
csChFnd80/04122411302D

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 23 25  1  0  0  0  0
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 27 29  1  0  0  0  0
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 35 37  2  0  0  0  0
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M  END
>  <Mol_ID> (1)
30

>  <Formula> (1)
C26H33FN4O7

>  <MolWeight> (1)
532.5612232

>  <Cat> (1)
S1042

>  <Name> (1)
Sunitinib (SU11248) malate

>  <Synonyms> (1)
N/A

>  <Target> (1)
Apoptosis related,c-Kit,IRE1,Mitophagy,PDGFR,VEGFR

>  <Form> (1)
Malate

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

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

$$$$
untitled.cdx
csChFnd80/04122411302D

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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)
N/A

>  <Target> (2)
Apoptosis related,HSP (HSP90)

>  <Form> (2)
free base

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

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

$$$$
NVP-AUY922 .cdx
csChFnd80/04122411302D

 34 37  0  0  0  0  0  0  0  0999 V2000
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 30 31  1  0  0  0  0
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 34 29  1  0  0  0  0
M  END
>  <Mol_ID> (3)
43

>  <Formula> (3)
C26H31N3O5

>  <MolWeight> (3)
465.54144

>  <Cat> (3)
S1069

>  <Name> (3)
Luminespib (NVP-AUY922)

>  <Synonyms> (3)
AUY-922, VER-52296

>  <Target> (3)
Apoptosis related,Autophagy,HSP (HSP90),IGF-1R

>  <Form> (3)
free base

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

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

$$$$
zm447439.cdx
csChFnd80/04122411302D

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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://selleckchem.com/products/ZM-447439.html

$$$$
untitled.cdx
csChFnd80/04122411302D

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   13.0780   10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6532   11.8587    0.0000 O   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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M  END
>  <Mol_ID> (5)
83

>  <Formula> (5)
C31H43N3O8

>  <MolWeight> (5)
585.68842

>  <Cat> (5)
S1141

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

>  <Synonyms> (5)
CP127374, NSC-330507, KOS 953

>  <Target> (5)
Apoptosis related,Autophagy,HSP (HSP90),Mitophagy

>  <Form> (5)
free base

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

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

$$$$
17-DMAG.cdx
csChFnd80/04122411302D

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    5.1542   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 42  2  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 17 18  1  0  0  0  0
 28 29  1  0  0  0  0
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 29 31  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (6)
85

>  <Formula> (6)
C32H49ClN4O8

>  <MolWeight> (6)
653.20646

>  <Cat> (6)
S1142

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

>  <Synonyms> (6)
NSC 707545,BMS 826476 HCl,KOS 1022

>  <Target> (6)
HSP (HSP90)

>  <Form> (6)
Hydrochloride

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

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

$$$$
BIIB021 (CNF2024).cdx
csChFnd80/04122411302D

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    4.9646    4.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    5.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3957    3.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8638    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  9 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
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 18 13  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (7)
103

>  <Formula> (7)
C14H15ClN6O

>  <MolWeight> (7)
318.7615

>  <Cat> (7)
S1175

>  <Name> (7)
BIIB021

>  <Synonyms> (7)
CNF2024

>  <Target> (7)
HSP (HSP90)

>  <Form> (7)
free base

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

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

$$$$
Cladribine.cdx
csChFnd80/04122411302D

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    9.0430    3.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3906    3.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5186    0.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  6  0  0  0
 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)
120

>  <Formula> (8)
C10H12ClN5O3

>  <MolWeight> (8)
285.68698

>  <Cat> (8)
S1199

>  <Name> (8)
Cladribine (RWJ 26251)

>  <Synonyms> (8)
Leustatin,2-CdA,2-Chloro-2¡ä-deoxyadenosine,CldAdo,Jk 6251,NSC 105014,RWJ 26251

>  <Target> (8)
Adenosine Deaminase,DNA/RNA Synthesis

>  <Form> (8)
free base

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

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

$$$$
Asenapine maleate.cdx
csChFnd80/04122411302D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.7046    8.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    6.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736    5.8046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5726    5.8046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4858    6.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2255    8.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878    8.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    9.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    8.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    6.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    6.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8281    7.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5678    8.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2665    9.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413    4.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731    3.6517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049    4.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213    5.4423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9249    5.4423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731    2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1464    6.9252    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.6004    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6004    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8129    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3880    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3880    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6004    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6004    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8129    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  1  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  2  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  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
 27 28  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (9)
162

>  <Formula> (9)
C21H20ClNO5

>  <MolWeight> (9)
401.8402

>  <Cat> (9)
S1283

>  <Name> (9)
Asenapine maleate

>  <Synonyms> (9)
Org 5222

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

>  <Form> (9)
Maleate

>  <CAS> (9)
85650-56-2

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

$$$$
resveratrol.cdx
csChFnd80/04122411302D

 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
    4.0522    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    4.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (10)
248

>  <Formula> (10)
C14H12O3

>  <MolWeight> (10)
228.24328

>  <Cat> (10)
S1396

>  <Name> (10)
Resveratrol (SRT501)

>  <Synonyms> (10)
trans-Resveratrol,SRT501

>  <Target> (10)
AMPK,Apoptosis related,Autophagy,COX,ERK,I¦ÊB/IKK,JNK,Lipoxygenase,Mitophagy,Sirtuin,Src,STAT

>  <Form> (10)
free base

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

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

$$$$
sp600125.cdx
csChFnd80/04122411302D

 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
    0.0000    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.5157    0.0000 C   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
    4.8497    3.6157    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
    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
    3.6373    5.7109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
M  END
>  <Mol_ID> (11)
282

>  <Formula> (11)
C14H8N2O

>  <MolWeight> (11)
220.22612

>  <Cat> (11)
S1460

>  <Name> (11)
SP600125

>  <Synonyms> (11)
Nsc75890

>  <Target> (11)
Apoptosis related,Aurora Kinase,Autophagy,FLT3,JNK,Serine/threonin kinase,Trk receptor

>  <Form> (11)
free base

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

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

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/04122411302D

 39 43  0  0  0  0  0  0  0  0999 V2000
    8.3036    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    5.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    8.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    3.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    3.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9409    3.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9409    5.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    8.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3532    8.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5614    7.4376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    5.3400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    5.3400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    7.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    7.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    7.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    6.5085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    5.4681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    8.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075   10.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   10.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    4.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    3.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    2.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5614    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7738    5.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    6.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7738    8.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    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
  3  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  4  1  0  0  0  0
  5 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
  2 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
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
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 23 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 14 34  1  0  0  0  0
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 35 36  1  0  0  0  0
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 38 14  1  0  0  0  0
 31 39  1  0  0  0  0
M  END
>  <Mol_ID> (12)
349

>  <Formula> (12)
C31H37N5O3

>  <MolWeight> (12)
527.65718

>  <Cat> (12)
S1574

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

>  <Synonyms> (12)
N/A

>  <Target> (12)
JNK,p38 MAPK,Raf,Src

>  <Form> (12)
free base

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

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

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/04122411302D

 15 15  0  0  0  0  0  0  0  0999 V2000
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    3.6373    0.7024    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
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (13)
379

>  <Formula> (13)
C13H18O2

>  <MolWeight> (13)
206.28082

>  <Cat> (13)
S1638

>  <Name> (13)
Ibuprofen (NSC 256857)

>  <Synonyms> (13)
Dolgesic,NSC 256857

>  <Target> (13)
COX

>  <Form> (13)
free base

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

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

$$$$
Adenosine.cdx
csChFnd80/04122411302D

 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
    4.6561    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1287    3.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    2.7773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608    0.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730    3.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4463    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393    5.0394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582    3.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    2.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    3.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8678    4.4108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6937    5.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667    6.5665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  5  7  1  1  0  0  0
  3  8  1  6  0  0  0
  4  9  1  6  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (14)
385

>  <Formula> (14)
C10H13N5O4

>  <MolWeight> (14)
267.24132

>  <Cat> (14)
S1647

>  <Name> (14)
Adenosine

>  <Synonyms> (14)
N/A

>  <Target> (14)
Adenosine Receptor,Nucleoside Analog/Antimetabolite

>  <Form> (14)
free base

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

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

$$$$
clemastine fumarate.cdx
csChFnd80/04122411302D

 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
    9.4693    6.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    6.4325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8404    4.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9368    4.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0386    2.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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)
475

>  <Formula> (15)
C25H30ClNO5

>  <MolWeight> (15)
459.9624

>  <Cat> (15)
S1847

>  <Name> (15)
Clemastine (HS-592) fumarate

>  <Synonyms> (15)
HS-592 fumarate, Meclastine fumarate

>  <Target> (15)
Autophagy,Histamine Receptor,mTOR

>  <Form> (15)
Fumarate

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

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

$$$$
Metformin hydrochloride.cdx
csChFnd80/04122411302D

 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)
482

>  <Formula> (16)
C4H12ClN5

>  <MolWeight> (16)
165.62458

>  <Cat> (16)
S1950

>  <Name> (16)
Metformin HCl

>  <Synonyms> (16)
1,1-Dimethylbiguanide HCl

>  <Target> (16)
Autophagy,Carbohydrate Metabolism,JNK,Mitophagy,p38 MAPK

>  <Form> (16)
Hydrochloride

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

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

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/04122411302D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    9.4720   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9402    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    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  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 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 10  1  0  0  0  0
  1 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
 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)
488

>  <Formula> (17)
C32H37NO8

>  <MolWeight> (17)
563.63808

>  <Cat> (17)
S1972

>  <Name> (17)
Tamoxifen (ICI 46474) Citrate

>  <Synonyms> (17)
Istubal,ICI 46474 Citrate

>  <Target> (17)
Apoptosis related,Autophagy,Estrogen/progestogen Receptor,HSP (HSP90)

>  <Form> (17)
Citrate

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

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

$$$$
Troxerutin.cdx
csChFnd80/04122411302D

 52 56  0  0  0  0  0  0  0  0999 V2000
    4.8371    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (18)
506

>  <Formula> (18)
C33H42O19

>  <MolWeight> (18)
742.67518

>  <Cat> (18)
S2369

>  <Name> (18)
Troxerutin

>  <Synonyms> (18)
N/A

>  <Target> (18)
NLR,ROS

>  <Form> (18)
free base

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

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

$$$$
Polydatin.cdx
csChFnd80/04122411302D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (19)
526

>  <Formula> (19)
C20H22O8

>  <MolWeight> (19)
390.38388

>  <Cat> (19)
S2390

>  <Name> (19)
Polydatin

>  <Synonyms> (19)
Piceid

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

>  <Form> (19)
free base

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

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

$$$$
AT13387.cdx
csChFnd80/04122411302D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (20)
543

>  <Formula> (20)
C24H31N3O3

>  <MolWeight> (20)
409.52124

>  <Cat> (20)
S1163

>  <Name> (20)
Onalespib (AT13387)

>  <Synonyms> (20)
N/A

>  <Target> (20)
HSP (HSP90)

>  <Form> (20)
free base

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

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

$$$$
Ganetespib(STA-9090).cdx
csChFnd80/04122411302D

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M  END
>  <Mol_ID> (21)
546

>  <Formula> (21)
C20H20N4O3

>  <MolWeight> (21)
364.3978

>  <Cat> (21)
S1159

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

>  <Synonyms> (21)
N/A

>  <Target> (21)
Apoptosis related,HSP (HSP90)

>  <Form> (21)
free base

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

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

$$$$
KW-2478.cdx
csChFnd80/04122411302D

 41 43  0  0  0  0  0  0  0  0999 V2000
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    1.2082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   14.5282    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    2.7903    0.0000 C   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
  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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 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
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 38  1  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
M  END
>  <Mol_ID> (22)
556

>  <Formula> (22)
C30H42N2O9

>  <MolWeight> (22)
574.66248

>  <Cat> (22)
S2685

>  <Name> (22)
KW-2478

>  <Synonyms> (22)
N/A

>  <Target> (22)
HSP (HSP90)

>  <Form> (22)
free base

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

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

$$$$
Tebipenem pivoxil.cdx
csChFnd80/04122411302D

 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
    3.8249    6.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.3646    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5728    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7810    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9893    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    1.4384    5.0364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.8229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.9868    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9868    8.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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)
649

>  <Formula> (23)
C22H31N3O6S2

>  <MolWeight> (23)
497.62804

>  <Cat> (23)
S2159

>  <Name> (23)
Tebipenem Pivoxil

>  <Synonyms> (23)
L-084, ME1211,TBPM-PI,LJC 11036

>  <Target> (23)
Antibiotics

>  <Form> (23)
free base

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

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

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/04122411302D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7357    7.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739    8.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    0.0802    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (24)
699

>  <Formula> (24)
C20H18ClNO4

>  <MolWeight> (24)
371.81422

>  <Cat> (24)
S2271

>  <Name> (24)
Berberine chloride (NSC 646666)

>  <Synonyms> (24)
Natural Yellow 18 chloride

>  <Target> (24)
Anti-infection,Apoptosis related,Autophagy,Bcl-2,Caspase,IAP,JNK,p38 MAPK,P450 (e.g. CYP17),PARP,ROS,Topoisomerase

>  <Form> (24)
chloride

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

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

$$$$
Honokiol.cdx
csChFnd80/04122411302D

 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
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.7000    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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)
724

>  <Formula> (25)
C18H18O2

>  <MolWeight> (25)
266.33432

>  <Cat> (25)
S2310

>  <Name> (25)
Honokiol (NSC 293100)

>  <Synonyms> (25)
N/A

>  <Target> (25)
Akt,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,HCV,MEK

>  <Form> (25)
free base

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

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

$$$$
Icariin.cdx
csChFnd80/04122411302D

 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
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   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1202    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1202    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5408    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 20 17  1  0  0  0  0
 21 22  1  0  0  0  0
 22 19  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 20 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 20  1  0  0  0  0
  1 32  1  1  0  0  0
  3 33  1  1  0  0  0
 24 34  1  1  0  0  0
  2 35  1  6  0  0  0
 26 36  1  6  0  0  0
 25 37  1  6  0  0  0
 23 38  1  6  0  0  0
 32 39  1  0  0  0  0
 11 40  1  0  0  0  0
 14 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 15 46  2  0  0  0  0
 29 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (26)
726

>  <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://selleckchem.com/products/Icariin.html

$$$$
Myricetin.cdx
csChFnd80/04122411302D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
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M  END
>  <Mol_ID> (27)
736

>  <Formula> (27)
C15H10O8

>  <MolWeight> (27)
318.2351

>  <Cat> (27)
S2326

>  <Name> (27)
Myricetin

>  <Synonyms> (27)
Cannabiscetin

>  <Target> (27)
MEK

>  <Form> (27)
free base

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

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

$$$$
Sodium Danshensu.cdx
csChFnd80/04122411302D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    2.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (28)
759

>  <Formula> (28)
C9H9NaO5

>  <MolWeight> (28)
220.15453

>  <Cat> (28)
S2401

>  <Name> (28)
Sodium Danshensu

>  <Synonyms> (28)
N/A

>  <Target> (28)
P450 (e.g. CYP17)

>  <Form> (28)
Sodium Salt

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

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

$$$$
Phenformin hydrochloride.cdx
csChFnd80/04122411302D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6404    1.4195    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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (29)
840

>  <Formula> (29)
C10H16ClN5

>  <MolWeight> (29)
241.72054

>  <Cat> (29)
S2542

>  <Name> (29)
Phenformin (NSC-756501) HCl

>  <Synonyms> (29)
Phenethylbiguanide HCl

>  <Target> (29)
AMPK

>  <Form> (29)
Hydrochloride

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

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

$$$$
CX-4945.cdx
csChFnd80/04122411302D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    9.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
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 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (30)
856

>  <Formula> (30)
C19H12ClN3O2

>  <MolWeight> (30)
349.77048

>  <Cat> (30)
S2248

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

>  <Synonyms> (30)
N/A

>  <Target> (30)
Apoptosis related,Autophagy,Casein Kinase

>  <Form> (30)
free base

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

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

$$$$
SNX2112.cdx
csChFnd80/04122411302D

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>  <Mol_ID> (31)
881

>  <Formula> (31)
C23H27F3N4O3

>  <MolWeight> (31)
464.4806896

>  <Cat> (31)
S2639

>  <Name> (31)
SNX-2112 (PF-04928473)

>  <Synonyms> (31)
N/A

>  <Target> (31)
HSP (HSP90)

>  <Form> (31)
free base

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

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

$$$$
SNX5422.cdx
csChFnd80/04122411302D

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>  <Mol_ID> (32)
903

>  <Formula> (32)
C25H30F3N5O4

>  <MolWeight> (32)
521.5320096

>  <Cat> (32)
S2656

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

>  <Synonyms> (32)
N/A

>  <Target> (32)
HSP (HSP90)

>  <Form> (32)
free base

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

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

$$$$
Geldanamycin.cdx
csChFnd80/04122411302D

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>  <Mol_ID> (33)
908

>  <Formula> (33)
C29H40N2O9

>  <MolWeight> (33)
560.6359

>  <Cat> (33)
S2713

>  <Name> (33)
Geldanamycin (NSC 122750)

>  <Synonyms> (33)
NSC 122750

>  <Target> (33)
Antineoplastic and Immunosuppressive Antibiotics,Antiviral,Autophagy,HSP (HSP90)

>  <Form> (33)
free base

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

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

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/04122411302D

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M  END
>  <Mol_ID> (34)
929

>  <Formula> (34)
C21H21Cl2NO5

>  <MolWeight> (34)
438.30114

>  <Cat> (34)
S2679

>  <Name> (34)
Flavopiridol (L86-8275) HCl

>  <Synonyms> (34)
NSC 649890, Alvocidib, HMR-1275, DSP-2033

>  <Target> (34)
Autophagy,CDK,HIV

>  <Form> (34)
Hydrochloride

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

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

$$$$
Triptolide.cdx
csChFnd80/04122411302D

 27 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (35)
1107

>  <Formula> (35)
C20H24O6

>  <MolWeight> (35)
360.40096

>  <Cat> (35)
S3604

>  <Name> (35)
Triptolide (PG490)

>  <Synonyms> (35)
NSC 163062

>  <Target> (35)
ADC Cytotoxin,Apoptosis related,HSP (HSP90),MDM2/MDMX,NF-¦ÊB

>  <Form> (35)
free base

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

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

$$$$
Salubrinal.cdx
csChFnd80/04122411302D

 30 32  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (36)
1145

>  <Formula> (36)
C21H17Cl3N4OS

>  <MolWeight> (36)
479.80988

>  <Cat> (36)
S2923

>  <Name> (36)
Salubrinal

>  <Synonyms> (36)
N/A

>  <Target> (36)
eIF,PERK

>  <Form> (36)
free base

>  <CAS> (36)
405060-95-9

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

$$$$
Melatonin.cdx
csChFnd80/04122411302D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (37)
1151

>  <Formula> (37)
C13H16N2O2

>  <MolWeight> (37)
232.27834

>  <Cat> (37)
S1204

>  <Name> (37)
Melatonin (NSC 113928)

>  <Synonyms> (37)
NSC 56423, N-Acetyl-5-methoxytryptamine,NSC 113928,MT

>  <Target> (37)
Apoptosis related,ATF/CREB & c-Fos/c-Jun,Autophagy,COX,Mitophagy,MT Receptor

>  <Form> (37)
free base

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

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

$$$$
Pranoprofen.cdx
csChFnd80/04122411302D

 19 21  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (38)
1170

>  <Formula> (38)
C15H13NO3

>  <MolWeight> (38)
255.26862

>  <Cat> (38)
S1960

>  <Name> (38)
Pranoprofen

>  <Synonyms> (38)
Pyranoprofen,Pranopulin

>  <Target> (38)
COX,PGES

>  <Form> (38)
free base

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

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

$$$$
Atorvastatin calcium.cdx
csChFnd80/04122411302D

 83 88  0  0  0  0  0  0  0  0999 V2000
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   22.3978   14.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3718    4.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4726    2.3133    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (39)
1186

>  <Formula> (39)
C66H68CaF2N4O10

>  <MolWeight> (39)
1155.3417264

>  <Cat> (39)
S2077

>  <Name> (39)
Atorvastatin Calcium

>  <Synonyms> (39)
N/A

>  <Target> (39)
Apoptosis related,Autophagy,HMG-CoA Reductase

>  <Form> (39)
Calcium

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

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

$$$$
Niflumic acid.cdx
csChFnd80/04122411302D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (40)
1219

>  <Formula> (40)
C13H9F3N2O2

>  <MolWeight> (40)
282.2179696

>  <Cat> (40)
S3018

>  <Name> (40)
Niflumic acid

>  <Synonyms> (40)
Nifluril

>  <Target> (40)
COX,GABA Receptor

>  <Form> (40)
free base

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

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

$$$$
JNK-IN-8.cdx
csChFnd80/04122411302D

 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
    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
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 19 24  1  0  0  0  0
 16 17  1  0  0  0  0
 13 16  1  0  0  0  0
 12 29  1  0  0  0  0
  9 10  1  0  0  0  0
 31 32  1  0  0  0  0
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 31 35  2  0  0  0  0
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 36 38  1  0  0  0  0
 34 36  1  0  0  0  0
 30 31  1  0  0  0  0
  4 30  1  0  0  0  0
M  END
>  <Mol_ID> (41)
1261

>  <Formula> (41)
C29H29N7O2

>  <MolWeight> (41)
507.58626

>  <Cat> (41)
S4901

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

>  <Synonyms> (41)
JNK Inhibitor XVI

>  <Target> (41)
JNK

>  <Form> (41)
free base

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

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

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/04122411302D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.1976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
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  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (42)
1442

>  <Formula> (42)
C8H7NO2S

>  <MolWeight> (42)
181.21168

>  <Cat> (42)
S2930

>  <Name> (42)
Pifithrin-¦Ì

>  <Synonyms> (42)
NSC 303580, PFT¦Ì, 2-Phenylethynesulfonamide

>  <Target> (42)
Autophagy,HSP (HSP90),p53

>  <Form> (42)
free base

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

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

$$$$
(S)-(+)-FLURBIPROFEN.cdx
csChFnd80/04122411302D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    6.2903    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
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 14 18  1  6  0  0  0
M  END
>  <Mol_ID> (43)
1444

>  <Formula> (43)
C15H13FO2

>  <MolWeight> (43)
244.2609232

>  <Cat> (43)
S1679

>  <Name> (43)
Flurbiprofen

>  <Synonyms> (43)
N/A

>  <Target> (43)
Immunology & Inflammation related

>  <Form> (43)
free base

>  <CAS> (43)
5104-49-4

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

$$$$
Lubiprostone.cdx
csChFnd80/04122411302D

 27 27  0  0  0  0  0  0  0  0999 V2000
    1.1326    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6945    2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  1  1  0  0  0
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 11 14  1  0  0  0  0
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 22 23  1  0  0  0  0
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  1 26  2  0  0  0  0
  7 27  2  0  0  0  0
M  END
>  <Mol_ID> (44)
1448

>  <Formula> (44)
C20H32F2O5

>  <MolWeight> (44)
390.4618864

>  <Cat> (44)
S1675

>  <Name> (44)
Lubiprostone

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

>  <Target> (44)
Chloride Channel

>  <Form> (44)
Free Base

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

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

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/04122411302D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
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 28 23  1  0  0  0  0
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M  END
>  <Mol_ID> (45)
1536

>  <Formula> (45)
C21H20ClNO5

>  <MolWeight> (45)
401.8402

>  <Cat> (45)
S1230

>  <Name> (45)
Flavopiridol (L86-8275)

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

>  <Target> (45)
Autophagy,CDK,HIV

>  <Form> (45)
Free Base

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

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

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/04122411302D

 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
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   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
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   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (46)
1537

>  <Formula> (46)
C32H37NO8

>  <MolWeight> (46)
563.63808

>  <Cat> (46)
S1238

>  <Name> (46)
Tamoxifen (ICI 46474)

>  <Synonyms> (46)
ICI 46474, (Z)-Tamoxifen, trans-Tamoxifen

>  <Target> (46)
Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,ATPase,Autophagy,Estrogen/progestogen Receptor,HSP (HSP90)

>  <Form> (46)
Free Base

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

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

$$$$
Fenofibric acid.cdx
csChFnd80/04122411302D

 22 23  0  0  0  0  0  0  0  0999 V2000
   10.8828    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645    1.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6741    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1684    3.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6078    3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2569    2.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    2.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729    4.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    3.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    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)
1546

>  <Formula> (47)
C17H15ClO4

>  <MolWeight> (47)
318.7516

>  <Cat> (47)
S4527

>  <Name> (47)
Fenofibric acid

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

>  <Target> (47)
PPAR

>  <Form> (47)
free base

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

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

$$$$
Cinchonine.cdx
csChFnd80/04122411302D

 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
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    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)
1824

>  <Formula> (48)
C19H22N2O

>  <MolWeight> (48)
294.39078

>  <Cat> (48)
S2283

>  <Name> (48)
Cinchonine(LA40221)

>  <Synonyms> (48)
N/A

>  <Target> (48)
5-alpha Reductase

>  <Form> (48)
free base

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

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

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/04122411302D

 38 41  0  0  0  0  0  0  0  0999 V2000
    7.3740    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539    2.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3740    4.9040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7061    3.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1539    1.4205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7061    5.3285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1362    5.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6450    6.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    2.8115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9278    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152    0.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1660    6.6489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7077    1.4029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4993    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5334    6.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2581    7.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    2.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4411    5.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    1.4205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8087    6.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2448    7.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7281    5.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3252    8.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7438    9.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8302   10.8281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8675   11.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8811   11.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7810    9.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976    2.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1539    4.1968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    2.0985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 35  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 36  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 37  1  6  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  1  0  0  0  0
  7 10  1  1  0  0  0
  8 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 13 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 38  1  1  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (49)
1832

>  <Formula> (49)
C26H45NO6S

>  <MolWeight> (49)
499.7036

>  <Cat> (49)
S3654

>  <Name> (49)
Tauroursodeoxycholic Acid (TUDCA)

>  <Synonyms> (49)
N/A

>  <Target> (49)
Mitochondrial Metabolism

>  <Form> (49)
free base

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

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

$$$$
S3940 3'-Hydroxypterostilbene.cdx
csChFnd80/04122411302D

 20 21  0  0  0  0  0  0  0  0999 V2000
    9.6900    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900    7.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    4.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1149    7.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900    8.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (50)
1835

>  <Formula> (50)
C16H16O4

>  <MolWeight> (50)
272.29584

>  <Cat> (50)
S3940

>  <Name> (50)
3'-Hydroxypterostilbene

>  <Synonyms> (50)
3'-HPT

>  <Target> (50)
ERK,JNK,p38 MAPK,S6 Kinase

>  <Form> (50)
free base

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

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

$$$$
S3814 Tubeimoside I.cdx
csChFnd80/04122411302D

 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
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   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
   19.4570    8.6892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3231    9.1450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6011    8.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1566   11.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6570   15.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6570    9.4004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.3231    7.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (51)
1845

>  <Formula> (51)
C63H98O29

>  <MolWeight> (51)
1319.43482

>  <Cat> (51)
S3814

>  <Name> (51)
Tubeimoside I

>  <Synonyms> (51)
Lobatoside H

>  <Target> (51)
Apoptosis related

>  <Form> (51)
free base

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

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

$$$$
S3957 Gamma-Oryzanol.cdx
csChFnd80/04122411302D

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M  END
>  <Mol_ID> (52)
1866

>  <Formula> (52)
C40H58O4

>  <MolWeight> (52)
602.88612

>  <Cat> (52)
S3957

>  <Name> (52)
Gamma-Oryzanol

>  <Synonyms> (52)
N/A

>  <Target> (52)
DNA Methyltransferase

>  <Form> (52)
free base

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

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

$$$$
S3771 Stachydrine.cdx
csChFnd80/04122411302D

 10 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (53)
1871

>  <Formula> (53)
C7H13NO2

>  <MolWeight> (53)
143.18362

>  <Cat> (53)
S3771

>  <Name> (53)
Stachydrine

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

>  <Target> (53)
NF-¦ÊB

>  <Form> (53)
inner salt

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

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

$$$$
S3811 Ginsenoside Re.cdx
csChFnd80/04122411302D

 72 78  0  0  0  0  0  0  0  0999 V2000
    6.0656    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6408    3.4994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6415    2.0994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8543    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4280    4.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2770    5.6013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4891    6.3019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4884    7.7019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7004    8.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132    7.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8507    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   13.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2724   14.4213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6362   12.3194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.3322   18.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7599   19.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695   19.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973   20.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6718   16.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0868   14.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5678   15.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9448   16.1469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8408   15.0742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3598   13.7619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9829   13.5223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5019   12.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3979   11.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2559   12.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2178   15.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4257   17.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513   18.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355   13.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3253    9.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589   16.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181   15.8137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9946   17.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4200   11.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483   11.6204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.6192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611   13.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556   15.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  1  0  0  0
  5  9  1  6  0  0  0
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 12 13  1  0  0  0  0
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 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 17 18  1  6  0  0  0
 16 20  1  1  0  0  0
 15 21  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
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 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 27 39  1  0  0  0  0
 23 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
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 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
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 51 52  1  0  0  0  0
 47 52  1  0  0  0  0
 53 54  1  0  0  0  0
 52 53  1  1  0  0  0
 51 55  1  6  0  0  0
 50 56  1  1  0  0  0
 49 57  1  6  0  0  0
 48 46  1  1  0  0  0
 40 46  1  0  0  0  0
 44 58  1  0  0  0  0
 34 40  1  0  0  0  0
 39 59  1  1  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 36 62  1  1  0  0  0
 25 63  1  1  0  0  0
 28 22  1  6  0  0  0
 13 22  1  0  0  0  0
 14 11  1  1  0  0  0
  2 11  1  0  0  0  0
 35 64  1  1  0  0  0
 40 65  1  1  0  0  0
 31 66  1  6  0  0  0
 38 67  1  6  0  0  0
 27 68  1  6  0  0  0
 30 69  1  1  0  0  0
 34 70  1  6  0  0  0
 13 71  1  1  0  0  0
  2 72  1  1  0  0  0
M  END
>  <Mol_ID> (54)
1906

>  <Formula> (54)
C48H82O18

>  <MolWeight> (54)
947.15388

>  <Cat> (54)
S3811

>  <Name> (54)
Ginsenoside Re

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

>  <Target> (54)
Beta Amyloid,JNK,NF-¦ÊB

>  <Form> (54)
free base

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

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

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/04122411302D

 58 65  0  0  0  0  0  0  0  0999 V2000
    9.6984    9.2105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4740    8.5036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9007    8.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4602    9.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984   10.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    7.0593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2549    9.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480    9.2364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9007    7.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090   11.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7465    6.3343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2584    6.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158    8.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480   10.6287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4779    8.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6659    7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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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   17.0266   14.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 55  1  1  0  0  0
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  6 56  1  6  0  0  0
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 10 14  1  0  0  0  0
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 30 25  1  1  0  0  0
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 31 38  1  0  0  0  0
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 35 40  1  0  0  0  0
 36 43  1  0  0  0  0
 36 44  1  6  0  0  0
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 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
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 46 52  1  0  0  0  0
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 49 54  1  6  0  0  0
 29 58  1  6  0  0  0
M  END
>  <Mol_ID> (55)
1933

>  <Formula> (55)
C41H68O14

>  <MolWeight> (55)
784.97022

>  <Cat> (55)
S3901

>  <Name> (55)
Astragaloside IV

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

>  <Target> (55)
Akt,ERK,JNK,mTOR,NF-¦ÊB

>  <Form> (55)
free base

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

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

$$$$
S3794 Palmitic acid.cdx
csChFnd80/04122411302D

 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
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   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
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   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  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
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 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (56)
1939

>  <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)
57-10-3

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

$$$$
XL888.cdx
csChFnd80/04122411302D

 37 41  0  0  0  0  0  0  0  0999 V2000
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 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
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 28 23  1  0  0  0  0
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 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
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 34 36  1  1  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (57)
1980

>  <Formula> (57)
C29H37N5O3

>  <MolWeight> (57)
503.63578

>  <Cat> (57)
S7122

>  <Name> (57)
XL888

>  <Synonyms> (57)
N/A

>  <Target> (57)
HSP (HSP90)

>  <Form> (57)
free base

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

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

$$$$
LDN-57444.cdx
csChFnd80/04122411302D

 25 27  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  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
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 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (58)
2000

>  <Formula> (58)
C17H11Cl3N2O3

>  <MolWeight> (58)
397.63984

>  <Cat> (58)
S7135

>  <Name> (58)
LDN-57444

>  <Synonyms> (58)
N/A

>  <Target> (58)
DUB

>  <Form> (58)
free base

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

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

$$$$
S4772 alpha-Asarone.cdx
csChFnd80/04122411302D

 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
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 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (59)
2063

>  <Formula> (59)
C12H16O3

>  <MolWeight> (59)
208.25364

>  <Cat> (59)
S4772

>  <Name> (59)
alpha-Asarone

>  <Synonyms> (59)
trans-Asarone

>  <Target> (59)
GABA Receptor

>  <Form> (59)
free base

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

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

$$$$
S3996 Thioctic acid.cdx
csChFnd80/04122411302D

 12 12  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (60)
2104

>  <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://selleckchem.com/products/thioctic-acid.html

$$$$
S5006 Teprenone.cdx
csChFnd80/04122411302D

 24 23  0  0  0  0  0  0  0  0999 V2000
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   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 13  2  0  0  0  0
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 13 16  1  0  0  0  0
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M  END
>  <Mol_ID> (61)
2142

>  <Formula> (61)
C23H38O

>  <MolWeight> (61)
330.54722

>  <Cat> (61)
S5006

>  <Name> (61)
Teprenone

>  <Synonyms> (61)
Geranylgeranylacetone, Tetraprenylacetone

>  <Target> (61)
HSP (HSP90)

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

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

$$$$
S4884 Trans-Zeatin.cdx
csChFnd80/04122411302D

 16 17  0  0  0  0  0  0  0  0999 V2000
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    1.2120    4.2030    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
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  8 10  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (62)
2176

>  <Formula> (62)
C10H13N5O

>  <MolWeight> (62)
219.24312

>  <Cat> (62)
S4884

>  <Name> (62)
Trans-Zeatin

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

>  <Target> (62)
ERK,JNK,MMP,p38 MAPK

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

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

$$$$
Sodium valproate.cdx
csChFnd80/04122411302D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (63)
2212

>  <Formula> (63)
C8H15NaO2

>  <MolWeight> (63)
166.19327

>  <Cat> (63)
S1168

>  <Name> (63)
Valproic Acid (NSC 93819) sodium salt

>  <Synonyms> (63)
Sodium valproate,NSC 93819,2-Propylpentanoic Acid

>  <Target> (63)
Autophagy,GABA Receptor,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (63)
Sodium salt

>  <CAS> (63)
1069-66-5

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

$$$$
WY 14643.cdx
csChFnd80/04122411302D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.0332    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    3.4716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2387    3.4716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0332    5.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2387    6.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    3.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169    5.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4113    6.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2057    5.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1003    2.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  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 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (64)
2300

>  <Formula> (64)
C14H14ClN3O2S

>  <MolWeight> (64)
323.79786

>  <Cat> (64)
S8029

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

>  <Synonyms> (64)
NSC 310038

>  <Target> (64)
PPAR

>  <Form> (64)
free base

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

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

$$$$
S3003 Dinoprostone.cdx
csChFnd80/04122411302D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.2233    4.3749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0800    3.0487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9574    4.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4357    5.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747    2.7440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0700    2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968    6.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565    4.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0887    1.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4149    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8647    5.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4049    1.3523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8647    6.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7572    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7471    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0782    8.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0994    1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909    9.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0894    0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2909   10.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4416    0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  2  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
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 18 20  1  0  0  0  0
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 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
M  END
>  <Mol_ID> (65)
2343

>  <Formula> (65)
C20H32O5

>  <MolWeight> (65)
352.46508

>  <Cat> (65)
S3003

>  <Name> (65)
Prostaglandin E2 (PGE2)

>  <Synonyms> (65)
Dinoprostone,Prepidil

>  <Target> (65)
PGES,Prostaglandin Receptor

>  <Form> (65)
free base

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

>  <URL> (65)
http://selleckchem.com/products/prostaglandin-e2-cervidil.html

$$$$
Risedronate sodium.cdx
csChFnd80/04122411302D

 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
    1.2124    0.6046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7046    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    3.4022    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.5413    1.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    1.3523    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    4.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    3.4022    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    3.2665    0.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
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  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (66)
2344

>  <Formula> (66)
C7H10NNaO7P2

>  <MolWeight> (66)
305.094092

>  <Cat> (66)
S1428

>  <Name> (66)
Risedronate Sodium

>  <Synonyms> (66)
NE 58095 Sodium

>  <Target> (66)
Others

>  <Form> (66)
Sodium salt

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

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

$$$$
PR-619.cdx
csChFnd80/04122411302D

 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
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 S   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
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  5 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
>  <Mol_ID> (67)
2416

>  <Formula> (67)
C7H5N5S2

>  <MolWeight> (67)
223.2781

>  <Cat> (67)
S7130

>  <Name> (67)
PR-619

>  <Synonyms> (67)
N/A

>  <Target> (67)
Autophagy,DUB

>  <Form> (67)
free base

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

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

$$$$
DBeQ.cdx
csChFnd80/04122411302D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (68)
2428

>  <Formula> (68)
C22H20N4

>  <MolWeight> (68)
340.421

>  <Cat> (68)
S7199

>  <Name> (68)
DBeQ

>  <Synonyms> (68)
JRF 12

>  <Target> (68)
p97

>  <Form> (68)
free base

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

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

$$$$
TUDC (tauroursodeoxycholate).cdx
csChFnd80/04122411302D

 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  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
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  2 10  1  0  0  0  0
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 13  3  1  0  0  0  0
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 17 11  1  0  0  0  0
  9 18  1  0  0  0  0
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  5 27  1  1  0  0  0
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 16 31  1  6  0  0  0
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  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)
2467

>  <Formula> (69)
C26H44NNaO6S

>  <MolWeight> (69)
521.68543

>  <Cat> (69)
S7896

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

>  <Synonyms> (69)
N/A

>  <Target> (69)
Anti-infection

>  <Form> (69)
sodium salt

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

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

$$$$
MCB-613.cdx
csChFnd80/04122411302D

 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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  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
 12 13  1  0  0  0  0
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  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (70)
2481

>  <Formula> (70)
C20H20N2O

>  <MolWeight> (70)
304.3856

>  <Cat> (70)
S7913

>  <Name> (70)
MCB-613

>  <Synonyms> (70)
N/A

>  <Target> (70)
ROS

>  <Form> (70)
free base

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

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

$$$$
S3944 Valproic acid.cdx
csChFnd80/04122411302D

 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    1.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (71)
2507

>  <Formula> (71)
C8H16O2

>  <MolWeight> (71)
144.21144

>  <Cat> (71)
S3944

>  <Name> (71)
Valproic acid (VPA)

>  <Synonyms> (71)
2-Propylvaleric Acid, Valproate

>  <Target> (71)
Autophagy,HDAC,Mitophagy,Notch,PGC-1¦Á

>  <Form> (71)
free base

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

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

$$$$
ONC212.cdx
csChFnd80/04122411302D

 32 36  0  0  0  0  0  0  0  0999 V2000
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    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
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   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
   16.9741    0.8157    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0617    0.3033    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (72)
2515

>  <Formula> (72)
C24H23F3N4O

>  <MolWeight> (72)
440.4608296

>  <Cat> (72)
S8673

>  <Name> (72)
ONC212

>  <Synonyms> (72)
N/A

>  <Target> (72)
GPR

>  <Form> (72)
free base

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

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

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/04122411302D

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M  END
>  <Mol_ID> (73)
2585

>  <Formula> (73)
C24H27Cl2N5O

>  <MolWeight> (73)
472.41008

>  <Cat> (73)
S7306

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

>  <Synonyms> (73)
BML-275 2HCl,Compound C 2HCl

>  <Target> (73)
AMPK,Autophagy,TGF-beta/Smad

>  <Form> (73)
Dihydrochloride

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

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

$$$$
Ebastine.cdx
csChFnd80/04122411302D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (74)
2638

>  <Formula> (74)
C32H39NO2

>  <MolWeight> (74)
469.65756

>  <Cat> (74)
S4262

>  <Name> (74)
Ebastine

>  <Synonyms> (74)
LAS-W 090,RP64305

>  <Target> (74)
Histamine Receptor

>  <Form> (74)
free base

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

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

$$$$
GSK2606414.cdx
csChFnd80/04122411302D

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M  END
>  <Mol_ID> (75)
2651

>  <Formula> (75)
C24H20F3N5O

>  <MolWeight> (75)
451.4437096

>  <Cat> (75)
S7307

>  <Name> (75)
GSK2606414

>  <Synonyms> (75)
N/A

>  <Target> (75)
Apoptosis related,Autophagy,PERK

>  <Form> (75)
free base

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

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

$$$$
NMS-873.cdx
csChFnd80/04122411302D

 36 40  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (76)
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>  <MolWeight> (76)
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>  <Cat> (76)
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>  <Name> (76)
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>  <Synonyms> (76)
N/A

>  <Target> (76)
p97

>  <Form> (76)
free base

>  <CAS> (76)
1418013-75-8

>  <URL> (76)
http://selleckchem.com/products/nms-873.html

$$$$
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csChFnd80/04122411302D

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M  END
>  <Mol_ID> (77)
2675

>  <Formula> (77)
C11H8O4

>  <MolWeight> (77)
204.17882

>  <Cat> (77)
S7272

>  <Name> (77)
4¦Ì8C

>  <Synonyms> (77)
IRE1 Inhibitor III

>  <Target> (77)
IRE1

>  <Form> (77)
free base

>  <CAS> (77)
14003-96-4

>  <URL> (77)
http://selleckchem.com/products/4u8c.html

$$$$
GSK2656157.cdx
csChFnd80/04122411302D

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M  END
>  <Mol_ID> (78)
2685

>  <Formula> (78)
C23H21FN6O

>  <MolWeight> (78)
416.4508432

>  <Cat> (78)
S7033

>  <Name> (78)
GSK2656157

>  <Synonyms> (78)
N/A

>  <Target> (78)
Apoptosis related,Autophagy,PERK

>  <Form> (78)
free base

>  <CAS> (78)
1337532-29-2

>  <URL> (78)
http://selleckchem.com/products/gsk2656157.html

$$$$
LM-3162.cdx
csChFnd80/04122411302D

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>  <Mol_ID> (79)
2688

>  <Formula> (79)
C18H12Cl2N4O4S

>  <MolWeight> (79)
451.28328

>  <Cat> (79)
S7369

>  <Name> (79)
4EGI-1

>  <Synonyms> (79)
N/A

>  <Target> (79)
Apoptosis related,eIF,mTOR

>  <Form> (79)
free base

>  <CAS> (79)
315706-13-9

>  <URL> (79)
http://selleckchem.com/products/4egi-1.html

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/04122411302D

 24 24  0  0  0  0  0  0  0  0999 V2000
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 10  6  1  0  0  0  0
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M  END
>  <Mol_ID> (80)
2694

>  <Formula> (80)
C17H30N2O5

>  <MolWeight> (80)
342.4305

>  <Cat> (80)
S7393

>  <Name> (80)
Aloxistatin (E64d)

>  <Synonyms> (80)
E-64d

>  <Target> (80)
COVID-19,Cysteine Protease

>  <Form> (80)
free base

>  <CAS> (80)
88321-09-9

>  <URL> (80)
http://selleckchem.com/products/Aloxistatin.html

$$$$
LM-3130 CW069.cdx
csChFnd80/04122411302D

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C23H21IN2O3

>  <MolWeight> (81)
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>  <Cat> (81)
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>  <Name> (81)
CW069

>  <Synonyms> (81)
N/A

>  <Target> (81)
Microtubule Associated

>  <Form> (81)
free base

>  <CAS> (81)
1594094-64-0

>  <URL> (81)
http://selleckchem.com/products/cw069.html

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>  <Mol_ID> (82)
2701

>  <Formula> (82)
C18H15Cl4N3OS

>  <MolWeight> (82)
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>  <Cat> (82)
S7437

>  <Name> (82)
Sal003

>  <Synonyms> (82)
N/A

>  <Target> (82)
eIF,PERK,phosphatase

>  <Form> (82)
free base

>  <CAS> (82)
1164470-53-4

>  <URL> (82)
http://selleckchem.com/products/sal003.html

$$$$
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>  <Mol_ID> (83)
2709

>  <Formula> (83)
C22H24Cl2N2O4

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451.34296

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S7400

>  <Name> (83)
ISRIB (trans-isomer)

>  <Synonyms> (83)
N/A

>  <Target> (83)
PERK

>  <Form> (83)
Free Base

>  <CAS> (83)
1597403-47-8

>  <URL> (83)
http://selleckchem.com/products/isrib-trans-isomer.html

$$$$
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>  <Formula> (84)
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VER-49009

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>  <Form> (84)
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>  <CAS> (84)
940289-57-6

>  <URL> (84)
http://selleckchem.com/products/ver-49009.html

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1253584-84-7

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free base

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959763-06-5

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

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 25 26  2  0  0  0  0
 26  7  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (89)
2781

>  <Formula> (89)
C25H21F3N4O3S

>  <MolWeight> (89)
514.5194496

>  <Cat> (89)
S7324

>  <Name> (89)
TMP269

>  <Synonyms> (89)
N/A

>  <Target> (89)
HDAC

>  <Form> (89)
free base

>  <CAS> (89)
1314890-29-3

>  <URL> (89)
http://selleckchem.com/products/tmp269.html

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/04122411302D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  2  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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    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  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
 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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 18 26  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (90)
2808

>  <Formula> (90)
C20H18FN5O2

>  <MolWeight> (90)
379.3876232

>  <Cat> (90)
S7097

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

>  <Synonyms> (90)
N/A

>  <Target> (90)
Apoptosis related,HSP (HSP90)

>  <Form> (90)
free base

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

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

$$$$
JNK Inhibitor IX.cdx
csChFnd80/04122411302D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6216    5.1956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 10 11  3  0  0  0  0
M  END
>  <Mol_ID> (91)
2855

>  <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://selleckchem.com/products/jnk-inhibitor-ix.html

$$$$
DTP3.cdx
csChFnd80/04122411302D

 38 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  1  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
   13.3368    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    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
   14.5492    9.1000    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   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  4 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
  5 22  2  0  0  0  0
  7 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  8 30  2  0  0  0  0
 10 31  1  6  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 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 11 38  2  0  0  0  0
M  END
>  <Mol_ID> (92)
2868

>  <Formula> (92)
C26H35N7O5

>  <MolWeight> (92)
525.6

>  <Cat> (92)
S7637

>  <Name> (92)
DTP3

>  <Synonyms> (92)
N/A

>  <Target> (92)
DNA/RNA Synthesis,JNK,NF-¦ÊB

>  <Form> (92)
free base

>  <CAS> (92)
1809784-29-9

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

$$$$
LM-3572.cdx
csChFnd80/04122411302D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.5333    2.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974    0.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0114    0.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473    2.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009    3.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901    2.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110    2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    0.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236    3.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4211    1.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5348    0.2448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6858    1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2835    2.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8838    2.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0896    3.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0025    0.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1379    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6134    2.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0590    3.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1080    4.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5344    2.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9800    3.2201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2004    2.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9552    4.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3961    3.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1572    5.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  3  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  3 25  2  0  0  0  0
 25 12  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (93)
2937

>  <Formula> (93)
C22H27FN4O2

>  <MolWeight> (93)
398.4737832

>  <Cat> (93)
S7781

>  <Name> (93)
Sunitinib (SU11248)

>  <Synonyms> (93)
SU11248

>  <Target> (93)
Apoptosis related,Autophagy,c-Kit,IRE1,PDGFR,VEGFR

>  <Form> (93)
free base

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

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

$$$$
S-crizotinib.cdx
csChFnd80/04122411302D

 30 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (94)
2944

>  <Formula> (94)
C21H22Cl2FN5O

>  <MolWeight> (94)
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>  <Cat> (94)
S7505

>  <Name> (94)
(S)-crizotinib

>  <Synonyms> (94)
N/A

>  <Target> (94)
MTH1,NUDIX

>  <Form> (94)
free base

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

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

$$$$
STF-083010.cdx
csChFnd80/04122411302D

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>  <Mol_ID> (95)
2946

>  <Formula> (95)
C15H11NO3S2

>  <MolWeight> (95)
317.38274

>  <Cat> (95)
S7771

>  <Name> (95)
STF-083010

>  <Synonyms> (95)
N/A

>  <Target> (95)
IRE1

>  <Form> (95)
free base

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

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

$$$$
Anisomycin.cdx
csChFnd80/04122411302D

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>  <Mol_ID> (96)
2965

>  <Formula> (96)
C14H19NO4

>  <MolWeight> (96)
265.30496

>  <Cat> (96)
S7409

>  <Name> (96)
Anisomycin

>  <Synonyms> (96)
Flagecidin, Wuningmeisu C

>  <Target> (96)
Apoptosis related,Autophagy,JNK

>  <Form> (96)
free base

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

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

$$$$
KNK437.cdx
csChFnd80/04122411302D

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>  <Mol_ID> (97)
2970

>  <Formula> (97)
C13H11NO4

>  <MolWeight> (97)
245.23074

>  <Cat> (97)
S7750

>  <Name> (97)
KNK437

>  <Synonyms> (97)
N/A

>  <Target> (97)
HSP (HSP90)

>  <Form> (97)
free base

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

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

$$$$
VER155008.cdx
csChFnd80/04122411302D

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>  <Mol_ID> (98)
2976

>  <Formula> (98)
C25H23Cl2N7O4

>  <MolWeight> (98)
556.40062

>  <Cat> (98)
S7751

>  <Name> (98)
VER155008

>  <Synonyms> (98)
C07

>  <Target> (98)
Autophagy,HSP (HSP90)

>  <Form> (98)
free base

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

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

$$$$
Dorsomorphin.cdx
csChFnd80/04122411302D

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>  <Mol_ID> (99)
2988

>  <Formula> (99)
C24H25N5O

>  <MolWeight> (99)
399.4882

>  <Cat> (99)
S7840

>  <Name> (99)
Dorsomorphin (Compound C)

>  <Synonyms> (99)
BML-275,Compound C

>  <Target> (99)
AMPK,Autophagy,TGF-beta/Smad

>  <Form> (99)
Free Base

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

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

$$$$
GSK621.cdx
csChFnd80/04122411302D

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M  END
>  <Mol_ID> (100)
3007

>  <Formula> (100)
C26H20ClN3O5

>  <MolWeight> (100)
489.9071

>  <Cat> (100)
S7898

>  <Name> (100)
GSK621

>  <Synonyms> (100)
N/A

>  <Target> (100)
AMPK

>  <Form> (100)
free base

>  <CAS> (100)
1346607-05-3

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

$$$$
CB-5083.cdx
csChFnd80/04122411302D

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>  <Mol_ID> (101)
3024

>  <Formula> (101)
C24H23N5O2

>  <MolWeight> (101)
413.47172

>  <Cat> (101)
S8101

>  <Name> (101)
CB-5083

>  <Synonyms> (101)
N/A

>  <Target> (101)
ATPase,p97

>  <Form> (101)
free base

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

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

$$$$
BI-78D3.cdx
csChFnd80/04122411302D

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>  <Mol_ID> (102)
3115

>  <Formula> (102)
C13H9N5O5S2

>  <MolWeight> (102)
379.37106

>  <Cat> (102)
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>  <Name> (102)
BI-78D3

>  <Synonyms> (102)
N/A

>  <Target> (102)
JNK

>  <Form> (102)
free base

>  <CAS> (102)
883065-90-5

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

$$$$
NQDI-1.cdx
csChFnd80/04122411302D

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>  <Mol_ID> (107)
3229

>  <Formula> (107)
C38H47ClN4O4

>  <MolWeight> (107)
659.25718

>  <Cat> (107)
S7875

>  <Name> (107)
NVP-CGM097

>  <Synonyms> (107)
CGM-097

>  <Target> (107)
MDM2/MDMX

>  <Form> (107)
free base

>  <CAS> (107)
1313363-54-0

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

$$$$
Apoptozole.cdx
csChFnd80/04122411302D

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>  <Mol_ID> (108)
3260

>  <Formula> (108)
C33H25F6N3O3

>  <MolWeight> (108)
625.5603192

>  <Cat> (108)
S8365

>  <Name> (108)
Apoptozole

>  <Synonyms> (108)
Apoptosis Activator VII

>  <Target> (108)
Apoptosis related,HSP (HSP90)

>  <Form> (108)
free base

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

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

$$$$
KRIBB11.cdx
csChFnd80/04122411302D

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M  END
>  <Mol_ID> (109)
3288

>  <Formula> (109)
C13H12N6O2

>  <MolWeight> (109)
284.27338

>  <Cat> (109)
S8402

>  <Name> (109)
KRIBB11

>  <Synonyms> (109)
N/A

>  <Target> (109)
Apoptosis related,HSP (HSP90)

>  <Form> (109)
free base

>  <CAS> (109)
342639-96-7

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

$$$$
CC-930.cdx
csChFnd80/04122411302D

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M  END
>  <Mol_ID> (110)
3328

>  <Formula> (110)
C21H24ClF3N6O2

>  <MolWeight> (110)
484.9024696

>  <Cat> (110)
S8490

>  <Name> (110)
Tanzisertib(CC-930)

>  <Synonyms> (110)
JNK-930, JNKI-1

>  <Target> (110)
JNK

>  <Form> (110)
hydrochloride

>  <CAS> (110)
899805-25-5(freebase)

>  <URL> (110)
http://selleckchem.com/products/cc-930.html

$$$$
LM-5005.cdx
csChFnd80/04122411302D

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>  <Mol_ID> (111)
3380

>  <Formula> (111)
C25H31N5O4

>  <MolWeight> (111)
465.54474

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S8305

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TRC051384

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N/A

>  <Target> (111)
HSP (HSP90)

>  <Form> (111)
free base

>  <CAS> (111)
867164-40-7

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

$$$$
Azoramide.cdx
csChFnd80/04122411302D

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>  <Mol_ID> (112)
3403

>  <Formula> (112)
C15H17ClN2OS

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308.82628

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S8304

>  <Name> (112)
Azoramide

>  <Synonyms> (112)
N/A

>  <Target> (112)
PERK

>  <Form> (112)
free base

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

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

$$$$
MKC-3946.cdx
csChFnd80/04122411302D

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>  <Mol_ID> (113)
3423

>  <Formula> (113)
C21H20N2O3S

>  <MolWeight> (113)
380.4601

>  <Cat> (113)
S8286

>  <Name> (113)
MKC-3946

>  <Synonyms> (113)
N/A

>  <Target> (113)
IRE1

>  <Form> (113)
free base

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

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

$$$$
kira6.cdx
csChFnd80/04122411302D

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3581

>  <Formula> (114)
C28H25F3N6O

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

>  <Synonyms> (114)
N/A

>  <Target> (114)
IRE1

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

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

$$$$
S5034 Melitracen hydrochloride.cdx
csChFnd80/04122411302D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4285    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    4.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    5.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    4.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    6.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369    0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    1.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    3.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    5.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    6.1203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    7.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4861    5.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7185    4.0991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (115)
3608

>  <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
csChFnd80/04122411302D

 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)
3636

>  <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)
Prostaglandin Receptor

>  <Form> (116)
tromethamine

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

>  <URL> (116)
https://www.selleckchem.com/products/dinoprost-tromethamine.html

$$$$
S3792 Guggulsterone E&Z.cdx
csChFnd80/04122411302D

 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)
3739

>  <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
csChFnd80/04122411302D

  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)
3805

>  <Formula> (118)
C3H3BrO3

>  <MolWeight> (118)
166.95812

>  <Cat> (118)
S5426

>  <Name> (118)
Bromopyruvic acid

>  <Synonyms> (118)
3-Bromopyruvic acid, 3-Bromopyruvate, Bromopyruvic acid, Hexokinase II Inhibitor II, 3-BP

>  <Target> (118)
Carbohydrate Metabolism

>  <Form> (118)
free base

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

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

$$$$
S3935 Nonivamide.cdx
csChFnd80/04122411302D

 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)
3914

>  <Formula> (119)
C17H27NO3

>  <MolWeight> (119)
293.40118

>  <Cat> (119)
S3935

>  <Name> (119)
Nonivamide

>  <Synonyms> (119)
pelargonic acid vanillylamide, Pseudocapsaicin, Vanillyl-N-nonylamide

>  <Target> (119)
TRP Channel

>  <Form> (119)
free base

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

>  <URL> (119)
https://www.selleckchem.com/products/nonivamide.html

$$$$
S5369 Ethoxyquin.cdx
csChFnd80/04122411302D

 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)
3938

>  <Formula> (120)
C14H19NO

>  <MolWeight> (120)
217.30676

>  <Cat> (120)
S5369

>  <Name> (120)
Ethoxyquin

>  <Synonyms> (120)
Santoquin, Santoflex, Quinol

>  <Target> (120)
HSP (HSP90)

>  <Form> (120)
free base

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

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

$$$$
S9075 Mulberroside A.cdx
csChFnd80/04122411302D

 40 43  0  0  0  0  0  0  0  0999 V2000
    6.0621    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9743    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1868    5.5998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3992    6.2998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3992    7.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6117    5.5998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8242    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6117    4.1998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8242    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3992    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1868    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3992    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6117    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
  2 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
 30 38  1  0  0  0  0
 30 29  1  1  0  0  0
 25 29  1  0  0  0  0
 21 22  1  0  0  0  0
 15 20  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (121)
4211

>  <Formula> (121)
C26H32O14

>  <MolWeight> (121)
568.52388

>  <Cat> (121)
S9075

>  <Name> (121)
Mulberroside A

>  <Synonyms> (121)
FM74212

>  <Target> (121)
Caspase,ERK,Interleukins,JNK,NF-¦ÊB,p38 MAPK,TNF-alpha

>  <Form> (121)
free base

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

>  <URL> (121)
https://www.selleckchem.com/products/mulberroside-a.html

$$$$
S9108 Timosaponin A3.cdx
csChFnd80/04122411302D

 58 65  0  0  0  0  0  0  0  0999 V2000
   15.7220    9.6037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0980   10.0442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7220    8.1822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5938   10.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7220   10.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9143    8.9068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9601   11.1448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5113    7.5217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0980    7.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2728    9.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2901    9.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2901   10.7505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4741   12.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2728    8.2005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5113    6.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1175   12.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6795   10.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0806    7.5217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2728    5.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0558   13.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7256   11.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0806    6.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8239    8.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0989    8.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3573   12.6255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8239    5.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5763    7.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3414   13.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5763    6.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4114    5.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2464    6.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0265    5.4487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2924    7.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080    4.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    6.1273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0998    8.2005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8616    3.4582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8616    7.5217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5773    5.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    9.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    4.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    2.0823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6233    8.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800   10.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    3.5315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6691    1.4035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9807    1.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    2.0823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1925    4.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925    1.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7680    6.7787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5930    7.7876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5571    8.7784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2728    6.9163    0.0000 H   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  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 53  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 54  1  6  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 55  1  6  0  0  0
  7 12  1  0  0  0  0
  7 13  1  6  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 56  1  1  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  1  0  0  0
 12 17  1  6  0  0  0
 14 18  1  0  0  0  0
 14 57  1  6  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  1  0  0  0
 19 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 58  1  1  0  0  0
 23 27  1  0  0  0  0
 25 28  1  6  0  0  0
 26 29  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  6  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 37 34  1  1  0  0  0
 35 38  1  0  0  0  0
 35 39  1  1  0  0  0
 36 40  1  1  0  0  0
 36 38  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 38 43  1  1  0  0  0
 40 44  1  0  0  0  0
 41 45  1  0  0  0  0
 42 46  1  0  0  0  0
 42 47  1  6  0  0  0
 45 48  1  0  0  0  0
 45 49  1  1  0  0  0
 46 50  1  1  0  0  0
 46 48  1  0  0  0  0
 48 51  1  6  0  0  0
 49 52  1  0  0  0  0
M  END
>  <Mol_ID> (122)
4241

>  <Formula> (122)
C39H64O13

>  <MolWeight> (122)
740.91766

>  <Cat> (122)
S9108

>  <Name> (122)
Timosaponin A3

>  <Synonyms> (122)
Filiferin B, AneMarsaponin A3

>  <Target> (122)
Others

>  <Form> (122)
free base

>  <CAS> (122)
41059-79-4

>  <URL> (122)
https://www.selleckchem.com/products/timosaponin-a3.html

$$$$
S9114 Polyphyllin I.cdx
csChFnd80/04122411302D

 65 73  0  0  0  0  0  0  0  0999 V2000
   12.1362   10.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    9.2065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3470    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5648    9.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5648   10.6052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3470   11.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7686    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9865    9.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9865   10.6052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7686   11.3011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2041   11.3011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2041   12.7067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9865   13.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7686   12.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4081   13.4026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6189   12.7067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6189   11.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4081   14.8013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8366   13.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8366   14.8013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5648   12.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2041   14.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4081   12.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2041    9.9024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9865   12.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6192    4.1961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4014    3.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4014    2.0946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6192    1.3987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8300    2.0946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8300    3.5002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6192    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0408    4.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0408    1.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1905    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    4.8989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2776    5.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381    4.4328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0341    3.2150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4049    3.5072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3381    1.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001    2.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    4.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2041   15.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6189   14.1054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1889   14.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1789   15.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8165   16.7812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4642   17.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4743   16.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8065   17.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 18  1  0  0  0  0
  5 21  1  1  0  0  0
 12 22  1  1  0  0  0
  2 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 28 23  1  1  0  0  0
 24 30  1  1  0  0  0
 26 31  1  1  0  0  0
 27 32  1  6  0  0  0
 25 33  1  6  0  0  0
 30 34  1  0  0  0  0
 15 35  1  6  0  0  0
 15 18  1  0  0  0  0
 10 36  1  6  0  0  0
 11 37  1  6  0  0  0
  9 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 39  1  0  0  0  0
 39 32  1  1  0  0  0
 42 45  1  1  0  0  0
 44 46  1  6  0  0  0
 43 47  1  6  0  0  0
 41 48  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 49  1  0  0  0  0
 56 57  1  0  0  0  0
 49 33  1  1  0  0  0
 52 54  1  1  0  0  0
 53 55  1  6  0  0  0
 51 56  1  6  0  0  0
 18 58  1  6  0  0  0
 16 59  1  6  0  0  0
 16 19  1  0  0  0  0
 20 60  1  6  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 20 64  1  1  0  0  0
 62 65  1  1  0  0  0
M  END
>  <Mol_ID> (123)
4247

>  <Formula> (123)
C44H70O16

>  <MolWeight> (123)
855.017

>  <Cat> (123)
S9114

>  <Name> (123)
Polyphyllin I

>  <Target> (123)
JNK

>  <Form> (123)
free base

>  <CAS> (123)
50773-41-6

>  <URL> (123)
https://www.selleckchem.com/products/polyphyllin-i.html

$$$$
S9189 Oroxin A.cdx
csChFnd80/04122411302D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.4869    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  2  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
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.8000    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 21 29  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <Mol_ID> (124)
4305

>  <Formula> (124)
C21H20O10

>  <MolWeight> (124)
432.3775

>  <Cat> (124)
S9189

>  <Name> (124)
Oroxin A

>  <Synonyms> (124)
Baicalein 7-O-glucoside

>  <Target> (124)
PPAR

>  <Form> (124)
free base

>  <CAS> (124)
57396-78-8

>  <URL> (124)
https://www.selleckchem.com/products/oroxin-a.html

$$$$
S9190 Oroxin B.cdx
csChFnd80/04122411302D

 42 46  0  0  0  0  0  0  0  0999 V2000
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   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
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  1  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
    0.0000   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 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
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 35 41  1  1  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (125)
4306

>  <Formula> (125)
C27H30O15

>  <MolWeight> (125)
594.5181

>  <Cat> (125)
S9190

>  <Name> (125)
Oroxin B

>  <Synonyms> (125)
Hypocretin-2

>  <Target> (125)
Akt,Apoptosis related,COX,PI3K,PTEN

>  <Form> (125)
free base

>  <CAS> (125)
114482-86-9

>  <URL> (125)
https://www.selleckchem.com/products/oroxin-b.html

$$$$
S9257 Acetylshikonin.cdx
csChFnd80/04122411302D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4334    3.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6502    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    5.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    5.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8669    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2891    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783    5.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
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  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  6  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
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 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (126)
4355

>  <Formula> (126)
C18H18O6

>  <MolWeight> (126)
330.33192

>  <Cat> (126)
S9257

>  <Name> (126)
Acetylshikonin

>  <Target> (126)
P450 (e.g. CYP17)

>  <Form> (126)
free base

>  <CAS> (126)
24502-78-1

>  <URL> (126)
https://www.selleckchem.com/products/acetylshikonin.html

$$$$

csChFnd80/04122411302D

 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
    3.7513    3.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1784    6.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6001    2.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5854    3.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7341    8.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1565    5.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4542    1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5130    5.6439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.8257    3.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2260    6.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1822    4.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1603    3.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
  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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  2  0  0  0  0
 18 25  1  0  0  0  0
 26 19  1  0  0  0  0
 20 27  1  0  0  0  0
 21 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  1  0  0  0
 27 32  1  0  0  0  0
 28 33  2  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
>  <Mol_ID> (127)
4650

>  <Formula> (127)
C33H35FN2O5

>  <MolWeight> (127)
558.6398032

>  <Cat> (127)
S5715

>  <Name> (127)
Atorvastatin

>  <Synonyms> (127)
N/A

>  <Target> (127)
Autophagy,HMG-CoA Reductase

>  <Form> (127)
Free Base

>  <CAS> (127)
134523-00-5

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

$$$$

csChFnd80/04122411302D

 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
    4.6777    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    0.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    4.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814    7.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    5.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4163    9.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  5  4  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  6  1  0  0  0  0
  2  9  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 13  1  0  0  0  0
  1 16  1  1  0  0  0
  3 17  1  1  0  0  0
  3 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 12  1  0  0  0  0
 18 19  1  1  0  0  0
  2 20  1  1  0  0  0
  1 21  1  0  0  0  0
  6 22  2  0  0  0  0
  7 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  2  0  0  0  0
 14 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (128)
4750

>  <Formula> (128)
C24H28O4

>  <MolWeight> (128)
380.47672

>  <Cat> (128)
S9201

>  <Name> (128)
Levistilide A

>  <Synonyms> (128)
Diligustilide

>  <Target> (128)
P-gp

>  <Form> (128)
Free Base

>  <CAS> (128)
88182-33-6

>  <URL> (128)
http://www.selleckchem.com/products/levistilide-a.html

$$$$

csChFnd80/04122411302D

 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    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  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
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 17 24  1  0  0  0  0
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 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
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 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
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 35 37  1  0  0  0  0
 35 38  1  6  0  0  0
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A   44
xH2O
M  END
>  <Mol_ID> (129)
4976

>  <Formula> (129)
C27H30O16R

>  <MolWeight> (129)
610.5175

>  <Cat> (129)
S6264

>  <Name> (129)
Rutin hydrate

>  <Synonyms> (129)
Quercetin-3-O-rutinoside, Rutoside, Sophorin

>  <Target> (129)
Others

>  <Form> (129)
free base

>  <CAS> (129)
207671-50-9

>  <URL> (129)
http://www.selleck.cn/products/rutin-hydrate.html

$$$$

csChFnd80/04122411302D

 11 11  0  0  0  0  0  0  0  0999 V2000
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    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (130)
5001

>  <Formula> (130)
C8H8O3

>  <MolWeight> (130)
152.14732

>  <Cat> (130)
S6297

>  <Name> (130)
4-Hydroxy-3-methylbenzoic acid

>  <Synonyms> (130)
N/A

>  <Target> (130)
Others

>  <Form> (130)
free base

>  <CAS> (130)
499-76-3

>  <URL> (130)
http://www.selleck.cn/products/4-hydroxy-3-methylbenzoic-acid.html

$$$$

csChFnd80/04122411302D

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   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
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  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
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 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (131)
5104

>  <Formula> (131)
C33H31Cl2N3O5

>  <MolWeight> (131)
620.52234

>  <Cat> (131)
S8846

>  <Name> (131)
compound 3i (666-15)

>  <Synonyms> (131)
N/A

>  <Target> (131)
Epigenetic Reader Domain

>  <Form> (131)
Free Base

>  <CAS> (131)
1433286-70-4

>  <URL> (131)
http://www.selleck.cn/products/compound-3i.html

$$$$

csChFnd80/04122411302D

 13 13  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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M  END
>  <Mol_ID> (132)
6481

>  <Formula> (132)
C8H7BrO3

>  <MolWeight> (132)
231.04338

>  <Cat> (132)
S6495

>  <Name> (132)
6-Bromo-2-hydroxy-3-methoxybenzaldehyde

>  <Synonyms> (132)
N/A

>  <Target> (132)
IRE1

>  <Form> (132)
free base

>  <CAS> (132)
20035-41-0

>  <URL> (132)
http://www.selleck.cn/products/6-bromo-2-hydroxy-3-methoxybenzaldehyde.html

$$$$

csChFnd80/04122411302D

 33 37  0  0  0  0  0  0  0  0999 V2000
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  1  3  3  0  0  0  0
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 11 12  1  0  0  0  0
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 12 17  2  0  0  0  0
 19 20  1  0  0  0  0
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 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
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 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> (133)
6561

>  <Formula> (133)
C25H23N5O2S

>  <MolWeight> (133)
457.54742

>  <Cat> (133)
S8867

>  <Name> (133)
Bentamapimod (AS602801)

>  <Synonyms> (133)
N/A

>  <Target> (133)
JNK

>  <Form> (133)
free base

>  <CAS> (133)
848344-36-5

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

$$$$

csChFnd80/04122411302D

 20 21  0  0  0  0  0  0  0  0999 V2000
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   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  2  0  0  0  0
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M  END
>  <Mol_ID> (134)
6586

>  <Formula> (134)
C14H12N2O4

>  <MolWeight> (134)
272.25608

>  <Cat> (134)
S6568

>  <Name> (134)
ML346

>  <Synonyms> (134)
N/A

>  <Target> (134)
HSP (HSP90)

>  <Form> (134)
Free Base

>  <CAS> (134)
100872-83-1

>  <URL> (134)
http://www.selleck.cn/products/ml346.html

$$$$

csChFnd80/04122411302D

 25 29  0  0  0  0  0  0  0  0999 V2000
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>  <Synonyms> (135)
N/A

>  <Target> (135)
IRE1

>  <Form> (135)
Free Base

>  <CAS> (135)
1216665-49-4

>  <URL> (135)
http://www.selleck.cn/products/apy29.html

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C15H9N3O

>  <MolWeight> (136)
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S6711

>  <Name> (136)
IQ-1S

>  <Synonyms> (136)
N/A

>  <Target> (136)
JNK

>  <Form> (136)
Free Base

>  <CAS> (136)
23146-22-7

>  <URL> (136)
http://www.selleck.cn/products/iq-1s.html

$$$$

csChFnd80/04122411302D

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   11.3632    3.1196    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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  1 27  1  0  0  0  0
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  3 12  1  0  0  0  0
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>  <Mol_ID> (137)
6632

>  <Formula> (137)
C24H21Cl2N3OS3

>  <MolWeight> (137)
534.54404

>  <Cat> (137)
S6721

>  <Name> (137)
JG98

>  <Synonyms> (137)
N/A

>  <Target> (137)
Apoptosis related,HSP (HSP90)

>  <Form> (137)
Free Base

>  <CAS> (137)
1456551-16-8

>  <URL> (137)
http://www.selleck.cn/products/jg98.html

$$$$

csChFnd80/04122411302D

 30 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (138)
6640

>  <Formula> (138)
C22H25ClN6O

>  <MolWeight> (138)
424.9265

>  <Cat> (138)
S6730

>  <Name> (138)
CC-401 Hydrochloride

>  <Synonyms> (138)
N/A

>  <Target> (138)
JNK

>  <Form> (138)
Hydrochloride

>  <CAS> (138)
1438391-30-0

>  <URL> (138)
http://www.selleck.cn/products/cc-401-hydrochloride.html

$$$$

csChFnd80/04122411302D

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  4  5  1  0  0  0  0
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  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
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>  <Mol_ID> (139)
6647

>  <Formula> (139)
C17H15N5O2

>  <MolWeight> (139)
321.3333

>  <Cat> (139)
S6740

>  <Name> (139)
DB07268

>  <Synonyms> (139)
N/A

>  <Target> (139)
Chk,JNK

>  <Form> (139)
Free Base

>  <CAS> (139)
929007-72-7

>  <URL> (139)
http://www.selleck.cn/products/db07268.html

$$$$

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    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
    7.9715    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8994    8.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2309    8.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6635    9.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8994    6.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    8.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6635    4.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0329   10.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6736   10.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0329    4.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746    8.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4746    6.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4656    3.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544   11.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8196   11.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5288    2.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1594    2.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870   12.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3391    5.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   13.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9614    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641   13.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967   14.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  2  0  0  0  0
  5 22  1  0  0  0  0
  6 25  2  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  7 34  1  0  0  0  0
  8 33  2  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 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> (140)
6662

>  <Formula> (140)
C25H26N8O

>  <MolWeight> (140)
454.52694

>  <Cat> (140)
S7716

>  <Name> (140)
Pimitespib (TAS-116)

>  <Synonyms> (140)
N/A

>  <Target> (140)
HSP (HSP90)

>  <Form> (140)
Free Base

>  <CAS> (140)
1260533-36-5

>  <URL> (140)
http://www.selleck.cn/products/tas-116.html

$$$$

csChFnd80/04122411302D

 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
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    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
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 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> (141)
6901

>  <Formula> (141)
C20H20N2O2

>  <MolWeight> (141)
320.385

>  <Cat> (141)
S6815

>  <Name> (141)
CDN1163

>  <Synonyms> (141)
N/A

>  <Target> (141)
ATPase

>  <Form> (141)
Free Base

>  <CAS> (141)
892711-75-0

>  <URL> (141)
http://www.selleckchem.com/products/cdn1163.html

$$$$

csChFnd80/04122411302D

 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
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   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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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  8  1  0  0  0  0
 11 12  1  0  0  0  0
  5 11  1  0  0  0  0
 13 14  1  0  0  0  0
  2 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 22 23  1  0  0  0  0
 21 22  1  0  0  0  0
 19 21  1  0  0  0  0
 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> (142)
6915

>  <Formula> (142)
C18H20N4O4

>  <MolWeight> (142)
356.3758

>  <Cat> (142)
S7794

>  <Name> (142)
JNK Inhibitor VIII

>  <Synonyms> (142)
TCS?JNK?6o

>  <Target> (142)
JNK

>  <Form> (142)
Free Base

>  <CAS> (142)
894804-07-0

>  <URL> (142)
http://www.selleckchem.com/products/jnk-inhibitor-viii.html

$$$$

csChFnd80/04122411302D

 31 35  0  0  0  0  0  0  0  0999 V2000
    7.3071    3.4810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2914    4.8714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0997    2.7649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6399    3.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3227    2.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6243    5.2999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0840    5.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3449    6.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872    3.4810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0997    1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4500    4.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8872    4.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    2.7649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.6052    6.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3734    7.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1801    8.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4566    0.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3542    9.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335    1.3693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9084   10.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1473    4.1135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277    2.1168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319    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  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  1  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  6  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  1  0  0  0
 15 18  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 31  1  1  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  1  0  0  0
M  END
>  <Mol_ID> (143)
6916

>  <Formula> (143)
C24H34O4

>  <MolWeight> (143)
386.52436

>  <Cat> (143)
S7821

>  <Name> (143)
Bufalin

>  <Synonyms> (143)
BF

>  <Target> (143)
ATPase,Others

>  <Form> (143)
Free Base

>  <CAS> (143)
465-21-4

>  <URL> (143)
http://www.selleckchem.com/products/bufalin.html

$$$$

csChFnd80/04122411302D

 26 28  0  0  0  0  0  0  0  0999 V2000
   13.3368    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    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
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 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> (144)
6921

>  <Formula> (144)
C18H19NO7

>  <MolWeight> (144)
361.34596

>  <Cat> (144)
S8875

>  <Name> (144)
MKC8866

>  <Synonyms> (144)
IRE1-IN-8866

>  <Target> (144)
IRE1

>  <Form> (144)
Free Base

>  <CAS> (144)
1338934-59-0

>  <URL> (144)
http://www.selleckchem.com/products/mkc8866.html

$$$$

csChFnd80/04122411302D

 21 23  0  0  0  0  0  0  0  0999 V2000
    5.0161    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2284    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8036    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4409    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8036    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  2 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (145)
6960

>  <Formula> (145)
C16H18N2O2S

>  <MolWeight> (145)
302.39132

>  <Cat> (145)
S0279

>  <Name> (145)
Dimethylenastron

>  <Synonyms> (145)
Eg5 Inhibitor III

>  <Target> (145)
HSP (HSP90),Kinesin

>  <Form> (145)
free base

>  <CAS> (145)
863774-58-7

>  <URL> (145)
http://www.selleckchem.com/products/dimethylenastron.html

$$$$

csChFnd80/04122411302D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.0535    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4535    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0535    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817   10.0835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450    7.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817    8.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8411    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8411    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0403   10.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5740    7.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226   13.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911   12.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9435    7.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0898    9.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 19  1  0  0  0  0
  2 28  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (146)
6962

>  <Formula> (146)
C21H19N3O2S2

>  <MolWeight> (146)
409.52446

>  <Cat> (146)
S0294

>  <Name> (146)
HSF1A

>  <Synonyms> (146)
N/A

>  <Target> (146)
HSP (HSP90)

>  <Form> (146)
free base

>  <CAS> (146)
1196723-93-9

>  <URL> (146)
http://www.selleckchem.com/products/hsf1a.html

$$$$

csChFnd80/04122411302D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.1573    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6657   12.0751    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.4506   11.9630    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6549    9.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5200    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7324    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    9.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2189    8.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2301    9.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1573    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1573    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3697    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 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
 14 17  2  0  0  0  0
 15 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (147)
6986

>  <Formula> (147)
C19H11ClN3NaO2

>  <MolWeight> (147)
371.75231

>  <Cat> (147)
S0707

>  <Name> (147)
Silmitasertib (CX-4945)?sodium salt

>  <Synonyms> (147)
CX-4945 sodium salt

>  <Target> (147)
Casein Kinase

>  <Form> (147)
sodium

>  <CAS> (147)
1309357-15-0

>  <URL> (147)
http://www.selleckchem.com/products/silmitasertib-sodium-salt.html

$$$$

csChFnd80/04122411302D

 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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8413    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 16 18  2  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
 22 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 22  1  0  0  0  0
 25 33  1  0  0  0  0
 24 34  1  0  0  0  0
 30 35  1  0  0  0  0
 29 36  1  0  0  0  0
M  END
>  <Mol_ID> (148)
7107

>  <Formula> (148)
C28H23Cl5N2O2

>  <MolWeight> (148)
596.75942

>  <Cat> (148)
S6851

>  <Name> (148)
RA-190

>  <Synonyms> (148)
N/A

>  <Target> (148)
Autophagy,p53,Proteasome

>  <Form> (148)
free base

>  <CAS> (148)
1617495-03-0

>  <URL> (148)
http://www.selleckchem.com/products/ra-190.html

$$$$

csChFnd80/04122411302D

 31 36  0  0  0  0  0  0  0  0999 V2000
    9.7368    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9454    4.1922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714    0.4168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8870    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0780    2.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0147    3.2708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9492    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5244    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9050    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4725    6.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5356    5.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    1.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7990    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3148    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    2.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5866    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0996    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3742    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0996    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5244    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  2  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 20  2  0  0  0  0
  4 18  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7 24  1  0  0  0  0
  7 30  1  0  0  0  0
  8 29  2  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 21 25  2  0  0  0  0
 21 27  1  0  0  0  0
 22 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 27 31  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (149)
7269

>  <Formula> (149)
C23H21N7O

>  <MolWeight> (149)
411.45914

>  <Cat> (149)
S0067

>  <Name> (149)
GS-444217

>  <Synonyms> (149)
ASK1-IN-1

>  <Target> (149)
ASK

>  <Form> (149)
Free Base

>  <CAS> (149)
1262041-49-5

>  <URL> (149)
https://www.selleckchem.com/products/gs-444217.html

$$$$

csChFnd80/04122411302D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.7497    4.9357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    8.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0668    2.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    4.8498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    6.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1669    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3793    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3793    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7668    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3 16  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (150)
7302

>  <Formula> (150)
C16H19N3O2S

>  <MolWeight> (150)
317.40596

>  <Cat> (150)
S0321

>  <Name> (150)
LOC14

>  <Synonyms> (150)
N/A

>  <Target> (150)
PDI

>  <Form> (150)
Free Base

>  <CAS> (150)
877963-94-5

>  <URL> (150)
https://www.selleckchem.com/products/loc14.html

$$$$

csChFnd80/04122411302D

 26 30  0  0  0  0  0  0  0  0999 V2000
    8.0935    5.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9408    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6068    7.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7285    1.2462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442    4.0460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7220    5.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2671    1.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0903    2.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527    3.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2797    3.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8299    0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5336    2.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    1.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5279    3.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1272    1.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644    1.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5358    6.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9072    6.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4861    8.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8773    8.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1583    6.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3 22  2  0  0  0  0
  4  8  2  0  0  0  0
  4 14  1  0  0  0  0
  5 10  2  0  0  0  0
  5 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (151)
7332

>  <Formula> (151)
C20H11N3O3

>  <MolWeight> (151)
341.31964

>  <Cat> (151)
S0781

>  <Name> (151)
IQ 3

>  <Synonyms> (151)
N/A

>  <Target> (151)
Interleukins,JNK,NF-¦ÊB,TNF-alpha

>  <Form> (151)
Free Base

>  <CAS> (151)
312538-03-7

>  <URL> (151)
https://www.selleckchem.com/products/iq-3.html

$$$$

csChFnd80/04122411302D

 38 39  0  0  0  0  0  0  0  0999 V2000
    5.2267    2.2209    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   20.6005    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   14.5175    3.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8942    3.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757    1.7946    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8425    5.2902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   24.1863    3.9389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    3.1918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3632    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    5.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1623    1.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    5.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9854    3.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    3.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    5.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7549    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    3.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7900    3.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    5.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9854    1.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    3.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9351    1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    5.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1623    3.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    3.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7261    3.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6852    3.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7261    1.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6852    5.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9385    3.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    3.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3123    3.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1020    3.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3997    3.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1863    5.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    1.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 27  1  0  0  0  0
  3 33  1  0  0  0  0
  4 28  1  0  0  0  0
  4 34  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  2  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  2  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 14  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 23  2  0  0  0  0
 11 25  1  0  0  0  0
 12 24  2  0  0  0  0
 12 26  1  0  0  0  0
 13 19  2  0  0  0  0
 13 21  1  0  0  0  0
 14 20  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  2  0  0  0  0
 26 32  2  0  0  0  0
 27 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  2  0  0  0  0
 28 32  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (152)
7366

>  <Formula> (152)
C30H36Br2N4O2

>  <MolWeight> (152)
644.44044

>  <Cat> (152)
S2942

>  <Name> (152)
EB-3D

>  <Synonyms> (152)
N/A

>  <Target> (152)
AMPK,Apoptosis related,Choline kinase

>  <Form> (152)
Free Base

>  <CAS> (152)
1839150-63-8

>  <URL> (152)
https://www.selleckchem.com/products/eb-3d.html

$$$$

csChFnd80/04122411302D

 21 20  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.0186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4183    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851    2.1073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    5.0491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    7.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2017    1.4049    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    7.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    6.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571    3.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  2  0  0  0  0
 12  7  1  6  0  0  0
  7 17  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  2  0  0  0  0
 10 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (153)
7431

>  <Formula> (153)
C10H17N5O6

>  <MolWeight> (153)
303.27188

>  <Cat> (153)
S3266

>  <Name> (153)
L-Anserine nitrate salt

>  <Synonyms> (153)
N/A

>  <Target> (153)
Others

>  <Form> (153)
Nitrate salt

>  <CAS> (153)
10030-52-1

>  <URL> (153)
https://www.selleckchem.com/products/l-anserine-nitrate-salt.html

$$$$

csChFnd80/04122411302D

 44 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.5190    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6191    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8315    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4067    1.7725    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7192    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    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
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  1  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 23  1  0  0  0  0
 18 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 18  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 44  1  0  0  0  0
M  END
>  <Mol_ID> (154)
7537

>  <Formula> (154)
C29H36F3N3O8S

>  <MolWeight> (154)
643.6716496

>  <Cat> (154)
S9698

>  <Name> (154)
Ezatiostat

>  <Synonyms> (154)
TER199, TLK199, Telintra

>  <Target> (154)
Apoptosis related,ERK,JNK,Transferase

>  <Form> (154)
Free Base

>  <CAS> (154)
168682-53-9

>  <URL> (154)
https://www.selleckchem.com/products/ezatiostat.html

$$$$

csChFnd80/04122411302D

 30 32  0  0  0  0  0  0  0  0999 V2000
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    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
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 12  1  0  0  0  0
 15 18  1  0  0  0  0
  8 11  1  0  0  0  0
  1 10  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 23 24  1  0  0  0  0
 27 30  1  0  0  0  0
 20 23  1  0  0  0  0
  4 22  1  0  0  0  0
M  END
>  <Mol_ID> (155)
7626

>  <Formula> (155)
C22H24Cl2N2O4

>  <MolWeight> (155)
451.34296

>  <Cat> (155)
S0706

>  <Name> (155)
ISRIB

>  <Synonyms> (155)
N/A

>  <Target> (155)
eIF

>  <Form> (155)
Free Base

>  <CAS> (155)
548470-11-7

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

$$$$

csChFnd80/04122411302D

 19 22  0  0  0  0  0  0  0  0999 V2000
    6.8894    4.1699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2815    4.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8533    3.0408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8146    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8172    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6060    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3897    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616    0.2628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0575    2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367    1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    1.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    3.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2887    5.2761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6806    5.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524    4.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    3.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  2  0  0  0  0
  4  6  2  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  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
 15 19  1  0  0  0  0
 14 18  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (156)
7639

>  <Formula> (156)
C13H8N4OS

>  <MolWeight> (156)
268.29382

>  <Cat> (156)
S9668

>  <Name> (156)
PKR-IN-C16

>  <Synonyms> (156)
imoxin, C16, Imidazolo-oxindole PKR inhibitor C16

>  <Target> (156)
Apoptosis related,eIF,Interleukins,PKR

>  <Form> (156)
Free Base

>  <CAS> (156)
608512-97-6

>  <URL> (156)
http://www.selleckchem.com/products/pkr-in-c16.html

$$$$

csChFnd80/04122411302D

 34 35  0  0  0  0  0  0  0  0999 V2000
    1.2108    5.6098    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   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
    7.2859    3.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8483    7.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6224    7.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    4.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    4.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    3.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392    2.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (157)
7679

>  <Formula> (157)
C20H23BCl2N2O9

>  <MolWeight> (157)
517.12162

>  <Cat> (157)
S4432

>  <Name> (157)
Ixazomib Citrate (MLN9708)

>  <Synonyms> (157)
Ninlaro

>  <Target> (157)
Proteasome

>  <Form> (157)
Free Base

>  <CAS> (157)
1239908-20-3

>  <URL> (157)
http://www.selleckchem.com/products/ixazomib-citrate.html

$$$$

csChFnd80/04122411302D

 12 12  0  0  0  0  0  0  0  0999 V2000
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   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
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    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    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
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (158)
7745

>  <Formula> (158)
C10H12O2

>  <MolWeight> (158)
164.20108

>  <Cat> (158)
S3592

>  <Name> (158)
4-Phenylbutyric acid (4-PBA)

>  <Synonyms> (158)
Benzenebutyric acid

>  <Target> (158)
Autophagy,HDAC

>  <Form> (158)
Free Base

>  <CAS> (158)
1821-12-1

>  <URL> (158)
http://www.selleckchem.com/products/4-phenylbutyric-acid-4-pba-.html

$$$$

csChFnd80/04122411302D

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.2744    4.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4869    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1241    2.1001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  4  5  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (159)
7790

>  <Formula> (159)
C13H9ClFN3O3

>  <MolWeight> (159)
309.6802632

>  <Cat> (159)
S9806

>  <Name> (159)
DTHIB

>  <Synonyms> (159)
N/A

>  <Target> (159)
HSP (HSP90)

>  <Form> (159)
Free Base

>  <CAS> (159)
897326-30-6

>  <URL> (159)
http://www.selleckchem.com/products/dthib.html

$$$$

csChFnd80/04122411302D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.7324    9.9049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    1.2685    5.6563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    5.7049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9449    6.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1573    4.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7324    5.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698    3.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449    7.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    3.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0071    5.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8343    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2196    6.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 21  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3 19  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  1  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 28  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  2  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 25  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (160)
7908

>  <Formula> (160)
C21H19ClN2O4

>  <MolWeight> (160)
398.83956

>  <Cat> (160)
S6193

>  <Name> (160)
YUM70

>  <Synonyms> (160)
N/A

>  <Target> (160)
HSP (HSP90)

>  <Form> (160)
Free Base

>  <CAS> (160)
423145-35-1

>  <URL> (160)
http://www.selleckchem.com/products/yum70.html

$$$$

csChFnd80/04122411302D

 14 14  0  0  0  0  0  0  0  0999 V2000
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    1.2125    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  2  0  0  0  0
  5 14  3  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (161)
8006

>  <Formula> (161)
C9H7NO3S

>  <MolWeight> (161)
209.22178

>  <Cat> (161)
E0362

>  <Name> (161)
BiP Inducer X (BIX)

>  <Synonyms> (161)
N/A

>  <Target> (161)
HSP (HSP90)

>  <Form> (161)
Free Base

>  <CAS> (161)
101714-41-4

>  <URL> (161)
http://www.selleckchem.com/products/bip-inducer-x-bix.html

$$$$

csChFnd80/04122411302D

 39 43  0  0  0  0  0  0  0  0999 V2000
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   10.8825    4.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7055    3.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0977    3.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9207    2.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3129    2.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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324759-76-4

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http://www.selleckchem.com/products/cct020312.html

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2323027-38-7

>  <URL> (163)
http://www.selleckchem.com/products/ceapin-a7.html

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302901-13-9

>  <URL> (164)
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>  <CAS> (165)
1185329-96-7

>  <URL> (165)
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>  <URL> (166)
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (167)
8220

>  <Formula> (167)
C9H8N2O

>  <MolWeight> (167)
160.17262

>  <Cat> (167)
S0388

>  <Name> (167)
SD169

>  <Synonyms> (167)
5-Carbamoylindole

>  <Target> (167)
p38 MAPK

>  <Form> (167)
free base

>  <CAS> (167)
1670-87-7

>  <URL> (167)
http://www.selleckchem.com/products/sd169.html

$$$$

csChFnd80/04122411302D

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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
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  1  9  1  0  0  0  0
 12 13  1  0  0  0  0
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>  <Mol_ID> (168)
8399

>  <Formula> (168)
C16H17NO2

>  <MolWeight> (168)
255.31168

>  <Cat> (168)
E0745

>  <Name> (168)
AA147

>  <Target> (168)
Others

>  <Form> (168)
free base

>  <CAS> (168)
393121-74-9

>  <URL> (168)
http://www.selleckchem.com/products/aa147.html

$$$$

csChFnd80/04122411302D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (169)
8471

>  <Formula> (169)
C15H13ClN4O2

>  <MolWeight> (169)
316.74232

>  <Cat> (169)
E1080

>  <Name> (169)
HG106

>  <Target> (169)
Others

>  <Form> (169)
free base

>  <CAS> (169)
928712-10-1

>  <URL> (169)
http://www.selleckchem.com/products/hg106.html

$$$$

csChFnd80/04122411302D

 37 41  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  6  0  0  0
 13  3  1  1  0  0  0
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>  <Mol_ID> (170)
8670

>  <Formula> (170)
C29H31NO7

>  <MolWeight> (170)
505.55894

>  <Cat> (170)
S7428

>  <Name> (170)
Rocaglamide

>  <Synonyms> (170)
Roc-A

>  <Target> (170)
eIF,HSP (HSP90),NF-¦ÊB

>  <Form> (170)
free base

>  <CAS> (170)
84573-16-0

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

$$$$

csChFnd80/04122411302D

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M  END
>  <Mol_ID> (171)
8697

>  <Formula> (171)
C13H8Cl2N4OS

>  <MolWeight> (171)
339.19982

>  <Cat> (171)
S0006

>  <Name> (171)
BTdCPU

>  <Synonyms> (171)
N/A

>  <Target> (171)
PERK

>  <Form> (171)
Free base

>  <CAS> (171)
1257423-87-2

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

$$$$

csChFnd80/04122411302D

 34 37  0  0  0  0  0  0  0  0999 V2000
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   16.1844    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
 24  1  1  6  0  0  0
 26  2  1  1  0  0  0
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 27  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  5  8  2  0  0  0  0
 28  9  1  1  0  0  0
 10 11  1  0  0  0  0
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 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (172)
8720

>  <Formula> (172)
C19H20F3N5O5S2

>  <MolWeight> (172)
519.5178096

>  <Cat> (172)
S8341

>  <Name> (172)
TAK-243 (MLN7243)

>  <Synonyms> (172)
N/A

>  <Target> (172)
Apoptosis related,E1 Activating,NF-¦ÊB

>  <Form> (172)
Free base

>  <CAS> (172)
1450833-55-2

>  <URL> (172)
http://www.selleckchem.com/products/tak-243-mln243.html

$$$$

csChFnd80/04122411302D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    7.7000    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6123    4.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6123    2.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    4.8496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6123    5.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6123    6.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    7.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0373    9.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4  7  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
  4 10  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 20 25  2  0  0  0  0
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 19 20  1  0  0  0  0
  1 19  1  0  0  0  0
 28 29  1  0  0  0  0
  9 28  1  0  0  0  0
M  END
>  <Mol_ID> (173)
8789

>  <Formula> (173)
C23H28ClNO4

>  <MolWeight> (173)
417.92572

>  <Cat> (173)
S2846

>  <Name> (173)
ML359

>  <Synonyms> (173)
N/A

>  <Target> (173)
PDI

>  <Form> (173)
Free base

>  <CAS> (173)
1069858-99-6

>  <URL> (173)
http://www.selleckchem.com/products/ml359.html

$$$$

csChFnd80/04122411302D

 42 47  0  0  0  0  0  0  0  0999 V2000
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  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (174)
8985

>  <Formula> (174)
C32H32FN5O4

>  <MolWeight> (174)
569.6259832

>  <Cat> (174)
E1208

>  <Name> (174)
NPX800

>  <Target> (174)
HSP (HSP90)

>  <Form> (174)
Free base

>  <CAS> (174)
1693734-80-3

>  <URL> (174)
http://www.selleckchem.com/products/npx800.html

$$$$

csChFnd80/04122411302D

 42 47  0  0  0  0  0  0  0  0999 V2000
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 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (175)
9009

>  <Formula> (175)
C31H29ClN6O3S

>  <MolWeight> (175)
601.11836

>  <Cat> (175)
E2652

>  <Name> (175)
Kira8

>  <Synonyms> (175)
Ire-1 inhibitor,AMG-18

>  <Target> (175)
IRE1

>  <Form> (175)
Free base

>  <CAS> (175)
1630086-20-2

>  <URL> (175)
http://www.selleckchem.com/products/kira8.html

$$$$
3,4-Dihydroxybenzaldehyde 2-(4,6-diphenyl-2-pyrimidinyl)-2-methylhydrazone
csChFnd80/04122411302D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.7000    8.0020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    8.0020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300   12.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    9.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    6.6684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    5.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200   10.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    8.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600   10.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    8.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300    9.3358    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 11  1  0  0  0  0
  2  4  2  0  0  0  0
  4 25  1  0  0  0  0
  5 28  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (176)
9737

>  <Formula> (176)
C24H20N4O2

>  <MolWeight> (176)
396.4412

>  <Cat> (176)
S6952

>  <Name> (176)
MK-28

>  <Target> (176)
PERK

>  <Form> (176)
Free base

>  <CAS> (176)
864388-65-8

>  <URL> (176)
https://www.selleckchem.com/products/mk-28.html

$$$$
Î±-[2-[[2-(3-Pyridinyl)ethyl]amino]-4-pyrimidinyl]-2-benzothiazoleacetonitrile
csChFnd80/04122411302D

 27 30  0  0  0  0  0  0  0  0999 V2000
    6.0811    3.0801    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0811    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4159    3.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7497    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0834    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7474    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5865    5.3816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406    3.2236    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    5.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    7.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    4.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    7.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4149    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7486    3.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4149    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0823    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7486    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0823    5.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4171    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7507    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4171    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0846    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7507    6.1601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0846    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  3  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 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
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (177)
9866

>  <Formula> (177)
C20H16N6S

>  <MolWeight> (177)
372.44624

>  <Cat> (177)
E1656

>  <Name> (177)
AS601245

>  <Target> (177)
JNK

>  <Form> (177)
Free base

>  <CAS> (177)
345987-15-7

>  <URL> (177)
https://www.selleckchem.com/products/as601245.html

$$$$
2-Methyldibenz[cd,g]indazol-6(2H)-one
csChFnd80/04122411302D

 18 21  0  0  0  0  0  0  0  0999 V2000
    6.1503    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    2.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635    4.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8436    1.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377    2.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4175    3.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408    5.0970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3949    1.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703    0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    4.3811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    1.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    5.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    0.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7276    2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7276    5.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4976    3.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (178)
9919

>  <Formula> (178)
C15H10N2O

>  <MolWeight> (178)
234.2527

>  <Cat> (178)
E1391

>  <Name> (178)
SP 600125, negative control

>  <Synonyms> (178)
JNK inhibitor II, negative control

>  <Target> (178)
JNK

>  <Form> (178)
free base

>  <CAS> (178)
54642-23-8

>  <URL> (178)
https://www.selleckchem.com/products/sp-600125.html

$$$$
Eeyarestatin I
csChFnd80/04122411302D

 43 46  0  0  0  0  0  0  0  0999 V2000
    5.3900    7.1044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    8.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    5.7707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    8.4382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    9.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5457    5.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5015    9.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4616    9.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5457    8.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9526    8.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1985    9.0585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1135    6.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6054    8.4320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8513    9.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2581    8.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5040    9.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.7729    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.6311   14.9187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8611   16.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1711   14.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8353    5.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    7.1044    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2998    6.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8353    8.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2998    7.8744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3594    4.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3898    3.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    4.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9139    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3771    2.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4075    1.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    9.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    9.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800   11.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   12.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700   12.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3430   11.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4876   12.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0094   11.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8611   13.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3296   13.4239    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 23  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  4 33  1  0  0  0  0
  6 24  2  0  0  0  0
  7 25  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  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  2  3  0  0  0
 14 15  1  0  0  0  0
 15 16  2  3  0  0  0
 16 39  1  0  0  0  0
 17 32  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 27  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 43  2  0  0  0  0
M  CFW  14 B_NG_STER 3
M  CFW  16 B_NG_STER 3
M  END
>  <Mol_ID> (179)
9920

>  <Formula> (179)
C27H25Cl2N7O7

>  <MolWeight> (179)
630.4361

>  <Cat> (179)
E1389

>  <Name> (179)
Eeyarestatin I

>  <Target> (179)
Others

>  <Form> (179)
free base

>  <CAS> (179)
412960-54-4

>  <URL> (179)
https://www.selleckchem.com/products/eeyarestatin-i.html

$$$$
