com/products/nvp-cgm097.html

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>  <Formula> (108)
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S8365

>  <Name> (108)
Apoptozole

>  <Synonyms> (108)
Apoptosis Activator VII

>  <Target> (108)
HSP

>  <Form> (108)
Free Base

>  <CAS> (108)
1054543-47-3

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

$$$$
KRIBB11.cdx
csChFnd80/06072115072D

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KRIBB11

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N/A

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HSP (e.g. HSP90)

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Free Base

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342639-96-7

>  <URL> (109)
http://www.selleckchem.com/products/kribb11.html

$$$$
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JNK

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hydrochloride

>  <CAS> (110)
899805-25-5 (free base)

>  <URL> (110)
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$$$$
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csChFnd80/06072115072D

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3455

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N/A

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HSP70

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free base

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867164-40-7

>  <URL> (111)
http://www.selleckchem.com/products/trc051384.html

$$$$
Azoramide.cdx
csChFnd80/06072115072D

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M  END
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C15H17ClN2OS

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Azoramide

>  <Synonyms> (112)
N/A

>  <Target> (112)
UPR

>  <Form> (112)
free base

>  <CAS> (112)
932986-18-0

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

$$$$
MKC-3946.cdx
csChFnd80/06072115072D

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3499

>  <Formula> (113)
C21H20N2O3S

>  <MolWeight> (113)
380.4601

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S8286

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MKC-3946

>  <Synonyms> (113)
N/A

>  <Target> (113)
IRE1¦Á endoribonuclease

>  <Form> (113)
free base

>  <CAS> (113)
1093119-54-0

>  <URL> (113)
http://www.selleckchem.com/products/mkc-3946.html

$$$$
kira6.cdx
csChFnd80/06072115072D

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3662

>  <Formula> (114)
C28H25F3N6O

>  <MolWeight> (114)
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>  <Cat> (114)
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kira6

>  <Synonyms> (114)
N/A

>  <Target> (114)
Others

>  <CAS> (114)
1589527-65-0

>  <URL> (114)
http://selleckchem.com/products/kira6.html

$$$$
S5034 Melitracen hydrochloride.cdx
csChFnd80/06072115072D

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    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> (115)
3691

>  <Formula> (115)
C21H26ClN

>  <MolWeight> (115)
327.89084

>  <Cat> (115)
S5034

>  <Name> (115)
Melitracen hydrochloride

>  <Synonyms> (115)
Thymeol hydrochloride

>  <Target> (115)
Dopamine Receptor

>  <Form> (115)
hydrochloride 

>  <CAS> (115)
10563-70-9

>  <URL> (115)
http://selleckchem.com/products/melitracen-hydrochloride.html

$$$$
S5056 Dinoprost tromethamine.cdx
csChFnd80/06072115072D

 33 32  0  0  0  0  0  0  0  0999 V2000
    2.2107    4.1880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0738    2.7935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9302    4.7497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4231    4.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    2.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1192    1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320    6.1175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231    6.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432    1.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483    2.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    6.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938    1.3710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8624    6.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8229    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0658    6.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8683    0.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2877    6.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1975    1.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2429    0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7127    6.2619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    8.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5720    0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    3.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    4.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6229    3.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8229    3.4760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0105    5.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3229    2.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0105    1.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  8  1  6  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (116)
3720

>  <Formula> (116)
C24H45NO8

>  <MolWeight> (116)
475.616

>  <Cat> (116)
S5056

>  <Name> (116)
Dinoprost tromethamine

>  <Synonyms> (116)
Dinolytic, PGF2-alpha tham, Zinoprost, Prostin F2 alpha, Dinoprost Trometamol

>  <Target> (116)
Others

>  <Form> (116)
tromethamine

>  <CAS> (116)
38562-01-5

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

$$$$
S3792 Guggulsterone E&Z.cdx
csChFnd80/06072115072D

 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> (117)
3827

>  <Formula> (117)
C21H28O2

>  <MolWeight> (117)
312.44582

>  <Cat> (117)
S3792

>  <Name> (117)
Guggulsterone E&Z

>  <Synonyms> (117)
N/A

>  <Target> (117)
FXR

>  <Form> (117)
free base

>  <CAS> (117)
95975-55-6

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

$$$$
S5426 Bromopyruvic acid.cdx
csChFnd80/06072115072D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (118)
3897

>  <Formula> (118)
C3H3BrO3

>  <MolWeight> (118)
166.95812

>  <Cat> (118)
S5426

>  <Name> (118)
Bromopyruvic acid

>  <Synonyms> (118)
3-Bromopyruvic acid, 3-Bromopyruvate

>  <Target> (118)
Others

>  <Form> (118)
free base

>  <CAS> (118)
1113-59-3

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

$$$$
S3935 Nonivamide.cdx
csChFnd80/06072115072D

 21 21  0  0  0  0  0  0  0  0999 V2000
   13.3363    2.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5432    1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3363    3.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1100    1.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7777    2.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5477    4.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9200    2.1129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7777    3.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9846    1.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9861    4.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1943    2.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4895    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (119)
4014

>  <Formula> (119)
C17H27NO3

>  <MolWeight> (119)
293.40118

>  <Cat> (119)
S3935

>  <Name> (119)
Nonivamide

>  <Synonyms> (119)
?Pseudocapsaicin; Pelargonic acid vanillylamide; Nonanoic acid vanillylamide

>  <Target> (119)
TRP Channel

>  <Form> (119)
free base

>  <CAS> (119)
2444-46-4

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

$$$$
S5369 Ethoxyquin.cdx
csChFnd80/06072115072D

 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> (120)
4038

>  <Formula> (120)
C14H19NO

>  <MolWeight> (120)
217.30676

>  <Cat> (120)
S5369

>  <Name> (120)
Ethoxyquin

>  <Form> (120)
free base

>  <CAS> (120)
91-53-2

$$$$
S9075 Mulberroside A.cdx
csChFnd80/06072115072D

 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
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M  END
>  <Mol_ID> (121)
4318

>  <Formula> (121)
C26H32O14

>  <MolWeight> (121)
568.52388

>  <Cat> (121)
S9075

>  <Name> (121)
Mulberroside A

>  <Form> (121)
free base

>  <CAS> (121)
102841-42-9

$$$$
S9114 Polyphyllin I.cdx
csChFnd80/06072115072D

 65 73  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (122)
4354

>  <Formula> (122)
C44H70O16

>  <MolWeight> (122)
855.017

>  <Cat> (122)
S9114

>  <Name> (122)
Polyphyllin I

>  <Form> (122)
free base

>  <CAS> (122)
50773-41-6

$$$$
S9189 Oroxin A.cdx
csChFnd80/06072115072D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (123)
4413

>  <Formula> (123)
C21H20O10

>  <MolWeight> (123)
432.3775

>  <Cat> (123)
S9189

>  <Name> (123)
Oroxin A

>  <Form> (123)
free base

>  <CAS> (123)
57396-78-8

$$$$
S9190 Oroxin B.cdx
csChFnd80/06072115072D

 42 46  0  0  0  0  0  0  0  0999 V2000
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   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  7 17  2  0  0  0  0
  3 18  1  0  0  0  0
  1 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  6  0  0  0
 24 27  1  6  0  0  0
 23 28  1  1  0  0  0
 25 29  1  1  0  0  0
  2 30  1  0  0  0  0
 26 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  6  0  0  0
 34 39  1  6  0  0  0
 37 40  1  1  0  0  0
 35 41  1  1  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (124)
4414

>  <Formula> (124)
C27H30O15

>  <MolWeight> (124)
594.5181

>  <Cat> (124)
S9190

>  <Name> (124)
Oroxin B

>  <Form> (124)
free base

>  <CAS> (124)
114482-86-9

$$$$

csChFnd80/06072115072D

 41 44  0  0  0  0  0  0  0  0999 V2000
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    5.1415    3.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8405    5.8870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910    3.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160    6.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458    6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6899    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5606    5.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
>  <Mol_ID> (125)
4765

>  <Formula> (125)
C33H35FN2O5

>  <MolWeight> (125)
558.6398032

>  <Cat> (125)
S5715

>  <Name> (125)
atorvastatin

>  <Synonyms> (125)
N/A

>  <Target> (125)
HMG-CoA Reductase

>  <Form> (125)
Free Base

>  <CAS> (125)
110862-48-1

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

$$$$

csChFnd80/06072115072D

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.5098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4250    5.2099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    3.1099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4250    2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161    1.0404    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
  4  3  1  0  0  0  0
  1  5  1  0  0  0  0
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  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
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 18 12  1  0  0  0  0
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  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
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 30 31  1  0  0  0  0
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M  END
>  <Mol_ID> (126)
4867

>  <Formula> (126)
C24H28O4

>  <MolWeight> (126)
380.47672

>  <Cat> (126)
S9201

>  <Name> (126)
Levistilide A

>  <Synonyms> (126)
Diligustilide

>  <Target> (126)
P-gp

>  <Form> (126)
Free Base

>  <CAS> (126)
88182-33-6

>  <URL> (126)
http://www.selleckchem.com/products/levistilide-a.html

$$$$

csChFnd80/06072115072D

 44 47  0  0  0  0  0  0  0  0999 V2000
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  2  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
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1645    8.6760    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
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 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  6  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  1  0  0  0
 24 30  1  0  0  0  0
 25 31  1  1  0  0  0
 25 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  6  0  0  0
 34 32  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  6  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  6  0  0  0
 39 42  1  6  0  0  0
 39 40  1  0  0  0  0
 40 43  1  1  0  0  0
A   44
xH2O
M  END
>  <Mol_ID> (127)
5120

>  <Formula> (127)
C27H30O16R

>  <MolWeight> (127)
610.5175

>  <Cat> (127)
S6264

>  <Name> (127)
Rutin hydrate

>  <Synonyms> (127)
Quercetin-3-O-rutinoside, Rutoside, Sophorin

>  <Target> (127)
Others

>  <Form> (127)
free base

>  <CAS> (127)
207671-50-9

>  <URL> (127)
http://www.selleck.cn/products/rutin-hydrate.html

$$$$

csChFnd80/06072115072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (128)
5147

>  <Formula> (128)
C8H8O3

>  <MolWeight> (128)
152.14732

>  <Cat> (128)
S6297

>  <Name> (128)
4-Hydroxy-3-methylbenzoic acid

>  <Synonyms> (128)
N/A

>  <Target> (128)
Others

>  <Form> (128)
free base

>  <CAS> (128)
499-76-3

>  <URL> (128)
http://www.selleck.cn/products/4-hydroxy-3-methylbenzoic-acid.html

$$$$

csChFnd80/06072115072D

 43 46  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793    2.1365    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 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 20  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 15 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 15  1  0  0  0  0
 35 36  1  0  0  0  0
 33 37  1  0  0  0  0
 22 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (129)
5256

>  <Formula> (129)
C33H31Cl2N3O5

>  <MolWeight> (129)
620.52234

>  <Cat> (129)
S8846

>  <Name> (129)
compound 3i (666-15)

>  <Synonyms> (129)
N/A

>  <Target> (129)
Epigenetic Reader Do

>  <Form> (129)
Free Base

>  <CAS> (129)
1433286-70-4

>  <URL> (129)
http://www.selleck.cn/products/compound-3i.html

$$$$

csChFnd80/06072115072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  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
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (130)
6652

>  <Formula> (130)
C8H7BrO3

>  <MolWeight> (130)
231.04338

>  <Cat> (130)
S6495

>  <Name> (130)
6-Bromo-2-hydroxy-3-methoxybenzaldehyde

>  <Synonyms> (130)
N/A

>  <Target> (130)
Others

>  <Form> (130)
free base

>  <CAS> (130)
20035-41-0

>  <URL> (130)
http://www.selleck.cn/products/6-bromo-2-hydroxy-3-methoxybenzaldehyde.html

$$$$

csChFnd80/06072115072D

 33 37  0  0  0  0  0  0  0  0999 V2000
    5.5282    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5282    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2277    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2277    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4401    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8650    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6525    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6525    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8650    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0774    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3157    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 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> (131)
6734

>  <Formula> (131)
C25H23N5O2S

>  <MolWeight> (131)
457.54742

>  <Cat> (131)
S8867

>  <Name> (131)
Bentamapimod

>  <Synonyms> (131)
N/A

>  <Target> (131)
JNK

>  <Form> (131)
free base

>  <CAS> (131)
848344-36-5

>  <URL> (131)
http://www.selleck.cn/products/bentamapimod.html

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100872-83-1

>  <URL> (132)
http://www.selleck.cn/products/ml346.html

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N/A

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IRE1

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Free Base

>  <CAS> (133)
1216665-49-4

>  <URL> (133)
http://www.selleck.cn/products/apy29.html

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N/A

>  <Target> (134)
JNK

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Free Base

>  <CAS> (134)
23146-22-7

>  <URL> (134)
http://www.selleck.cn/products/iq-1s.html

$$$$

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N/A

>  <Target> (135)
HSP (e.g. HSP90)

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Free Base

>  <CAS> (135)
1456551-16-8

>  <URL> (135)
http://www.selleck.cn/products/jg98.html

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 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> (136)
6814

>  <Formula> (136)
C22H25ClN6O

>  <MolWeight> (136)
424.9265

>  <Cat> (136)
S6730

>  <Name> (136)
CC-401 Hydrochloride

>  <Synonyms> (136)
N/A

>  <Target> (136)
JNK

>  <Form> (136)
Hydrochloride

>  <CAS> (136)
1438391-30-0

>  <URL> (136)
http://www.selleck.cn/products/cc-401-hydrochloride.html

$$$$

csChFnd80/06072115072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  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> (137)
6822

>  <Formula> (137)
C17H15N5O2

>  <MolWeight> (137)
321.3333

>  <Cat> (137)
S6740

>  <Name> (137)
DB07268

>  <Synonyms> (137)
N/A

>  <Target> (137)
JNK

>  <Form> (137)
Free Base

>  <CAS> (137)
929007-72-7

>  <URL> (137)
http://www.selleck.cn/products/db07268.html

$$$$

csChFnd80/06072115072D

 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
    4.6870    6.0485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870   12.4029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315   14.8670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641   15.6899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8994    8.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3391    5.4426    0.0000 C   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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  3 11  2  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
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 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> (138)
6837

>  <Formula> (138)
C25H26N8O

>  <MolWeight> (138)
454.52694

>  <Cat> (138)
S7716

>  <Name> (138)
TAS-116

>  <Synonyms> (138)
N/A

>  <Target> (138)
HSP (e.g. HSP90)

>  <Form> (138)
Free Base

>  <CAS> (138)
1260533-36-5

>  <URL> (138)
http://www.selleck.cn/products/tas-116.html

$$$$

csChFnd80/06072115072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 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
 10 19  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
  9 18  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 22  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
>  <Mol_ID> (139)
7084

>  <Formula> (139)
C20H20N2O2

>  <MolWeight> (139)
320.385

>  <Cat> (139)
S6815

>  <Name> (139)
CDN1163

>  <Synonyms> (139)
N/A

>  <Target> (139)
ATPase

>  <Form> (139)
Free Base

>  <CAS> (139)
892711-75-0

>  <URL> (139)
http://www.selleckchem.com/products/cdn1163.html

$$$$

csChFnd80/06072115072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    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
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 15 20  2  0  0  0  0
 22 23  1  0  0  0  0
 21 22  1  0  0  0  0
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 18 24  1  0  0  0  0
 17 26  1  0  0  0  0
 10 15  1  0  0  0  0
 24 25  3  0  0  0  0
M  END
>  <Mol_ID> (140)
7098

>  <Formula> (140)
C18H20N4O4

>  <MolWeight> (140)
356.3758

>  <Cat> (140)
S7794

>  <Name> (140)
JNK Inhibitor VIII

>  <Synonyms> (140)
TCS?JNK?6o

>  <Target> (140)
JNK

>  <Form> (140)
Free Base

>  <CAS> (140)
894804-07-0

>  <URL> (140)
http://www.selleckchem.com/products/jnk-inhibitor-viii.html

$$$$

csChFnd80/06072115072D

 31 35  0  0  0  0  0  0  0  0999 V2000
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   10.6052    6.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  1  0  0  0
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 10 15  1  0  0  0  0
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 18 31  1  1  0  0  0
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 23 26  1  0  0  0  0
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 25 27  2  0  0  0  0
 26 28  1  1  0  0  0
M  END
>  <Mol_ID> (141)
7099

>  <Formula> (141)
C24H34O4

>  <MolWeight> (141)
386.52436

>  <Cat> (141)
S7821

>  <Name> (141)
Bufalin

>  <Synonyms> (141)
BF

>  <Target> (141)
ATPase

>  <Form> (141)
Free Base

>  <CAS> (141)
465-21-4

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

$$$$

csChFnd80/06072115072D

 26 28  0  0  0  0  0  0  0  0999 V2000
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   12.1244    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
 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
 23 24  2  0  0  0  0
M  END
>  <Mol_ID> (142)
7105

>  <Formula> (142)
C18H19NO7

>  <MolWeight> (142)
361.34596

>  <Cat> (142)
S8875

>  <Name> (142)
MKC8866

>  <Synonyms> (142)
IRE1-IN-8866

>  <Target> (142)
IRE1

>  <Form> (142)
Free Base

>  <CAS> (142)
1338934-59-0

>  <URL> (142)
http://www.selleckchem.com/products/mkc8866.html

$$$$

csChFnd80/06072115072D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  1 24  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7 16  2  0  0  0  0
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  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
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 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 13 18  2  0  0  0  0
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 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 19 21  2  0  0  0  0
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 21 24  1  0  0  0  0
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 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (143)
7170

>  <Formula> (143)
C19H11ClN3NaO2

>  <MolWeight> (143)
371.75231

>  <Cat> (143)
S0707

>  <Name> (143)
Silmitasertib sodium salt

>  <Target> (143)
Casein Kinase

>  <Form> (143)
sodium

>  <CAS> (143)
1309357-15-0

>  <URL> (143)
http://www.selleckchem.com/products/silmitasertib-sodium-salt.html

$$$$

csChFnd80/06072115072D

 37 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
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 17 12  1  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
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
 22 28  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 22  1  0  0  0  0
 25 33  1  0  0  0  0
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 30 35  1  0  0  0  0
 29 36  1  0  0  0  0
M  END
>  <Mol_ID> (144)
7295

>  <Formula> (144)
C28H23Cl5N2O2

>  <MolWeight> (144)
596.75942

>  <Cat> (144)
S6851

>  <Name> (144)
RA-190

>  <Target> (144)
Proteasome

>  <Form> (144)
free base

>  <CAS> (144)
1617495-03-0

>  <URL> (144)
http://www.selleckchem.com/products/ra-190.html

$$$$

csChFnd80/06072115072D

 38 39  0  0  0  0  0  0  0  0999 V2000
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   16.9385    3.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3123    3.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1020    3.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3997    3.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1863    5.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    1.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 27  1  0  0  0  0
  3 33  1  0  0  0  0
  4 28  1  0  0  0  0
  4 34  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  2  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  2  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 14  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 23  2  0  0  0  0
 11 25  1  0  0  0  0
 12 24  2  0  0  0  0
 12 26  1  0  0  0  0
 13 19  2  0  0  0  0
 13 21  1  0  0  0  0
 14 20  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  2  0  0  0  0
 26 32  2  0  0  0  0
 27 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  2  0  0  0  0
 28 32  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (145)
7558

>  <Formula> (145)
C30H36Br2N4O2

>  <MolWeight> (145)
644.44044

>  <Cat> (145)
S2942

>  <Name> (145)
EB-3D

>  <Synonyms> (145)
N/A

>  <Target> (145)
Choline kinase. AMPK. Apoptosis related

>  <Form> (145)
Free Base

>  <CAS> (145)
1839150-63-8

>  <URL> (145)
https://www.selleckchem.com/products/eb-3d.html

$$$$

csChFnd80/06072115072D

 44 44  0  0  0  0  0  0  0  0999 V2000
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    4.8497    6.9925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    7.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.9925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.6925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.7925    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   11.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.6925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.9925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7617    7.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   11.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   13.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   13.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   13.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6191    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8315    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4067    1.7725    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7192    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8315    3.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0440    1.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  6  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 14 20  2  0  0  0  0
 19 21  1  0  0  0  0
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 31 32  2  0  0  0  0
 32 23  1  0  0  0  0
 18 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 18  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
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 40 43  2  0  0  0  0
 40 44  1  0  0  0  0
M  END
>  <Mol_ID> (146)
7732

>  <Formula> (146)
C29H36F3N3O8S

>  <MolWeight> (146)
643.6716496

>  <Cat> (146)
S9698

>  <Name> (146)
Ezatiostat

>  <Synonyms> (146)
TER199, TLK199, Telintra

>  <Target> (146)
Transferase. JNK. ERK. Apoptosis related

>  <Form> (146)
Free Base

>  <CAS> (146)
168682-53-9

>  <URL> (146)
https://www.selleckchem.com/products/ezatiostat.html

$$$$

csChFnd80/06072115072D

 34 35  0  0  0  0  0  0  0  0999 V2000
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   11.0584    5.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2031    3.6819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5317    4.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1249    8.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1843    8.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859    2.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7123    8.7294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7040    6.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    5.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    4.2315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8533    3.5309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4312    5.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7031    3.5347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7031    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9235    1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7078    6.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9931    7.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1388    4.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9235    0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1443    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6224    7.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9227    4.2388    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 20  1  0  0  0  0
  4 34  1  0  0  0  0
  5 20  2  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
 10 25  2  0  0  0  0
 11 27  2  0  0  0  0
 15 12  1  6  0  0  0
 12 23  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 23 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  2  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (147)
7878

>  <Formula> (147)
C20H23BCl2N2O9

>  <MolWeight> (147)
517.12162

>  <Cat> (147)
S4432

>  <Name> (147)
Ixazomib Citrate (MLN9708)

>  <Synonyms> (147)
Ninlaro

>  <Target> (147)
Proteasome

>  <Form> (147)
Free Base

>  <CAS> (147)
1239908-20-3

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

$$$$
