untitled.cdx
csChFnd80/08022310232D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.0404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 24 26  1  0  0  0  0
 21 27  1  0  0  0  0
  7 28  1  0  0  0  0
M  END
>  <Mol_ID> (1)
2

>  <Formula> (1)
C21H18FN5O

>  <MolWeight> (1)
375.3989232

>  <Cat> (1)
S1003

>  <Name> (1)
Linifanib (ABT-869)

>  <Synonyms> (1)
AL39324,RG3635

>  <Target> (1)
Apoptosis related,Autophagy,CSF-1R,FLT3,PDGFR,VEGFR

>  <Form> (1)
free base

>  <CAS> (1)
796967-16-3

>  <URL> (1)
http://selleckchem.com/products/ABT-869.html

$$$$
untitled.cdx
csChFnd80/08022310232D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.4927    3.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4927    5.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3927    4.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4878    1.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5854    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7548    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7916    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9046    5.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8642    4.7671    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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (2)
4

>  <Formula> (2)
C22H18N4OS

>  <MolWeight> (2)
386.46952

>  <Cat> (2)
S1005

>  <Name> (2)
Axitinib (AG 013736)

>  <Synonyms> (2)
AG 013736

>  <Target> (2)
c-Kit,PDGFR,VEGFR

>  <Form> (2)
free base

>  <CAS> (2)
319460-85-0

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

$$$$
untitled.cdx
csChFnd80/08022310232D

 40 44  0  0  0  0  0  0  0  0999 V2000
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    8.2039    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
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  8 40  2  0  0  0  0
M  END
>  <Mol_ID> (3)
7

>  <Formula> (3)
C31H33N5O4

>  <MolWeight> (3)
539.62482

>  <Cat> (3)
S1010

>  <Name> (3)
Nintedanib (BIBF 1120)

>  <Synonyms> (3)
Intedanib, Vargatef, Ofev

>  <Target> (3)
FGFR,PDGFR,Src,VEGFR

>  <Form> (3)
free base

>  <CAS> (3)
656247-17-5

>  <URL> (3)
http://selleckchem.com/products/BIBF1120.html

$$$$
untitled.cdx
csChFnd80/08022310232D

 33 37  0  0  0  0  0  0  0  0999 V2000
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 33 29  1  0  0  0  0
M  END
>  <Mol_ID> (4)
10

>  <Formula> (4)
C25H27FN4O3

>  <MolWeight> (4)
450.5052832

>  <Cat> (4)
S1017

>  <Name> (4)
Cediranib (AZD2171)

>  <Synonyms> (4)
NSC-732208

>  <Target> (4)
Autophagy,c-Kit,PDGFR,VEGFR

>  <Form> (4)
free base

>  <CAS> (4)
288383-20-0

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

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (5)
13

>  <Formula> (5)
C53H84NO14P

>  <MolWeight> (5)
990.206121

>  <Cat> (5)
S1022

>  <Name> (5)
Ridaforolimus (Deforolimus, MK-8669)

>  <Synonyms> (5)
AP23573

>  <Target> (5)
FKBP,mTOR

>  <Form> (5)
free base

>  <CAS> (5)
572924-54-0

>  <URL> (5)
http://selleckchem.com/products/Deforolimus.html

$$$$

csChFnd80/08022310232D

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M  END
>  <Mol_ID> (6)
14

>  <Formula> (6)
C21H21FN6O

>  <MolWeight> (6)
392.4294432

>  <Cat> (6)
S1018

>  <Name> (6)
Dovitinib (TKI-258)

>  <Synonyms> (6)
CHIR-258

>  <Target> (6)
c-Kit,FGFR,FLT3,PDGFR,VEGFR

>  <Form> (6)
Citrate

>  <CAS> (6)
405169-16-6

>  <URL> (6)
http://selleckchem.com/products/CHIR-258.html

$$$$
untitled.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (7)
18

>  <Formula> (7)
C13H13N3O3

>  <MolWeight> (7)
259.26062

>  <Cat> (7)
S1029

>  <Name> (7)
Lenalidomide (CC-5013)

>  <Synonyms> (7)
CC-5013

>  <Target> (7)
Apoptosis related,Caspase,E3 Ligase ,E3 ligase Ligand,TNF-alpha,VEGFR

>  <Form> (7)
free base

>  <CAS> (7)
191732-72-6

>  <URL> (7)
https://www.selleckchem.com/products/lenalidomide-s1029.html

$$$$
Motesanib Diphosphate(AMG-706).cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (8)
20

>  <Formula> (8)
C22H29N5O9P2

>  <MolWeight> (8)
569.441282

>  <Cat> (8)
S1032

>  <Name> (8)
Motesanib Diphosphate (AMG-706)

>  <Synonyms> (8)
N/A

>  <Target> (8)
c-Kit,PDGFR,VEGFR

>  <Form> (8)
Diphosphate

>  <CAS> (8)
857876-30-3

>  <URL> (8)
http://selleckchem.com/products/Motesanib-Diphosphate.html

$$$$
untitled.cdx
csChFnd80/08022310232D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (9)
22

>  <Formula> (9)
C21H24ClN7O2S

>  <MolWeight> (9)
473.97896

>  <Cat> (9)
S1035

>  <Name> (9)
Pazopanib HCl (GW786034 HCl)

>  <Synonyms> (9)
GW786034 HCl

>  <Target> (9)
Autophagy,c-Kit,CSF-1R,FGFR,PDGFR,VEGFR

>  <Form> (9)
Hydrochloride

>  <CAS> (9)
635702-64-6

>  <URL> (9)
http://selleckchem.com/products/Pazopanib-Hydrochloride.html

$$$$
1.cdx
csChFnd80/08022310232D

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  1  2  2  0  0  0  0
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  6  1  1  0  0  0  0
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  1  8  1  0  0  0  0
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  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
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 26  7  1  0  0  0  0
M  END
>  <Mol_ID> (10)
26

>  <Formula> (10)
C19H16N4O3

>  <MolWeight> (10)
348.35534

>  <Cat> (10)
S1038

>  <Name> (10)
PI-103

>  <Synonyms> (10)
N/A

>  <Target> (10)
Apoptosis related,Autophagy,DNA-PK,mTOR,PI3K

>  <Form> (10)
free base

>  <CAS> (10)
371935-74-9

>  <URL> (10)
http://selleckchem.com/products/PI-103.html

$$$$
RAPAMYCIN.cdx
csChFnd80/08022310232D

 65 68  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (11)
27

>  <Formula> (11)
C51H79NO13

>  <MolWeight> (11)
914.17186

>  <Cat> (11)
S1039

>  <Name> (11)
Rapamycin (AY-22989)

>  <Synonyms> (11)
Rapamune, Sirolimus, NSC-2260804,AY-22989

>  <Target> (11)
Antineoplastic and Immunosuppressive Antibiotics,Autophagy,mTOR

>  <Form> (11)
free base

>  <CAS> (11)
53123-88-9

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

$$$$

csChFnd80/08022310232D

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 33 34  2  0  0  0  0
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M  END
>  <Mol_ID> (12)
28

>  <Formula> (12)
C28H24ClF3N4O6S

>  <MolWeight> (12)
637.0265696

>  <Cat> (12)
S1040

>  <Name> (12)
Sorafenib (BAY 43-9006) tosylate

>  <Synonyms> (12)
BAY 43-9006 tosylate,NSC-724772 tosylate

>  <Target> (12)
Apoptosis related,Autophagy,c-Kit,Ferroptosis,FGFR,FLT3,PDGFR,Raf,VEGFR

>  <Form> (12)
Tosylate

>  <CAS> (12)
475207-59-1

>  <URL> (12)
http://selleckchem.com/products/Sorafenib-Tosylate.html

$$$$

csChFnd80/08022310232D

 38 39  0  0  0  0  0  0  0  0999 V2000
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    4.0124   -9.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2291   -7.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -7.8659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
 23 25  1  0  0  0  0
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 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
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M  END
>  <Mol_ID> (13)
30

>  <Formula> (13)
C26H33FN4O7

>  <MolWeight> (13)
532.5612232

>  <Cat> (13)
S1042

>  <Name> (13)
Sunitinib (SU11248) malate

>  <Synonyms> (13)
N/A

>  <Target> (13)
Apoptosis related,c-Kit,IRE1,Mitophagy,PDGFR,VEGFR

>  <Form> (13)
Malate

>  <CAS> (13)
341031-54-7

>  <URL> (13)
http://selleckchem.com/products/Sunitinib-Malate-(Sutent).html

$$$$
untitled.cdx
csChFnd80/08022310232D

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   13.9681    7.2270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5758    7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8641    5.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8641    7.1089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (14)
41

>  <Formula> (14)
C23H27N7O3S2

>  <MolWeight> (14)
513.63558

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S1065

>  <Name> (14)
Pictilisib (GDC-0941)

>  <Synonyms> (14)
RG7321

>  <Target> (14)
Apoptosis related,Autophagy,PI3K

>  <Form> (14)
free base

>  <CAS> (14)
957054-30-7

>  <URL> (14)
http://selleckchem.com/products/GDC-0941.html

$$$$
untitled.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (15)
42

>  <Formula> (15)
C22H16N4O3

>  <MolWeight> (15)
384.38744

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S1067

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SB431542

>  <Synonyms> (15)
N/A

>  <Target> (15)
TGF-beta/Smad

>  <Form> (15)
free base

>  <CAS> (15)
301836-41-9

>  <URL> (15)
http://selleckchem.com/products/SB-431542.html

$$$$
1.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (16)
44

>  <Formula> (16)
C19H21F2N7O2

>  <MolWeight> (16)
417.4125464

>  <Cat> (16)
S1072

>  <Name> (16)
ZSTK474

>  <Synonyms> (16)
N/A

>  <Target> (16)
PI3K

>  <Form> (16)
free base

>  <CAS> (16)
475110-96-4

>  <URL> (16)
http://selleckchem.com/products/ZSTK474.html

$$$$
SB203580.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (17)
46

>  <Formula> (17)
C21H16FN3OS

>  <MolWeight> (17)
377.4346432

>  <Cat> (17)
S1076

>  <Name> (17)
Adezmapimod (SB203580)

>  <Synonyms> (17)
RWJ 64809, PB 203580

>  <Target> (17)
Mitophagy,p38 MAPK

>  <Form> (17)
Free Base

>  <CAS> (17)
152121-47-6

>  <URL> (17)
http://selleckchem.com/products/SB-203580.html

$$$$
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>  <Mol_ID> (18)
47

>  <Formula> (18)
C20H14FN3O

>  <MolWeight> (18)
331.3430632

>  <Cat> (18)
S1077

>  <Name> (18)
SB202190 (FHPI)

>  <Synonyms> (18)
N/A

>  <Target> (18)
Apoptosis related,Autophagy,Ferroptosis,p38 MAPK

>  <Form> (18)
free base

>  <CAS> (18)
152121-30-7

>  <URL> (18)
http://selleckchem.com/products/SB-202190.html

$$$$

csChFnd80/08022310232D

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M  END
>  <Mol_ID> (19)
48

>  <Formula> (19)
C25H23Cl2N5O

>  <MolWeight> (19)
480.38902

>  <Cat> (19)
S1078

>  <Name> (19)
MK-2206 2HCl

>  <Synonyms> (19)
N/A

>  <Target> (19)
Akt,Apoptosis related,Autophagy

>  <Form> (19)
Dihydrochloride

>  <CAS> (19)
1032350-13-2

>  <URL> (19)
http://selleckchem.com/products/MK-2206.html

$$$$
untitled.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (20)
50

>  <Formula> (20)
C19H14Cl2N2O3S

>  <MolWeight> (20)
421.29706

>  <Cat> (20)
S1082

>  <Name> (20)
Vismodegib (GDC-0449)

>  <Synonyms> (20)
GDC-0449

>  <Target> (20)
Hedgehog/Smoothened

>  <Form> (20)
free base

>  <CAS> (20)
879085-55-9

>  <URL> (20)
http://selleckchem.com/products/GDC-0449.html

$$$$
Brivanib.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (21)
51

>  <Formula> (21)
C19H19FN4O3

>  <MolWeight> (21)
370.3775632

>  <Cat> (21)
S1084

>  <Name> (21)
Brivanib (BMS-540215)

>  <Synonyms> (21)
N/A

>  <Target> (21)
FGFR,VEGFR

>  <Form> (21)
free base

>  <CAS> (21)
649735-46-6

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

$$$$
NVP-ADW742.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (22)
54

>  <Formula> (22)
C28H31N5O

>  <MolWeight> (22)
453.57864

>  <Cat> (22)
S1088

>  <Name> (22)
NVP-ADW742

>  <Synonyms> (22)
GSK 552602A, ADW742

>  <Target> (22)
IGF-1R

>  <Form> (22)
Free Base

>  <CAS> (22)
475488-23-4

>  <URL> (22)
http://selleckchem.com/products/NVP-ADW742.html

$$$$
untitled.cdx
csChFnd80/08022310232D

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57

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C44H47F2N9O5S

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S1093

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GSK1904529A

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IGF-1R

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free base

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1089283-49-7

>  <URL> (23)
http://selleckchem.com/products/GSK1904529A.html

$$$$
untitled.cdx
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>  <Mol_ID> (24)
62

>  <Formula> (24)
C20H17Cl3N4

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>  <Cat> (24)
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Vatalanib (PTK787) 2HCl

>  <Synonyms> (24)
ZK 222584 (cpg-79787) 2HCl

>  <Target> (24)
VEGFR

>  <Form> (24)
Dihydrochloride

>  <CAS> (24)
212141-51-0

>  <URL> (24)
http://selleckchem.com/products/Vatalanib,Dihydrochloride-Salt.html

$$$$
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>  <Mol_ID> (25)
65

>  <Formula> (25)
C19H18N4O2

>  <MolWeight> (25)
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GDC-0879

>  <Synonyms> (25)
AR-00341677

>  <Target> (25)
Raf

>  <Form> (25)
free base

>  <CAS> (25)
905281-76-7

>  <URL> (25)
http://selleckchem.com/products/GDC-0879.html

$$$$
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M  END
>  <Mol_ID> (26)
66

>  <Formula> (26)
C19H17NO3

>  <MolWeight> (26)
307.34318

>  <Cat> (26)
S1105

>  <Name> (26)
LY294002

>  <Synonyms> (26)
SF 1101, NSC 697286

>  <Target> (26)
Apoptosis related,Autophagy,Casein Kinase,DNA-PK,PI3K

>  <Form> (26)
free base

>  <CAS> (26)
154447-36-6

>  <URL> (26)
http://selleckchem.com/products/LY294002.html

$$$$
LY315920.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (27)
71

>  <Formula> (27)
C21H20N2O5

>  <MolWeight> (27)
380.3939

>  <Cat> (27)
S1110

>  <Name> (27)
Varespladib (LY315920)

>  <Synonyms> (27)
N/A

>  <Target> (27)
Phospholipase (e.g. PLA)

>  <Form> (27)
free base

>  <CAS> (27)
172732-68-2

>  <URL> (27)
http://selleckchem.com/products/LY315920(Varespladib).html

$$$$
1.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (28)
72

>  <Formula> (28)
C34H34F2N4O6

>  <MolWeight> (28)
632.6537664

>  <Cat> (28)
S1111

>  <Name> (28)
Foretinib (GSK1363089)

>  <Synonyms> (28)
EXEL-2880, XL-880, GSK089

>  <Target> (28)
c-Kit,c-Met,FLT3,PDGFR,VEGFR

>  <Form> (28)
free base

>  <CAS> (28)
849217-64-7

>  <URL> (28)
http://selleckchem.com/products/XL880(GSK1363089,EXEL-2880).html

$$$$
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csChFnd80/08022310232D

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M  END
>  <Mol_ID> (29)
74

>  <Formula> (29)
C53H83NO14

>  <MolWeight> (29)
958.22442

>  <Cat> (29)
S1120

>  <Name> (29)
Everolimus (RAD001)

>  <Synonyms> (29)
RAD001,SDZ-RAD, Afinitor

>  <Target> (29)
Apoptosis related,Autophagy,FKBP,mTOR

>  <Form> (29)
free base

>  <CAS> (29)
159351-69-6

>  <URL> (29)
http://selleckchem.com/products/Everolimus(RAD001).html

$$$$
SRT1720.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (30)
77

>  <Formula> (30)
C25H24ClN7OS

>  <MolWeight> (30)
506.02236

>  <Cat> (30)
S1129

>  <Name> (30)
SRT1720 HCl

>  <Synonyms> (30)
N/A

>  <Target> (30)
Autophagy,Sirtuin

>  <Form> (30)
Hydrochloride

>  <CAS> (30)
1001645-58-4

>  <URL> (30)
http://selleckchem.com/products/SRT1720.html

$$$$
XL-184 free base.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (31)
80

>  <Formula> (31)
C28H24FN3O5

>  <MolWeight> (31)
501.5056632

>  <Cat> (31)
S1119

>  <Name> (31)
Cabozantinib (BMS-907351)

>  <Synonyms> (31)
XL184,BMS-907351

>  <Target> (31)
Apoptosis related,Axl,c-Met,VEGFR

>  <Form> (31)
Free Base

>  <CAS> (31)
849217-68-1

>  <URL> (31)
http://selleckchem.com/products/XL184.html

$$$$
AT9283.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (32)
81

>  <Formula> (32)
C19H23N7O2

>  <MolWeight> (32)
381.43162

>  <Cat> (32)
S1134

>  <Name> (32)
AT9283

>  <Synonyms> (32)
N/A

>  <Target> (32)
Aurora Kinase,Bcr-Abl,JAK

>  <Form> (32)
free base

>  <CAS> (32)
896466-04-9

>  <URL> (32)
http://selleckchem.com/products/AT9283.html

$$$$

csChFnd80/08022310232D

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84

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Brivanib Alaninate (BMS-582664)

>  <Synonyms> (33)
N/A

>  <Target> (33)
FGFR,VEGFR

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Alaninate

>  <CAS> (33)
649735-63-7

>  <URL> (33)
http://selleckchem.com/products/Brivanib-alaninate.html

$$$$
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>  <Mol_ID> (34)
92

>  <Formula> (34)
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Raf

>  <Form> (34)
free base

>  <CAS> (34)
918505-84-7

>  <URL> (34)
http://selleckchem.com/products/PLX-4720.html

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>  <Mol_ID> (35)
94

>  <Formula> (35)
C16H15NO7S

>  <MolWeight> (35)
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S1155

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S3I-201

>  <Synonyms> (35)
NSC 74859

>  <Target> (35)
STAT

>  <Form> (35)
free base

>  <CAS> (35)
501919-59-1

>  <URL> (35)
http://selleckchem.com/products/S31-201.html

$$$$
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>  <Mol_ID> (36)
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>  <Formula> (36)
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>  <MolWeight> (36)
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>  <Target> (36)
PI3K

>  <Form> (36)
free base

>  <CAS> (36)
663619-89-4

>  <URL> (36)
http://selleckchem.com/products/TGX-221.html

$$$$
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>  <Synonyms> (37)
N/A

>  <Target> (37)
Aurora Kinase,VEGFR

>  <Form> (37)
free base

>  <CAS> (37)
693228-63-6

>  <URL> (37)
http://selleckchem.com/products/CYC116.html

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>  <MolWeight> (38)
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>  <Cat> (38)
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PD98059

>  <Synonyms> (38)
N/A

>  <Target> (38)
AhR,MEK

>  <Form> (38)
free base

>  <CAS> (38)
167869-21-8

>  <URL> (38)
http://selleckchem.com/products/PD-98059.html

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106

>  <Formula> (39)
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>  <MolWeight> (39)
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>  <Cat> (39)
S1178

>  <Name> (39)
Regorafenib (BAY 73-4506)

>  <Synonyms> (39)
Fluoro-Sorafenib, Resihance, Stivarga,BAY 73-4506

>  <Target> (39)
Autophagy,c-Kit,c-RET,PDGFR,Raf,VEGFR

>  <Form> (39)
free base

>  <CAS> (39)
755037-03-7

>  <URL> (39)
http://selleckchem.com/products/BAY-73-4506.html

$$$$
XAV-939.cdx
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>  <Mol_ID> (40)
108

>  <Formula> (40)
C14H11F3N2OS

>  <MolWeight> (40)
312.3101496

>  <Cat> (40)
S1180

>  <Name> (40)
XAV-939

>  <Synonyms> (40)
NVP-XAV939

>  <Target> (40)
PARP,Wnt/beta-catenin

>  <Form> (40)
free base

>  <CAS> (40)
284028-89-3

>  <URL> (40)
http://selleckchem.com/products/XAV-939.html

$$$$
ENMD-2076.cdx
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>  <Mol_ID> (41)
109

>  <Formula> (41)
C21H25N7

>  <MolWeight> (41)
375.4701

>  <Cat> (41)
S1181

>  <Name> (41)
ENMD-2076

>  <Synonyms> (41)
N/A

>  <Target> (41)
Apoptosis related,Aurora Kinase,CSF-1R,FGFR,FLT3,PDGFR,Src,VEGFR

>  <Form> (41)
Tartaric Acid

>  <CAS> (41)
934353-76-1

>  <URL> (41)
http://selleckchem.com/products/enmd-2076.html

$$$$
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>  <Mol_ID> (42)
122

>  <Formula> (42)
C27H30F6N2O2

>  <MolWeight> (42)
528.5297192

>  <Cat> (42)
S1202

>  <Name> (42)
Dutasteride

>  <Synonyms> (42)
GI198745, GG-745

>  <Target> (42)
5-alpha Reductase

>  <Form> (42)
free base

>  <CAS> (42)
164656-23-9

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

$$$$
AV-951.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (43)
123

>  <Formula> (43)
C22H19ClN4O5

>  <MolWeight> (43)
454.86306

>  <Cat> (43)
S1207

>  <Name> (43)
Tivozanib (AV-951)

>  <Synonyms> (43)
KRN-951

>  <Target> (43)
c-Kit,PDGFR,VEGFR

>  <Form> (43)
free base

>  <CAS> (43)
475108-18-0

>  <URL> (43)
http://selleckchem.com/products/AV-951.html

$$$$
OSI-930.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (44)
130

>  <Formula> (44)
C22H16F3N3O2S

>  <MolWeight> (44)
443.4415496

>  <Cat> (44)
S1220

>  <Name> (44)
OSI-930

>  <Synonyms> (44)
N/A

>  <Target> (44)
c-Kit,CSF-1R,VEGFR

>  <Form> (44)
free base

>  <CAS> (44)
728033-96-3

>  <URL> (44)
http://selleckchem.com/products/OSI-930.html

$$$$
KU-0063794.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (45)
134

>  <Formula> (45)
C25H31N5O4

>  <MolWeight> (45)
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>  <Cat> (45)
S1226

>  <Name> (45)
KU-0063794

>  <Synonyms> (45)
N/A

>  <Target> (45)
mTOR

>  <Form> (45)
free base

>  <CAS> (45)
938440-64-3

>  <URL> (45)
http://selleckchem.com/products/KU-0063794.html

$$$$
nepafenac.cdx
csChFnd80/08022310232D

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    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    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
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 N   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
  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 18  2  0  0  0  0
  7 11  1  0  0  0  0
  6 19  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (46)
147

>  <Formula> (46)
C15H14N2O2

>  <MolWeight> (46)
254.28386

>  <Cat> (46)
S1255

>  <Name> (46)
Nepafenac

>  <Synonyms> (46)
AHR 9434, AL 6515

>  <Target> (46)
COX

>  <Form> (46)
free base

>  <CAS> (46)
78281-72-8

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

$$$$
Posaconazole.cdx
csChFnd80/08022310232D

 51 57  0  0  0  0  0  0  0  0999 V2000
    7.0814    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1814    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2766    2.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0766    2.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4717    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1717    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5717    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2717    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5717    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1717    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6668    2.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.9139    2.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9139    4.3144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5825    4.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0426    5.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1264    3.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3216    4.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4542    5.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3079    6.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0289    7.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8963    6.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4366    7.6003    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.6218    7.0943    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5319    3.1062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8634    1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    4.8657    0.0000 O   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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 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 24 26  1  6  0  0  0
 24 27  1  1  0  0  0
 26 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 26  1  0  0  0  0
 30 33  1  0  0  0  0
 32 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 35  1  0  0  0  0
  1 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  2  0  0  0  0
 44 40  1  0  0  0  0
 41 45  2  0  0  0  0
 42 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  6  0  0  0
 49 50  1  0  0  0  0
 47 51  1  1  0  0  0
M  END
>  <Mol_ID> (47)
148

>  <Formula> (47)
C37H42F2N8O4

>  <MolWeight> (47)
700.7773864

>  <Cat> (47)
S1257

>  <Name> (47)
Posaconazole (SCH 56592)

>  <Synonyms> (47)
SCH 56592,POS,Noxafil

>  <Target> (47)
P450 (e.g. CYP17)

>  <Form> (47)
free base

>  <CAS> (47)
171228-49-2

>  <URL> (47)
http://selleckchem.com/products/Posaconazole.html

$$$$
Celecoxib.cdx
csChFnd80/08022310232D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.6789    4.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    4.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    4.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    6.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    6.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    6.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120    6.8818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    4.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    4.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    2.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    6.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    6.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    8.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    8.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    7.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    6.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294   10.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7750    1.2745    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3120    5.4866    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
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  2  0  0  0  0
  7 26  2  0  0  0  0
M  END
>  <Mol_ID> (48)
153

>  <Formula> (48)
C17H14F3N3O2S

>  <MolWeight> (48)
381.3721696

>  <Cat> (48)
S1261

>  <Name> (48)
Celecoxib?(SC 58635)

>  <Synonyms> (48)
Celebrex, Celebra,SC 58635

>  <Target> (48)
COX

>  <Form> (48)
free base

>  <CAS> (48)
169590-42-5

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

$$$$
PD173074.cdx
csChFnd80/08022310232D

 38 40  0  0  0  0  0  0  0  0999 V2000
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   12.1159    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035   11.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117   12.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 10  5  1  0  0  0  0
  9 11  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  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 11 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 24 11  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (49)
155

>  <Formula> (49)
C28H41N7O3

>  <MolWeight> (49)
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>  <Name> (49)
PD173074

>  <Synonyms> (49)
N/A

>  <Target> (49)
Apoptosis related,FGFR,VEGFR

>  <Form> (49)
free base

>  <CAS> (49)
219580-11-7

>  <URL> (49)
http://selleckchem.com/products/PD-173074.html

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WYE-354.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (50)
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>  <Formula> (50)
C24H29N7O5

>  <MolWeight> (50)
495.53096

>  <Cat> (50)
S1266

>  <Name> (50)
WYE-354

>  <Synonyms> (50)
N/A

>  <Target> (50)
mTOR

>  <Form> (50)
free base

>  <CAS> (50)
1062169-56-5

>  <URL> (50)
http://selleckchem.com/products/WYE-354.html

$$$$
PLX-4032.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (51)
157

>  <Formula> (51)
C23H18ClF2N3O3S

>  <MolWeight> (51)
489.9221264

>  <Cat> (51)
S1267

>  <Name> (51)
Vemurafenib (PLX4032)

>  <Synonyms> (51)
RG7204, RO5185426,PLX4032

>  <Target> (51)
Autophagy,Raf

>  <Form> (51)
free base

>  <CAS> (51)
918504-65-1

>  <URL> (51)
http://selleckchem.com/products/PLX-4032.html

$$$$
Budesonide.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (52)
164

>  <Formula> (52)
C25H34O6

>  <MolWeight> (52)
430.53386

>  <Cat> (52)
S1286

>  <Name> (52)
Budesonide

>  <Synonyms> (52)
Labazenit

>  <Target> (52)
Glucocorticoid Receptor

>  <Form> (52)
free base

>  <CAS> (52)
51333-22-3

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

$$$$
Felodipine.cdx
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>  <Mol_ID> (53)
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C18H19Cl2NO4

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>  <Name> (53)
Felodipine

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CGH-869

>  <Target> (53)
Calcium Channel

>  <Form> (53)
free base

>  <CAS> (53)
72509-76-3

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

$$$$
Deflazacort.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (54)
177

>  <Formula> (54)
C25H31NO6

>  <MolWeight> (54)
441.51674

>  <Cat> (54)
S1888

>  <Name> (54)
Deflazacort

>  <Synonyms> (54)
MDL 458

>  <Target> (54)
Glucocorticoid Receptor

>  <Form> (54)
free base

>  <CAS> (54)
14484-47-0

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

$$$$
VALSARTAN (valsartan).cdx
csChFnd80/08022310232D

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>  <Mol_ID> (55)
181

>  <Formula> (55)
C24H29N5O3

>  <MolWeight> (55)
435.51876

>  <Cat> (55)
S1894

>  <Name> (55)
Valsartan (CGP-48933)

>  <Synonyms> (55)
CGP-48933

>  <Target> (55)
Angiotensin Receptor

>  <Form> (55)
free base

>  <CAS> (55)
137862-53-4

>  <URL> (55)
http://selleckchem.com/products/Valsartan(Diovan).html

$$$$
Nicotinamide.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (56)
186

>  <Formula> (56)
C6H6N2O

>  <MolWeight> (56)
122.12464

>  <Cat> (56)
S1899

>  <Name> (56)
Nicotinamide (NSC 13128)

>  <Synonyms> (56)
Niacinamide, Vitamin PP, Nicotinic acid amide, Vitamin B3, NSC 27452,NSC 13128

>  <Target> (56)
Sirtuin

>  <Form> (56)
free base

>  <CAS> (56)
98-92-0

>  <URL> (56)
http://selleckchem.com/products/Nicotinamide(Niacinamide).html

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (57)
191

>  <Formula> (57)
C24H25FNNaO4

>  <MolWeight> (57)
433.4477732

>  <Cat> (57)
S1909

>  <Name> (57)
Fluvastatin (XU-62-320) Sodium

>  <Synonyms> (57)
Vastin,XU-62-320

>  <Target> (57)
HMG-CoA Reductase

>  <Form> (57)
Sodium

>  <CAS> (57)
93957-55-2

>  <URL> (57)
http://selleckchem.com/products/Fluvastatin-Sodium(Lescol).html

$$$$
HEDULIN (phenindione).cdx
csChFnd80/08022310232D

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    6.6744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (58)
196

>  <Formula> (58)
C15H10O2

>  <MolWeight> (58)
222.2387

>  <Cat> (58)
S1921

>  <Name> (58)
Phenindione

>  <Synonyms> (58)
Rectadione, phenylindandione

>  <Target> (58)
Vitamin

>  <Form> (58)
free base

>  <CAS> (58)
83-12-5

>  <URL> (58)
http://selleckchem.com/products/Phenindione(Rectadione).html

$$$$
KENACORT (triamcinolone).cdx
csChFnd80/08022310232D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   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  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  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
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    7.0226    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  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  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
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (59)
197

>  <Formula> (59)
C21H27FO6

>  <MolWeight> (59)
394.4338832

>  <Cat> (59)
S1933

>  <Name> (59)
Triamcinolone

>  <Synonyms> (59)
N/A

>  <Target> (59)
Glucocorticoid Receptor

>  <Form> (59)
free base

>  <CAS> (59)
124-94-7

>  <URL> (59)
http://selleckchem.com/products/Triamcinolone(Aristocort).html

$$$$
Alizarin.cdx
csChFnd80/08022310232D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
  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
 10 15  2  0  0  0  0
  7 16  2  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (60)
211

>  <Formula> (60)
C14H8O4

>  <MolWeight> (60)
240.21092

>  <Cat> (60)
S2526

>  <Name> (60)
Alizarin

>  <Synonyms> (60)
Anthraquinonic

>  <Target> (60)
P450 (e.g. CYP17)

>  <Form> (60)
free base

>  <CAS> (60)
72-48-0

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

$$$$
Doxazosin mesylate.cdx
csChFnd80/08022310232D

 38 41  0  0  0  0  0  0  0  0999 V2000
    4.8927    6.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    8.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    8.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    6.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    4.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    4.3742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.7991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.1660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    9.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927   10.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    6.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    5.5866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    4.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    4.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1879    5.5866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    6.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    6.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5830    5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2806    6.7949    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.2806    4.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6806    6.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3806    8.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6806    9.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2806    9.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    8.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3806   10.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6806   11.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2806   11.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806   10.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7130    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9254    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5047    1.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5005    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4130    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
  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  1  1  0  0  0  0
  7 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 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 23  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (61)
214

>  <Formula> (61)
C24H29N5O8S

>  <MolWeight> (61)
547.58076

>  <Cat> (61)
S1324

>  <Name> (61)
Doxazosin Mesylate

>  <Synonyms> (61)
N/A

>  <Target> (61)
Adrenergic Receptor

>  <Form> (61)
Mesylate

>  <CAS> (61)
77883-43-3

>  <URL> (61)
http://selleckchem.com/products/Doxazosin-mesylate.html

$$$$
Fluconazole.cdx
csChFnd80/08022310232D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1000    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    9.4777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    4.6364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    5.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4051    5.3364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6841    4.7670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6209    5.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209    7.0198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515    6.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  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  7  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 10 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 22  2  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (62)
217

>  <Formula> (62)
C13H12F2N6O

>  <MolWeight> (62)
306.2707864

>  <Cat> (62)
S1331

>  <Name> (62)
Fluconazole (UK 49858)

>  <Synonyms> (62)
Diflucan, Trican, Alfumet,UK 49858

>  <Target> (62)
Fungal,P450 (e.g. CYP17)

>  <Form> (62)
free base

>  <CAS> (62)
86386-73-4

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

$$$$
Genistein.cdx
csChFnd80/08022310232D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
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M  END
>  <Mol_ID> (63)
222

>  <Formula> (63)
C15H10O5

>  <MolWeight> (63)
270.2369

>  <Cat> (63)
S1342

>  <Name> (63)
Genistein (NPI 031L)

>  <Synonyms> (63)
NPI 031L

>  <Target> (63)
EGFR,Topoisomerase

>  <Form> (63)
free base

>  <CAS> (63)
446-72-0

>  <URL> (63)
http://selleckchem.com/products/Genistein.html

$$$$
Glimepiride.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (64)
224

>  <Formula> (64)
C24H34N4O5S

>  <MolWeight> (64)
490.61556

>  <Cat> (64)
S1344

>  <Name> (64)
Glimepiride

>  <Synonyms> (64)
HOE-490

>  <Target> (64)
Potassium Channel

>  <Form> (64)
free base

>  <CAS> (64)
93479-97-1

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

$$$$
TG100-115.cdx
csChFnd80/08022310232D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (65)
225

>  <Formula> (65)
C18H14N6O2

>  <MolWeight> (65)
346.34276

>  <Cat> (65)
S1352

>  <Name> (65)
TG100-115

>  <Synonyms> (65)
N/A

>  <Target> (65)
PI3K

>  <Form> (65)
free base

>  <CAS> (65)
677297-51-7

>  <URL> (65)
http://selleckchem.com/products/TG100-115.html

$$$$
mgcd265.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (66)
229

>  <Formula> (66)
C26H20FN5O2S2

>  <MolWeight> (66)
517.5977032

>  <Cat> (66)
S1361

>  <Name> (66)
MGCD-265 analog

>  <Synonyms> (66)
N/A

>  <Target> (66)
c-Met,RON,Tie-2,VEGFR

>  <Form> (66)
free base

>  <CAS> (66)
875337-44-3

>  <URL> (66)
https://www.selleckchem.com/products/mgcd-265-analog.html

$$$$
KI8751.cdx
csChFnd80/08022310232D

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    9.6784    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.3879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
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 11 14  1  0  0  0  0
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M  END
>  <Mol_ID> (67)
231

>  <Formula> (67)
C24H18F3N3O4

>  <MolWeight> (67)
469.4126296

>  <Cat> (67)
S1363

>  <Name> (67)
Ki8751

>  <Synonyms> (67)
N/A

>  <Target> (67)
c-Kit,PDGFR,VEGFR

>  <Form> (67)
free base

>  <CAS> (67)
228559-41-9

>  <URL> (67)
http://selleckchem.com/products/Ki8751.html

$$$$
resveratrol.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (68)
249

>  <Formula> (68)
C14H12O3

>  <MolWeight> (68)
228.24328

>  <Cat> (68)
S1396

>  <Name> (68)
Resveratrol (SRT501)

>  <Synonyms> (68)
trans-Resveratrol,SRT501

>  <Target> (68)
AMPK,Apoptosis related,Autophagy,COX,ERK,I¦ÊB/IKK,JNK,Lipoxygenase,Mitophagy,Sirtuin,Src,STAT

>  <Form> (68)
free base

>  <CAS> (68)
501-36-0

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

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/08022310232D

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    4.1915    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9832    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
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  3  9  1  0  0  0  0
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (69)
263

>  <Formula> (69)
C24H35Cl2N3O4

>  <MolWeight> (69)
500.4584

>  <Cat> (69)
S1425

>  <Name> (69)
Ranolazine 2HCl

>  <Synonyms> (69)
RS-43285,RS 43285-193,Ranexa, renolazine,Ranolazine dihydrochloride

>  <Target> (69)
Calcium Channel

>  <Form> (69)
Dihydrochloride

>  <CAS> (69)
95635-56-6

>  <URL> (69)
http://selleckchem.com/products/Ranolazine-dihydrochloride.html

$$$$
Repaglinide.cdx
csChFnd80/08022310232D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3031    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0  0  0  0
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 29 24  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (70)
264

>  <Formula> (70)
C27H36N2O4

>  <MolWeight> (70)
452.58574

>  <Cat> (70)
S1426

>  <Name> (70)
Repaglinide

>  <Synonyms> (70)
AG-EE 623 ZW

>  <Target> (70)
Potassium Channel

>  <Form> (70)
free base

>  <CAS> (70)
135062-02-1

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

$$$$
A 922500.cdx
csChFnd80/08022310232D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 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
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 23  1  1  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 25  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (71)
266

>  <Formula> (71)
C26H24N2O4

>  <MolWeight> (71)
428.47976

>  <Cat> (71)
S2674

>  <Name> (71)
A922500

>  <Synonyms> (71)
DGAT-1 Inhibitor 4a

>  <Target> (71)
Acyltransferase,Transferase

>  <Form> (71)
free base

>  <CAS> (71)
959122-11-3

>  <URL> (71)
http://selleckchem.com/products/a-922500.html

$$$$
Voriconazole.cdx
csChFnd80/08022310232D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9879    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    6.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    7.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    7.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    8.7735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    9.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    8.5367    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
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  6  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (72)
272

>  <Formula> (72)
C16H14F3N5O

>  <MolWeight> (72)
349.3104696

>  <Cat> (72)
S1442

>  <Name> (72)
Voriconazole (UK-109496)

>  <Synonyms> (72)
Vfend,UK-109496

>  <Target> (72)
Fungal,P450 (e.g. CYP17)

>  <Form> (72)
free base

>  <CAS> (72)
137234-62-9

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

$$$$
Zileuton.cdx
csChFnd80/08022310232D

 16 17  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6720    2.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (73)
273

>  <Formula> (73)
C11H12N2O2S

>  <MolWeight> (73)
236.29018

>  <Cat> (73)
S1443

>  <Name> (73)
Zileuton (A-64077)

>  <Synonyms> (73)
A-64077, Abbott 64077, ZYFLO

>  <Target> (73)
Apoptosis related,Ferroptosis,Lipoxygenase

>  <Form> (73)
free base

>  <CAS> (73)
111406-87-2

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

$$$$
Doxercalciferol.cdx
csChFnd80/08022310232D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0977    8.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4977    8.8571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5928    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5001    6.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1952   10.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  6  0  0  0
  2 12  1  1  0  0  0
  3 13  2  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
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 15 21  1  1  0  0  0
 14 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 23 30  1  6  0  0  0
 20 31  1  6  0  0  0
 26 32  1  1  0  0  0
M  END
>  <Mol_ID> (74)
286

>  <Formula> (74)
C28H44O2

>  <MolWeight> (74)
412.64776

>  <Cat> (74)
S1467

>  <Name> (74)
Doxercalciferol

>  <Synonyms> (74)
1¦Á-hydroxyvitamin D2

>  <Target> (74)
Vitamin

>  <Form> (74)
free base

>  <CAS> (74)
54573-75-0

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

$$$$
Alfacalcidol.cdx
csChFnd80/08022310232D

 30 32  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  2  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  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0042    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.8229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5707    5.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    9.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   10.1498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5521   10.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   11.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2668   12.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291   13.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9814   13.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6392   14.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1975   11.1397    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
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
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  2  8  1  6  0  0  0
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  6 10  2  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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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 14  1  0  0  0  0
 13 21  1  6  0  0  0
 14 22  1  1  0  0  0
 20 19  1  1  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 23 30  1  6  0  0  0
M  END
>  <Mol_ID> (75)
287

>  <Formula> (75)
C27H44O2

>  <MolWeight> (75)
400.63706

>  <Cat> (75)
S1468

>  <Name> (75)
Alfacalcidol

>  <Synonyms> (75)
1-hydroxycholecalciferol

>  <Target> (75)
Vitamin

>  <Form> (75)
free base

>  <CAS> (75)
41294-56-8

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

$$$$
SB525334.cdx
csChFnd80/08022310232D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.6789    4.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    3.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    2.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    3.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    4.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    5.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5287    3.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    4.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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TGF-beta/Smad

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free base

>  <CAS> (76)
356559-20-1

>  <URL> (76)
http://selleckchem.com/products/SB-525334.html

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AEE788 (NVP-AEE788)

>  <Synonyms> (77)
N/A

>  <Target> (77)
EGFR,HER2,VEGFR

>  <Form> (77)
free base

>  <CAS> (77)
497839-62-0

>  <URL> (77)
http://selleckchem.com/products/AEE788.html

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304

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PIK-93

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N/A

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PI4K

>  <Form> (78)
free base

>  <CAS> (78)
593960-11-3

>  <URL> (78)
http://selleckchem.com/products/PIK-93.html

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Ponatinib (AP24534)

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AP24534

>  <Target> (79)
Autophagy,Bcr-Abl,FGFR,PDGFR,Src,VEGFR

>  <Form> (79)
free base

>  <CAS> (79)
943319-70-8

>  <URL> (79)
http://selleckchem.com/products/AP24534.html

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 10  6  1  0  0  0  0
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M  END
>  <Mol_ID> (80)
306

>  <Formula> (80)
C10H12FN5O4

>  <MolWeight> (80)
285.2317832

>  <Cat> (80)
S1491

>  <Name> (80)
Fludarabine (NSC 118218)

>  <Synonyms> (80)
FaraA, Fludarabinum, NSC 118218

>  <Target> (80)
Apoptosis related,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite,STAT

>  <Form> (80)
Free Base

>  <CAS> (80)
21679-14-1

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

$$$$
CELESTONE (betamethasone).cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (81)
307

>  <Formula> (81)
C22H29FO5

>  <MolWeight> (81)
392.4610632

>  <Cat> (81)
S1500

>  <Name> (81)
Betamethasone

>  <Synonyms> (81)
NSC-39470, SCH-4831

>  <Target> (81)
Glucocorticoid Receptor

>  <Form> (81)
Free Base

>  <CAS> (81)
378-44-9

>  <URL> (81)
http://selleckchem.com/products/Betamethasone-(Celestone).html

$$$$
P529.cdx
csChFnd80/08022310232D

 30 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (82)
314

>  <Formula> (82)
C24H22O6

>  <MolWeight> (82)
406.42788

>  <Cat> (82)
S2238

>  <Name> (82)
Palomid 529 (P529)

>  <Synonyms> (82)
SG 00529

>  <Target> (82)
mTOR

>  <Form> (82)
free base

>  <CAS> (82)
914913-88-5

>  <URL> (82)
http://selleckchem.com/products/Palomid-529-P529.html

$$$$
XL-765.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (83)
315

>  <Formula> (83)
C31H29N5O6S

>  <MolWeight> (83)
599.65686

>  <Cat> (83)
S1523

>  <Name> (83)
Voxtalisib (XL765) Analogue

>  <Synonyms> (83)
SAR245409

>  <Target> (83)
mTOR,PI3K

>  <Form> (83)
free base

>  <CAS> (83)
1349796-36-6

>  <URL> (83)
http://selleckchem.com/products/XL765(SAR245409).html

$$$$
Dapagliflozin (BMS-512148).cdx
csChFnd80/08022310232D

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331

>  <Formula> (84)
C21H25ClO6

>  <MolWeight> (84)
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>  <Cat> (84)
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>  <Name> (84)
Dapagliflozin (BMS-512148)

>  <Synonyms> (84)
BMS-512148

>  <Target> (84)
SGLT

>  <Form> (84)
free base

>  <CAS> (84)
461432-26-8

>  <URL> (84)
http://selleckchem.com/products/Dapagliflozin.html

$$$$
Clarithromycin.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (85)
335

>  <Formula> (85)
C38H69NO13

>  <MolWeight> (85)
747.95336

>  <Cat> (85)
S2555

>  <Name> (85)
Clarithromycin

>  <Synonyms> (85)
A-56268

>  <Target> (85)
P450 (e.g. CYP17)

>  <Form> (85)
free base

>  <CAS> (85)
81103-11-9

>  <URL> (85)
http://selleckchem.com/products/clarithromycin.html

$$$$
AZD 8055.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (86)
336

>  <Formula> (86)
C25H31N5O4

>  <MolWeight> (86)
465.54474

>  <Cat> (86)
S1555

>  <Name> (86)
AZD8055

>  <Synonyms> (86)
N/A

>  <Target> (86)
Apoptosis related,Autophagy,mTOR

>  <Form> (86)
free base

>  <CAS> (86)
1009298-09-2

>  <URL> (86)
http://selleckchem.com/products/AZD8055.html

$$$$
EX527.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (87)
337

>  <Formula> (87)
C13H13ClN2O

>  <MolWeight> (87)
248.70812

>  <Cat> (87)
S1541

>  <Name> (87)
Selisistat (EX 527)

>  <Synonyms> (87)
SEN0014196

>  <Target> (87)
Sirtuin

>  <Form> (87)
free base

>  <CAS> (87)
49843-98-3

>  <URL> (87)
http://selleckchem.com/products/EX-527.html

$$$$
PHT-427.cdx
csChFnd80/08022310232D

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Akt,PDPK1

>  <Form> (88)
free base

>  <CAS> (88)
1191951-57-1

>  <URL> (88)
http://selleckchem.com/products/PHT-427.html

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N/A

>  <Target> (89)
VEGFR

>  <Form> (89)
free base

>  <CAS> (89)
286370-15-8

>  <URL> (89)
http://selleckchem.com/products/KRN-633.html

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C20H20ClN3

>  <MolWeight> (90)
337.8459

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S1558

>  <Name> (90)
AT7867

>  <Synonyms> (90)
N/A

>  <Target> (90)
Akt,S6 Kinase

>  <Form> (90)
free base

>  <CAS> (90)
857531-00-1

>  <URL> (90)
http://selleckchem.com/products/AT7867.html

$$$$
ALVESCO (ciclesonide).cdx
csChFnd80/08022310232D

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344

>  <Formula> (91)
C13H11N3O4

>  <MolWeight> (91)
273.24414

>  <Cat> (91)
S1567

>  <Name> (91)
Pomalidomide (CC-4047)

>  <Synonyms> (91)
CC-4047

>  <Target> (91)
Apoptosis related,E3 Ligase ,E3 ligase Ligand,TNF-alpha

>  <Form> (91)
free base

>  <CAS> (91)
19171-19-8

>  <URL> (91)
http://selleckchem.com/products/Pomalidomide(CC-4047).html

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C30H33N3O5S

>  <MolWeight> (92)
547.66512

>  <Cat> (92)
S1570

>  <Name> (92)
KU-60019

>  <Synonyms> (92)
N/A

>  <Target> (92)
ATM/ATR

>  <Form> (92)
free base

>  <CAS> (92)
925701-49-1

>  <URL> (92)
http://selleckchem.com/products/KU-60019.html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (93)
350

>  <Formula> (93)
C31H37N5O3

>  <MolWeight> (93)
527.65718

>  <Cat> (93)
S1574

>  <Name> (93)
Doramapimod (BIRB 796)

>  <Synonyms> (93)
N/A

>  <Target> (93)
JNK,p38 MAPK,Raf,Src

>  <Form> (93)
free base

>  <CAS> (93)
285983-48-4

>  <URL> (93)
http://selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$

csChFnd80/08022310232D

 38 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (94)
357

>  <Formula> (94)
C27H30Cl2F2N6O

>  <MolWeight> (94)
563.4695064

>  <Cat> (94)
S2686

>  <Name> (94)
NVP-BSK805 2HCl

>  <Synonyms> (94)
BSK805

>  <Target> (94)
JAK

>  <Form> (94)
HCl

>  <CAS> (94)
1092499-93-8 (free base)

>  <URL> (94)
http://selleckchem.com/products/nvp-bsk805.html

$$$$
LOTRIMIN (clotrimazole).cdx
csChFnd80/08022310232D

 25 28  0  0  0  0  0  0  0  0999 V2000
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 11 12  1  0  0  0  0
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 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 18 19  2  0  0  0  0
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M  END
>  <Mol_ID> (95)
360

>  <Formula> (95)
C22H17ClN2

>  <MolWeight> (95)
344.83678

>  <Cat> (95)
S1606

>  <Name> (95)
Clotrimazole

>  <Synonyms> (95)
BAY b 5097, FB 5097

>  <Target> (95)
Antineoplastic and Immunosuppressive Antibiotics,Fungal

>  <Form> (95)
free base

>  <CAS> (95)
23593-75-1

>  <URL> (95)
http://selleckchem.com/products/Clotrimazole(Canesten).html

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/08022310232D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.5495    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3951    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.7976    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
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  6  1  1  0  0  0  0
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M  END
>  <Mol_ID> (96)
366

>  <Formula> (96)
C8H5F3N2OS

>  <MolWeight> (96)
234.1983096

>  <Cat> (96)
S1614

>  <Name> (96)
Riluzole (PK 26124)

>  <Synonyms> (96)
RP-54274, PK 26124

>  <Target> (96)
GluR,Sodium Channel

>  <Form> (96)
free base

>  <CAS> (96)
1744-22-5

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

$$$$
FERNISONE (prednisone).cdx
csChFnd80/08022310232D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   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  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  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
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2308    5.3326    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  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  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
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
 17 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
M  END
>  <Mol_ID> (97)
370

>  <Formula> (97)
C21H26O5

>  <MolWeight> (97)
358.42814

>  <Cat> (97)
S1622

>  <Name> (97)
Prednisone (NSC-10023)

>  <Synonyms> (97)
Adasone,NSC-10023

>  <Target> (97)
Glucocorticoid Receptor,Immunology & Inflammation related

>  <Form> (97)
free base

>  <CAS> (97)
53-03-2

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

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/08022310232D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  2  0  0  0  0
  4 11  1  6  0  0  0
M  END
>  <Mol_ID> (98)
371

>  <Formula> (98)
C5H9NO3S

>  <MolWeight> (98)
163.19486

>  <Cat> (98)
S1623

>  <Name> (98)
Acetylcysteine (N-acetylcysteine)

>  <Synonyms> (98)
N-acetylcysteine

>  <Target> (98)
Antiviral,Apoptosis related,Ferroptosis,NF-¦ÊB,ROS,TNF-alpha

>  <Form> (98)
free base

>  <CAS> (98)
616-91-1

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

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/08022310232D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   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  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  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
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    7.0226    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  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  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
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 26  1  6  0  0  0
 17 28  1  6  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23 33  2  0  0  0  0
M  END
>  <Mol_ID> (99)
375

>  <Formula> (99)
C24H31FO6

>  <MolWeight> (99)
434.4977432

>  <Cat> (99)
S1628

>  <Name> (99)
Triamcinolone Acetonide

>  <Synonyms> (99)
N/A

>  <Target> (99)
Glucocorticoid Receptor

>  <Form> (99)
free base

>  <CAS> (99)
76-25-5

>  <URL> (99)
http://selleckchem.com/products/Triamcinolone-Acetonide.html

$$$$
ALLI (orlistat).cdx
csChFnd80/08022310232D

 35 35  0  0  0  0  0  0  0  0999 V2000
    7.0267    6.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    5.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4316    5.3121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4316    6.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    7.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7739    4.6845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1362    6.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4885    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8508    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2031    8.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5655    9.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9178    9.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2801   11.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6324   11.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9948   12.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3471   13.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7094   14.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7638    3.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1161    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4785    5.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1061    3.0669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4015    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3914    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7437    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4583    3.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4483    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8006    2.8017    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  1  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  1  0  0  0
  2  7  1  6  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
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 28  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
>  <Mol_ID> (100)
376

>  <Formula> (100)
C29H53NO5

>  <MolWeight> (100)
495.73482

>  <Cat> (100)
S1629

>  <Name> (100)
Orlistat (Ro 18-0647)

>  <Synonyms> (100)
Tetrahydrolipstatin,Ro 18-0647

>  <Target> (100)
Apoptosis related,Fatty Acid Synthase,Lipase

>  <Form> (100)
free base

>  <CAS> (100)
96829-58-2

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

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/08022310232D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 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  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  5  2  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (101)
377

>  <Formula> (101)
C5H4N4O

>  <MolWeight> (101)
136.11146

>  <Cat> (101)
S1630

>  <Name> (101)
Allopurinol

>  <Synonyms> (101)
N/A

>  <Target> (101)
ROS

>  <Form> (101)
Free Base

>  <CAS> (101)
315-30-0

>  <URL> (101)
http://selleckchem.com/products/Allopurinol(Zyloprim).html

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/08022310232D

 11 11  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 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    3.2220    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (102)
378

>  <Formula> (102)
C5H4N4NaO+

>  <MolWeight> (102)
159.10123

>  <Cat> (102)
S1631

>  <Name> (102)
Allopurinol Sodium

>  <Synonyms> (102)
N/A

>  <Target> (102)
ROS

>  <Form> (102)
Sodium Salt

>  <CAS> (102)
17795-21-0

>  <URL> (102)
http://selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

$$$$
Artesunate.cdx
csChFnd80/08022310232D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.5918    3.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2242    3.1843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7998    1.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7430    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1106    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5350    2.4491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2103    4.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140    6.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2519    6.3299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1497    5.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374    4.0667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9903    3.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9026    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698    3.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454    2.4331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2886    1.3985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7352    0.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    5.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2589    4.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9535    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586    4.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2239    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    2.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873    0.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027    2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    4.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  1 12  1  6  0  0  0
  6 13  1  6  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  3  1  0  0  0  0
  3 17  1  6  0  0  0
  9 18  1  0  0  0  0
  2 19  1  6  0  0  0
 18 19  1  0  0  0  0
  9 20  1  1  0  0  0
 11 21  1  1  0  0  0
 16 22  1  1  0  0  0
 15 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (103)
388

>  <Formula> (103)
C19H28O8

>  <MolWeight> (103)
384.42082

>  <Cat> (103)
S2265

>  <Name> (103)
Artesunate (WR-256283)

>  <Synonyms> (103)
WR-256283

>  <Target> (103)
ADC Cytotoxin,STAT

>  <Form> (103)
free base

>  <CAS> (103)
88495-63-0

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

$$$$
ALREX (loteprednol etabonate).cdx
csChFnd80/08022310232D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   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  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  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
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    5.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9306    6.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2782    5.8857    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872    6.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249    7.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973    5.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5114    8.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   10.0337    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  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  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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 14 27  1  1  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
 30 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
M  END
>  <Mol_ID> (104)
400

>  <Formula> (104)
C24H31ClO7

>  <MolWeight> (104)
466.95174

>  <Cat> (104)
S1669

>  <Name> (104)
Loteprednol etabonate

>  <Synonyms> (104)
N/A

>  <Target> (104)
Glucocorticoid Receptor

>  <Form> (104)
free base

>  <CAS> (104)
82034-46-6

>  <URL> (104)
http://selleckchem.com/products/Loteprednol-etabonate.html

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/08022310232D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    2.8000    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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (105)
406

>  <Formula> (105)
C10H20N2S4

>  <MolWeight> (105)
296.5392

>  <Cat> (105)
S1680

>  <Name> (105)
Disulfiram (NSC 190940)

>  <Synonyms> (105)
NSC 190940, Tetraethylthiuram disulfide, TETD

>  <Target> (105)
Apoptosis related,COVID-19,Dehydrogenase,Pyroptosis

>  <Form> (105)
free base

>  <CAS> (105)
97-77-8

>  <URL> (105)
http://selleckchem.com/products/Disulfiram(Antabuse).html

$$$$
APRISO (mesalamine).cdx
csChFnd80/08022310232D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (106)
407

>  <Formula> (106)
C7H7NO3

>  <MolWeight> (106)
153.13538

>  <Cat> (106)
S1681

>  <Name> (106)
Mesalamine (5-ASA)

>  <Synonyms> (106)
5-Aminosalicylic acid, 5-ASA, Mesalazine, Apriso, Asacol, Pentasa, Canasa

>  <Target> (106)
Immunology & Inflammation related,I¦ÊB/IKK

>  <Form> (106)
free base

>  <CAS> (106)
89-57-6

>  <URL> (106)
http://selleckchem.com/products/Mesalamine(Lialda).html

$$$$
BETAMETHASONE DIPROPIONATE (betamethasone dipropionate).cdx
csChFnd80/08022310232D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   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  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  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
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5636    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9112    7.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8977    8.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    8.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  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  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
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 17 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 10 37  1  6  0  0  0
 11 38  1  6  0  0  0
M  END
>  <Mol_ID> (107)
409

>  <Formula> (107)
C28H37FO7

>  <MolWeight> (107)
504.5875832

>  <Cat> (107)
S1688

>  <Name> (107)
Betamethasone Dipropionate

>  <Synonyms> (107)
SCH 11460

>  <Target> (107)
Glucocorticoid Receptor

>  <Form> (107)
Free Base

>  <CAS> (107)
5593-20-4

>  <URL> (107)
http://selleckchem.com/products/Betamethasone-Dipropionate(Diprolene).html

$$$$
BETAPAR (meprednisone).cdx
csChFnd80/08022310232D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   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  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  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
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9394    5.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    6.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    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  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  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
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 17 26  1  6  0  0  0
 17 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
M  END
>  <Mol_ID> (108)
410

>  <Formula> (108)
C22H28O5

>  <MolWeight> (108)
372.45472

>  <Cat> (108)
S1689

>  <Name> (108)
Meprednisone

>  <Synonyms> (108)
NSC 527579, SCH 4358

>  <Target> (108)
Glucocorticoid Receptor

>  <Form> (108)
free base

>  <CAS> (108)
1247-42-3

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

$$$$
BETATREX (betamethasone valerate).cdx
csChFnd80/08022310232D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   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  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  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
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9942    7.3125    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  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  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
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 33  1  6  0  0  0
 11 34  1  6  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (109)
411

>  <Formula> (109)
C27H37FO6

>  <MolWeight> (109)
476.5774832

>  <Cat> (109)
S1690

>  <Name> (109)
Betamethasone Valerate

>  <Synonyms> (109)
N/A

>  <Target> (109)
Glucocorticoid Receptor

>  <Form> (109)
free base

>  <CAS> (109)
2152-44-5

>  <URL> (109)
http://selleckchem.com/products/Betamethasone-valerate(Betnovate).html

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/08022310232D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   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  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  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
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    7.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    4.8509    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
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 14 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  6  0  0  0
M  END
>  <Mol_ID> (110)
416

>  <Formula> (110)
C21H30O5

>  <MolWeight> (110)
362.4599

>  <Cat> (110)
S1696

>  <Name> (110)
Hydrocortisone (NSC 10483)

>  <Synonyms> (110)
Cortisol

>  <Target> (110)
Glucocorticoid Receptor

>  <Form> (110)
free base

>  <CAS> (110)
50-23-7

>  <URL> (110)
http://selleckchem.com/products/Hydrocortisone.html

$$$$
DESOWEN (desonide).cdx
csChFnd80/08022310232D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   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  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  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
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1186    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    5.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1248    2.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2496    6.9749    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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  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
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  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
 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
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 14 26  1  1  0  0  0
 12 27  1  1  0  0  0
 16 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 17 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (111)
417

>  <Formula> (111)
C24H32O6

>  <MolWeight> (111)
416.50728

>  <Cat> (111)
S1701

>  <Name> (111)
Desonide

>  <Synonyms> (111)
N/A

>  <Target> (111)
Glucocorticoid Receptor

>  <Form> (111)
free base

>  <CAS> (111)
638-94-8

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

$$$$
EXJADE (deferasirox).cdx
csChFnd80/08022310232D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.4813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    4.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906    1.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5260    3.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2409    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2308    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8685    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551    4.8557    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  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  7  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 15 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 15  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (112)
423

>  <Formula> (112)
C21H15N3O4

>  <MolWeight> (112)
373.3615

>  <Cat> (112)
S1712

>  <Name> (112)
Deferasirox (ICL-670)

>  <Synonyms> (112)
CGP-72670, ICL-670

>  <Target> (112)
Ferroptosis,P450 (e.g. CYP17)

>  <Form> (112)
free base

>  <CAS> (112)
201530-41-8

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

$$$$
GLYBURIDE (glyburide).cdx
csChFnd80/08022310232D

 33 35  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9320    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1445    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    8.3903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    2.1000    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
  5  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
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  2  0  0  0  0
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 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 29 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (113)
427

>  <Formula> (113)
C23H28ClN3O5S

>  <MolWeight> (113)
494.00352

>  <Cat> (113)
S1716

>  <Name> (113)
Glyburide (Glibenclamide)

>  <Synonyms> (113)
Glibenclamide

>  <Target> (113)
Potassium Channel

>  <Form> (113)
free base

>  <CAS> (113)
10238-21-8

>  <URL> (113)
http://selleckchem.com/products/Glyburide(Diabeta).html

$$$$
LOPID (gemfibrozil).cdx
csChFnd80/08022310232D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (114)
433

>  <Formula> (114)
C15H22O3

>  <MolWeight> (114)
250.33338

>  <Cat> (114)
S1729

>  <Name> (114)
Gemfibrozil

>  <Synonyms> (114)
CI-719

>  <Target> (114)
PPAR

>  <Form> (114)
free base

>  <CAS> (114)
25812-30-0

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

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/08022310232D

 30 33  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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    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
M  END
>  <Mol_ID> (115)
435

>  <Formula> (115)
C22H30O5

>  <MolWeight> (115)
374.4706

>  <Cat> (115)
S1733

>  <Name> (115)
Methylprednisolone (NSC-19987)

>  <Synonyms> (115)
NSC-19987,U 7532

>  <Target> (115)
ACE,Apoptosis related,Autophagy,Glucocorticoid Receptor,Immunology & Inflammation related,Interleukins

>  <Form> (115)
free base

>  <CAS> (115)
83-43-2

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

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/08022310232D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.2279    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    5.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    3.4406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3351    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  2  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
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (116)
436

>  <Formula> (116)
C14H13N3O4S2

>  <MolWeight> (116)
351.40072

>  <Cat> (116)
S1734

>  <Name> (116)
Meloxicam

>  <Synonyms> (116)
N/A

>  <Target> (116)
COX

>  <Form> (116)
free base

>  <CAS> (116)
71125-38-7

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

$$$$
MICARDIS (telmisartan).cdx
csChFnd80/08022310232D

 39 44  0  0  0  0  0  0  0  0999 V2000
    2.4165   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   12.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1995    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4063    3.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6253    5.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373    5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303    5.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7555    7.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029    7.9630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7839    9.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4012    9.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7656    8.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6650   10.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1633   11.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805   11.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2460    7.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 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
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 20 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 21  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 29  2  0  0  0  0
 31 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
 30 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
>  <Mol_ID> (117)
439

>  <Formula> (117)
C33H30N4O2

>  <MolWeight> (117)
514.6169

>  <Cat> (117)
S1738

>  <Name> (117)
Telmisartan

>  <Synonyms> (117)
BIBR 277

>  <Target> (117)
Angiotensin Receptor

>  <Form> (117)
free base

>  <CAS> (117)
144701-48-4

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

$$$$
MINTEZOL (thiabendazole).cdx
csChFnd80/08022310232D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    2.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    4.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    4.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    5.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    6.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  2  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
M  END
>  <Mol_ID> (118)
440

>  <Formula> (118)
C10H7N3S

>  <MolWeight> (118)
201.24768

>  <Cat> (118)
S1739

>  <Name> (118)
Thiabendazole

>  <Synonyms> (118)
N/A

>  <Target> (118)
P450 (e.g. CYP17)

>  <Form> (118)
free base

>  <CAS> (118)
148-79-8

>  <URL> (118)
http://selleckchem.com/products/Thiabendazole.html

$$$$
Pitavastatin calcium.cdx
csChFnd80/08022310232D

 63 68  0  0  0  0  0  0  0  0999 V2000
   12.5069    5.8382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.1925   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    9.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9511    0.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 12  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 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
 10 22  1  0  0  0  0
 22 23  2  3  0  0  0
 24 23  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  6  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 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 43  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 46  1  0  0  0  0
 49 52  1  0  0  0  0
 41 53  1  0  0  0  0
 53 54  2  3  0  0  0
 55 54  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 58 63  1  6  0  0  0
M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (119)
445

>  <Formula> (119)
C50H46CaF2N2O8

>  <MolWeight> (119)
880.9836464

>  <Cat> (119)
S1759

>  <Name> (119)
Pitavastatin (NK-104) calcium

>  <Synonyms> (119)
NK-104, P-872441, itavastatin, nisvastatin

>  <Target> (119)
Apoptosis related,Autophagy,COVID-19,HMG-CoA Reductase,Mitophagy

>  <Form> (119)
Calcium salt

>  <CAS> (119)
147526-32-7

>  <URL> (119)
http://selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/08022310232D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 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
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  1  0  0  0
 23 31  1  1  0  0  0
  5 32  1  1  0  0  0
M  END
>  <Mol_ID> (120)
460

>  <Formula> (120)
C25H38O5

>  <MolWeight> (120)
418.56622

>  <Cat> (120)
S1792

>  <Name> (120)
Simvastatin (MK 733)

>  <Synonyms> (120)
MK-0733, MK 733

>  <Target> (120)
Apoptosis related,Autophagy,Ferroptosis,HMG-CoA Reductase,Mitophagy

>  <Form> (120)
free base

>  <CAS> (120)
79902-63-9

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

$$$$
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx
csChFnd80/08022310232D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 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  9  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (121)
462

>  <Formula> (121)
C20H21ClO4

>  <MolWeight> (121)
360.83134

>  <Cat> (121)
S1794

>  <Name> (121)
Fenofibrate (NSC-281319)

>  <Synonyms> (121)
NSC-281319

>  <Target> (121)
Autophagy,P450 (e.g. CYP17),PPAR

>  <Form> (121)
free base

>  <CAS> (121)
49562-28-9

>  <URL> (121)
http://selleckchem.com/products/Fenofibrate(Tricor).html

$$$$
RANEXA (ranolazine).cdx
csChFnd80/08022310232D

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (122)
463

>  <Formula> (122)
C24H33N3O4

>  <MolWeight> (122)
427.53652

>  <Cat> (122)
S1799

>  <Name> (122)
Ranolazine

>  <Synonyms> (122)
CVT 303, RS 43285-003

>  <Target> (122)
Calcium Channel

>  <Form> (122)
Free Base

>  <CAS> (122)
95635-55-5

>  <URL> (122)
http://selleckchem.com/products/Ranolazine(Ranexa).html

$$$$
CTEP.cdx
csChFnd80/08022310232D

 27 29  0  0  0  0  0  0  0  0999 V2000
   13.2656    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9656    3.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3657    3.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0657    4.2385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3657    5.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9656    5.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0632    6.6591    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.8705    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4754    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0802    4.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2573    5.3711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9258    4.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9258    3.5385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2573    3.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6885    1.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972    5.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7972    2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182    3.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856    2.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    1.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8109    0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435    1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    0.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    0.8200    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
    0.9829    2.2075    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574    1.6401    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (123)
470

>  <Formula> (123)
C19H13ClF3N3O

>  <MolWeight> (123)
391.7742296

>  <Cat> (123)
S2861

>  <Name> (123)
CTEP (RO4956371)

>  <Synonyms> (123)
N/A

>  <Target> (123)
GluR

>  <Form> (123)
free base

>  <CAS> (123)
871362-31-1

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

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/08022310232D

 10 10  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    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  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (124)
479

>  <Formula> (124)
C6H7N3O

>  <MolWeight> (124)
137.13928

>  <Cat> (124)
S1937

>  <Name> (124)
Isoniazid

>  <Synonyms> (124)
N/A

>  <Target> (124)
Fatty Acid Synthase

>  <Form> (124)
free base

>  <CAS> (124)
54-85-3

>  <URL> (124)
http://selleckchem.com/products/Isoniazid(Tubizid).html

$$$$
Metformin hydrochloride.cdx
csChFnd80/08022310232D

 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> (125)
483

>  <Formula> (125)
C4H12ClN5

>  <MolWeight> (125)
165.62458

>  <Cat> (125)
S1950

>  <Name> (125)
Metformin HCl

>  <Synonyms> (125)
1,1-Dimethylbiguanide HCl

>  <Target> (125)
Autophagy,Carbohydrate Metabolism,JNK,Mitophagy,p38 MAPK

>  <Form> (125)
Hydrochloride

>  <CAS> (125)
1115-70-4

>  <URL> (125)
http://selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Methoxsalen.cdx
csChFnd80/08022310232D

 16 18  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 O   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 C   0  0  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
    7.3894    2.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    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  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  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  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (126)
484

>  <Formula> (126)
C12H8O4

>  <MolWeight> (126)
216.18952

>  <Cat> (126)
S1952

>  <Name> (126)
Methoxsalen

>  <Synonyms> (126)
Xanthotoxin, NCI-C55903

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

>  <Form> (126)
free base

>  <CAS> (126)
298-81-7

>  <URL> (126)
http://selleckchem.com/products/Methoxsalen(Oxsoralen).html

$$$$
Synephrine.cdx
csChFnd80/08022310232D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (127)
503

>  <Formula> (127)
C9H13NO2

>  <MolWeight> (127)
167.20502

>  <Cat> (127)
S2362

>  <Name> (127)
Synephrine

>  <Synonyms> (127)
Oxedrine

>  <Target> (127)
Adrenergic Receptor

>  <Form> (127)
free base

>  <CAS> (127)
94-07-5

>  <URL> (127)
http://selleckchem.com/products/Synephrine(Oxedrine).html

$$$$
Tangeretin.cdx
csChFnd80/08022310232D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.5605    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
  1 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 21  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (128)
504

>  <Formula> (128)
C20H20O7

>  <MolWeight> (128)
372.3686

>  <Cat> (128)
S2363

>  <Name> (128)
Tangeretin

>  <Synonyms> (128)
Tangeritin

>  <Target> (128)
Antioxidant

>  <Form> (128)
free base

>  <CAS> (128)
481-53-8

>  <URL> (128)
http://selleckchem.com/products/Tangeretin(Tangeritin).html

$$$$
Tanshinone I.cdx
csChFnd80/08022310232D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    0.3357    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  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
  6 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (129)
505

>  <Formula> (129)
C18H12O3

>  <MolWeight> (129)
276.28608

>  <Cat> (129)
S2364

>  <Name> (129)
Tanshinone I

>  <Synonyms> (129)
N/A

>  <Target> (129)
Phospholipase (e.g. PLA)

>  <Form> (129)
free base

>  <CAS> (129)
568-73-0

>  <URL> (129)
http://selleckchem.com/products/Tanshinone-I.html

$$$$
Tanshinone IIA.cdx
csChFnd80/08022310232D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3937    5.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (130)
506

>  <Formula> (130)
C19H18O3

>  <MolWeight> (130)
294.34442

>  <Cat> (130)
S2365

>  <Name> (130)
Tanshinone IIA

>  <Synonyms> (130)
Tanshinone B

>  <Target> (130)
Lipase

>  <Form> (130)
free base

>  <CAS> (130)
568-72-9

>  <URL> (130)
http://selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
5-HTP.cdx
csChFnd80/08022310232D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    4.8963    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8933    6.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598    7.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0975    4.6062    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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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  1 10  1  0  0  0  0
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 11 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
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (131)
512

>  <Formula> (131)
C11H12N2O3

>  <MolWeight> (131)
220.22458

>  <Cat> (131)
S2374

>  <Name> (131)
5-hydroxytryptophan (5-HTP)

>  <Synonyms> (131)
NSC-92523

>  <Target> (131)
Others

>  <Form> (131)
free base

>  <CAS> (131)
56-69-9

>  <URL> (131)
http://selleckchem.com/products/5-hydroxytryptophan(5-HTP).html

$$$$
Biochanin A.cdx
csChFnd80/08022310232D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    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    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (132)
515

>  <Formula> (132)
C16H12O5

>  <MolWeight> (132)
284.26348

>  <Cat> (132)
S2377

>  <Name> (132)
Biochanin A

>  <Synonyms> (132)
4-Methylgenistein

>  <Target> (132)
FAAH

>  <Form> (132)
free base

>  <CAS> (132)
491-80-5

>  <URL> (132)
http://selleckchem.com/products/Biochanin-A(4-Methylgenistein).html

$$$$
Diosmetin.cdx
csChFnd80/08022310232D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (133)
518

>  <Formula> (133)
C16H12O6

>  <MolWeight> (133)
300.26288

>  <Cat> (133)
S2380

>  <Name> (133)
Diosmetin

>  <Synonyms> (133)
Luteolin 4-methyl ether

>  <Target> (133)
P450 (e.g. CYP17)

>  <Form> (133)
free base

>  <CAS> (133)
520-34-3

>  <URL> (133)
http://selleckchem.com/products/Diosmetin(Luteolin-4-methyl-ether).html

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/08022310232D

 42 45  0  0  0  0  0  0  0  0999 V2000
    8.4307    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4307    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8562    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6434   10.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4818    9.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0647   10.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    9.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1159    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9032    6.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6904    7.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3245    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2221    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5880    7.3584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8008    6.6582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8008   10.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    6.6607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922   11.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4005    4.1391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.3926    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1722    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
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  6  1  1  0  0  0  0
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  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
  1 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  1  0  0  0
 25 28  1  1  0  0  0
 27 29  1  0  0  0  0
 26 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  1  0  0  0
 35 38  1  1  0  0  0
 33 39  1  1  0  0  0
 32 40  1  1  0  0  0
 34 41  1  6  0  0  0
 24 42  1  6  0  0  0
M  END
>  <Mol_ID> (134)
526

>  <Formula> (134)
C27H34O14

>  <MolWeight> (134)
582.55046

>  <Cat> (134)
S2389

>  <Name> (134)
Naringin Dihydrochalcone

>  <Synonyms> (134)
N/A

>  <Target> (134)
P450 (e.g. CYP17)

>  <Form> (134)
free base

>  <CAS> (134)
18916-17-1

>  <URL> (134)
http://selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

$$$$
Polydatin.cdx
csChFnd80/08022310232D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4207    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (135)
527

>  <Formula> (135)
C20H22O8

>  <MolWeight> (135)
390.38388

>  <Cat> (135)
S2390

>  <Name> (135)
Polydatin

>  <Synonyms> (135)
Piceid

>  <Target> (135)
Phospholipase (e.g. PLA)

>  <Form> (135)
free base

>  <CAS> (135)
65914-17-2

>  <URL> (135)
http://selleckchem.com/products/Polydatin(Piceid).html

$$$$
Metoprolol tartrate.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (136)
528

>  <Formula> (136)
C34H56N2O12

>  <MolWeight> (136)
684.81464

>  <Cat> (136)
S1856

>  <Name> (136)
Metoprolol Tartrate

>  <Synonyms> (136)
CGP 2175E

>  <Target> (136)
Adrenergic Receptor

>  <Form> (136)
Tartrate

>  <CAS> (136)
56392-17-7

>  <URL> (136)
http://selleckchem.com/products/metoprolol-tartrate.html

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/08022310232D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (137)
533

>  <Formula> (137)
C19H21ClN2O3S

>  <MolWeight> (137)
392.89964

>  <Cat> (137)
S2046

>  <Name> (137)
Pioglitazone HCl

>  <Synonyms> (137)
AD-4833, U-72107E

>  <Target> (137)
Ferroptosis,P450 (e.g. CYP17),PPAR

>  <Form> (137)
Hydrochloride

>  <CAS> (137)
112529-15-4

>  <URL> (137)
http://selleckchem.com/products/pioglitazone-hydrochloride-actos.html

$$$$

csChFnd80/08022310232D

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GPR

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Hemihydrate

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1374598-80-7

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http://selleckchem.com/products/tak-875.html

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N/A

>  <Target> (139)
CETP,LDL

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free base

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875446-37-0

>  <URL> (139)
http://selleckchem.com/products/anacetrapib-mk-0859.html

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GSK-3

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252935-94-7

>  <URL> (140)
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>  <Mol_ID> (141)
548

>  <Formula> (141)
C25H23N5O2

>  <MolWeight> (141)
425.48242

>  <Cat> (141)
S2750

>  <Name> (141)
GW788388

>  <Synonyms> (141)
N/A

>  <Target> (141)
TGF-beta/Smad

>  <Form> (141)
free base

>  <CAS> (141)
452342-67-5

>  <URL> (141)
http://selleckchem.com/products/gw788388.html

$$$$
MK-8245.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (142)
550

>  <Formula> (142)
C17H16BrFN6O4

>  <MolWeight> (142)
467.2491432

>  <Cat> (142)
S1158

>  <Name> (142)
MK-8245

>  <Synonyms> (142)
N/A

>  <Target> (142)
SCD

>  <Form> (142)
free base

>  <CAS> (142)
1030612-90-8

>  <URL> (142)
http://selleckchem.com/products/mk-8245.html

$$$$

csChFnd80/08022310232D

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>  <Mol_ID> (143)
551

>  <Formula> (143)
C32H29F3N6O6

>  <MolWeight> (143)
650.6044696

>  <Cat> (143)
S2749

>  <Name> (143)
BGT226 (NVP-BGT226) maleate

>  <Synonyms> (143)
N/A

>  <Target> (143)
mTOR,PI3K

>  <Form> (143)
maleate

>  <CAS> (143)
1245537-68-1

>  <URL> (143)
http://selleckchem.com/products/nvp-bgt226.html

$$$$
YM201636.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (144)
553

>  <Formula> (144)
C25H21N7O3

>  <MolWeight> (144)
467.47934

>  <Cat> (144)
S1219

>  <Name> (144)
YM201636

>  <Synonyms> (144)
N/A

>  <Target> (144)
Autophagy,PI3K,PIKfyve

>  <Form> (144)
free base

>  <CAS> (144)
371942-69-7

>  <URL> (144)
http://selleckchem.com/products/ym201636.html

$$$$
3-Methyladenine.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (145)
558

>  <Formula> (145)
C6H7N5

>  <MolWeight> (145)
149.15328

>  <Cat> (145)
S2767

>  <Name> (145)
3-Methyladenine (3-MA)

>  <Synonyms> (145)
NSC 66389

>  <Target> (145)
Autophagy,Mitophagy,PI3K

>  <Form> (145)
free base

>  <CAS> (145)
5142-23-4

>  <URL> (145)
http://selleckchem.com/products/3-methyladenine.html

$$$$
BX-795.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (146)
560

>  <Formula> (146)
C23H26IN7O2S

>  <MolWeight> (146)
591.46771

>  <Cat> (146)
S1274

>  <Name> (146)
BX-795

>  <Synonyms> (146)
N/A

>  <Target> (146)
Autophagy,I¦ÊB/IKK,PDPK1,TBK1

>  <Form> (146)
free base

>  <CAS> (146)
702675-74-9

>  <URL> (146)
http://selleckchem.com/products/bx-795.html

$$$$
Dalcetrapib£¨JTT-705£©.cdx
csChFnd80/08022310232D

 27 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (147)
565

>  <Formula> (147)
C23H35NO2S

>  <MolWeight> (147)
389.5945

>  <Cat> (147)
S2772

>  <Name> (147)
Dalcetrapib (JTT-705)

>  <Synonyms> (147)
RO4607381

>  <Target> (147)
CETP

>  <Form> (147)
free base

>  <CAS> (147)
211513-37-0

>  <URL> (147)
http://selleckchem.com/products/dalcetrapib-jtt-705.html

$$$$
CUDC-907.cdx
csChFnd80/08022310232D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (148)
569

>  <Formula> (148)
C23H24N8O4S

>  <MolWeight> (148)
508.55286

>  <Cat> (148)
S2759

>  <Name> (148)
Fimepinostat (CUDC-907)

>  <Synonyms> (148)
N/A

>  <Target> (148)
Apoptosis related,HDAC,PI3K

>  <Form> (148)
free base

>  <CAS> (148)
1339928-25-4

>  <URL> (148)
http://selleckchem.com/products/pi3k-hdac-inhibitor-i.html

$$$$

csChFnd80/08022310232D

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    8.5921    3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8037    4.2591    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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  6  7  2  0  0  0  0
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  8  9  2  0  0  0  0
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  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 15 20  2  0  0  0  0
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 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 19 21  1  0  0  0  0
  3 12  1  0  0  0  0
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  4 29  1  0  0  0  0
 30 31  1  0  0  0  0
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 31 35  1  0  0  0  0
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 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 37 41  1  0  0  0  0
M  END
>  <Mol_ID> (149)
570

>  <Formula> (149)
C27H33FN6O7

>  <MolWeight> (149)
572.5853232

>  <Cat> (149)
S2769

>  <Name> (149)
Dovitinib (TKI-258) Dilactic Acid

>  <Synonyms> (149)
N/A

>  <Target> (149)
c-Kit,FGFR,FLT3,PDGFR,VEGFR

>  <Form> (149)
Dilactic Acid

>  <CAS> (149)
852433-84-2

>  <URL> (149)
http://selleckchem.com/products/dovitinib.html

$$$$
SB505124.cdx
csChFnd80/08022310232D

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    1.0472    8.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (150)
574

>  <Formula> (150)
C20H21N3O2

>  <MolWeight> (150)
335.39964

>  <Cat> (150)
S2186

>  <Name> (150)
SB505124

>  <Synonyms> (150)
N/A

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

>  <Form> (150)
free base

>  <CAS> (150)
694433-59-5

>  <URL> (150)
http://selleckchem.com/products/sb-505124.html

$$$$
Nocodazole.cdx
csChFnd80/08022310232D

 21 23  0  0  0  0  0  0  0  0999 V2000
   10.5240    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
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  2  0  0  0  0
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 10 11  1  0  0  0  0
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  8 13  2  0  0  0  0
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 14 15  2  0  0  0  0
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 17 18  1  0  0  0  0
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 16 20  1  0  0  0  0
 14 16  1  0  0  0  0
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  2  5  1  0  0  0  0
  4 21  1  0  0  0  0
M  END
>  <Mol_ID> (151)
576

>  <Formula> (151)
C14H11N3O3S

>  <MolWeight> (151)
301.32044

>  <Cat> (151)
S2775

>  <Name> (151)
Nocodazole (R17934)

>  <Synonyms> (151)
Oncodazole, NSC238159

>  <Target> (151)
Apoptosis related,Autophagy,Bcr-Abl,CRISPR/Cas9,Microtubule Associated

>  <Form> (151)
free base

>  <CAS> (151)
31430-18-9

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

$$$$
PF-5274857.cdx
csChFnd80/08022310232D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (152)
578

>  <Formula> (152)
C20H25ClN4O3S

>  <MolWeight> (152)
436.9555

>  <Cat> (152)
S2777

>  <Name> (152)
PF-5274857

>  <Synonyms> (152)
N/A

>  <Target> (152)
Hedgehog/Smoothened

>  <Form> (152)
free base

>  <CAS> (152)
1373615-35-0

>  <URL> (152)
http://selleckchem.com/products/pf-5274857.html

$$$$
AZD2014.cdx
csChFnd80/08022310232D

 34 38  0  0  0  0  0  0  0  0999 V2000
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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
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
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 17 18  2  0  0  0  0
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 23 24  1  0  0  0  0
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 28 33  1  6  0  0  0
 12 34  1  6  0  0  0
M  END
>  <Mol_ID> (153)
582

>  <Formula> (153)
C25H30N6O3

>  <MolWeight> (153)
462.5441

>  <Cat> (153)
S2783

>  <Name> (153)
Vistusertib (AZD2014)

>  <Synonyms> (153)
N/A

>  <Target> (153)
Apoptosis related,Autophagy,mTOR

>  <Form> (153)
free base

>  <CAS> (153)
1009298-59-2

>  <URL> (153)
http://selleckchem.com/products/azd2014.html

$$$$
Torcetrapib.cdx
csChFnd80/08022310232D

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    3.6458   10.5219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  1  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  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 20  1  1  0  0  0
  6 21  1  1  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
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 33 28  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 34 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (154)
588

>  <Formula> (154)
C26H25F9N2O4

>  <MolWeight> (154)
600.4733288

>  <Cat> (154)
S2792

>  <Name> (154)
Torcetrapib

>  <Synonyms> (154)
CP-529414

>  <Target> (154)
CETP

>  <Form> (154)
free base

>  <CAS> (154)
262352-17-0

>  <URL> (154)
http://selleckchem.com/products/torcetrapib-cp-529414.html

$$$$
VU 0357121.cdx
csChFnd80/08022310232D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0411    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.0024    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
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 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (155)
598

>  <Formula> (155)
C17H17F2NO2

>  <MolWeight> (155)
305.3191864

>  <Cat> (155)
S2795

>  <Name> (155)
VU 0357121

>  <Synonyms> (155)
N/A

>  <Target> (155)
GluR

>  <Form> (155)
free base

>  <CAS> (155)
433967-28-3

>  <URL> (155)
http://selleckchem.com/products/vu-0357121.html

$$$$
Hydroxyecdysone.cdx
csChFnd80/08022310232D

 36 39  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
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 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 12  1  0  0  0  0
  1 18  1  1  0  0  0
  5 19  1  1  0  0  0
  4 20  1  1  0  0  0
 12 21  1  1  0  0  0
  7 22  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 11 32  1  6  0  0  0
 10 33  1  6  0  0  0
  2 34  1  1  0  0  0
 23 35  1  6  0  0  0
 23 36  1  0  0  0  0
M  END
>  <Mol_ID> (156)
600

>  <Formula> (156)
C27H44O7

>  <MolWeight> (156)
480.63406

>  <Cat> (156)
S2417

>  <Name> (156)
20-Hydroxyecdysone

>  <Synonyms> (156)
Ecdysterone, 20E, B-ecdysone, Commisterone, Crustecdysone

>  <Target> (156)
ADC Cytotoxin,Caspase

>  <Form> (156)
free base

>  <CAS> (156)
5289-74-7

>  <URL> (156)
http://selleckchem.com/products/20-hydroxyecdysone.html

$$$$
Synephrine hydrochloride.cdx
csChFnd80/08022310232D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.5736    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3654    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4149    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6231    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8314    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8417    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
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (157)
601

>  <Formula> (157)
C9H14ClNO2

>  <MolWeight> (157)
203.66596

>  <Cat> (157)
S2438

>  <Name> (157)
Synephrine HCl

>  <Synonyms> (157)
N/A

>  <Target> (157)
Adrenergic Receptor

>  <Form> (157)
Hydrochloride

>  <CAS> (157)
5985-28-4

>  <URL> (157)
http://selleckchem.com/products/synephrine-hcl.html

$$$$
Sirtinol.cdx
csChFnd80/08022310232D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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C26H22N2O2

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>  <Name> (158)
Sirtinol

>  <Synonyms> (158)
N/A

>  <Target> (158)
Sirtuin

>  <Form> (158)
free base

>  <CAS> (158)
410536-97-9

>  <URL> (158)
http://selleckchem.com/products/sirtinol.html

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604

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C26H32N2O

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388.54508

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Galeterone

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TOK-001

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Androgen Receptor,P450 (e.g. CYP17)

>  <Form> (159)
free base

>  <CAS> (159)
851983-85-2

>  <URL> (159)
http://selleckchem.com/products/galeterone-tok-001.html

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csChFnd80/08022310232D

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Ipatasertib (GDC-0068)

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RG7440

>  <Target> (160)
Akt

>  <Form> (160)
free base

>  <CAS> (160)
1001264-89-6

>  <URL> (160)
http://selleckchem.com/products/gdc-0068.html

$$$$
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1195765-45-7

>  <URL> (161)
http://selleckchem.com/products/dabrafenib-gsk2118436.html

$$$$
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>  <Mol_ID> (162)
612

>  <Formula> (162)
C24H15F3N4O

>  <MolWeight> (162)
432.3973096

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S2817

>  <Name> (162)
Torin 2

>  <Synonyms> (162)
N/A

>  <Target> (162)
Apoptosis related,ATM/ATR,Autophagy,DNA-PK,mTOR

>  <Form> (162)
free base

>  <CAS> (162)
1223001-51-1

>  <URL> (162)
http://selleckchem.com/products/torin-2.html

$$$$
BYL-719.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (163)
613

>  <Formula> (163)
C19H22F3N5O2S

>  <MolWeight> (163)
441.4704896

>  <Cat> (163)
S2814

>  <Name> (163)
Alpelisib (BYL719)

>  <Synonyms> (163)
N/A

>  <Target> (163)
PI3K

>  <Form> (163)
free base

>  <CAS> (163)
1217486-61-7

>  <URL> (163)
http://selleckchem.com/products/byl719.html

$$$$
CEP33779.cdx
csChFnd80/08022310232D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (164)
615

>  <Formula> (164)
C24H26N6O2S

>  <MolWeight> (164)
462.56724

>  <Cat> (164)
S2806

>  <Name> (164)
CEP-33779

>  <Synonyms> (164)
N/A

>  <Target> (164)
JAK

>  <Form> (164)
free base

>  <CAS> (164)
1257704-57-6

>  <URL> (164)
http://selleckchem.com/products/cep33779.html

$$$$
Pravastatin sodium.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (165)
617

>  <Formula> (165)
C23H35NaO7

>  <MolWeight> (165)
446.50957

>  <Cat> (165)
S3036

>  <Name> (165)
Pravastatin sodium

>  <Synonyms> (165)
CS-514 Sodium

>  <Target> (165)
HMG-CoA Reductase

>  <Form> (165)
sodium

>  <CAS> (165)
81131-70-6

>  <URL> (165)
http://selleckchem.com/products/pravastatin-pravachol.html

$$$$
Quercetin.cdx
csChFnd80/08022310232D

 22 24  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (166)
620

>  <Formula> (166)
C15H10O7

>  <MolWeight> (166)
302.2357

>  <Cat> (166)
S2391

>  <Name> (166)
Quercetin (NSC 9221)

>  <Synonyms> (166)
Sophoretin, C.I. 75720

>  <Target> (166)
Apoptosis related,Autophagy,Mitophagy,PI3K,PKC,Sirtuin,Src

>  <Form> (166)
Free Base

>  <CAS> (166)
117-39-5

>  <URL> (166)
http://selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Naringenin.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (167)
623

>  <Formula> (167)
C15H12O5

>  <MolWeight> (167)
272.25278

>  <Cat> (167)
S2394

>  <Name> (167)
Naringenin

>  <Synonyms> (167)
NSC 34875, S-Dihydrogenistein, NSC 11855, Salipurol

>  <Target> (167)
P450 (e.g. CYP17)

>  <Form> (167)
free base

>  <CAS> (167)
480-41-1

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

$$$$
E7080.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (168)
636

>  <Formula> (168)
C21H19ClN4O4

>  <MolWeight> (168)
426.85296

>  <Cat> (168)
S1164

>  <Name> (168)
Lenvatinib (E7080)

>  <Synonyms> (168)
N/A

>  <Target> (168)
c-Kit,c-RET,FGFR,PDGFR,VEGFR

>  <Form> (168)
free base

>  <CAS> (168)
417716-92-8

>  <URL> (168)
http://selleckchem.com/products/E7080.html

$$$$
Biotin.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (169)
638

>  <Formula> (169)
C10H16N2O3S

>  <MolWeight> (169)
244.31064

>  <Cat> (169)
S3130

>  <Name> (169)
Biotin (Vitamin B7)

>  <Synonyms> (169)
N/A

>  <Target> (169)
Dyes,Vitamin

>  <Form> (169)
free base

>  <CAS> (169)
58-85-5

>  <URL> (169)
http://selleckchem.com/products/biotin-vitamin-b7.html

$$$$
GSK 1292263.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (170)
643

>  <Formula> (170)
C23H28N4O4S

>  <MolWeight> (170)
456.55782

>  <Cat> (170)
S2149

>  <Name> (170)
GSK1292263

>  <Synonyms> (170)
N/A

>  <Target> (170)
GPR

>  <Form> (170)
free base

>  <CAS> (170)
1032823-75-8

>  <URL> (170)
http://selleckchem.com/products/GSK1292263.html

$$$$
LDE225.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (171)
647

>  <Formula> (171)
C26H26F3N3O3

>  <MolWeight> (171)
485.4981496

>  <Cat> (171)
S2151

>  <Name> (171)
Sonidegib (NVP-LDE225)

>  <Synonyms> (171)
Erismodegib

>  <Target> (171)
Hedgehog/Smoothened

>  <Form> (171)
free base

>  <CAS> (171)
956697-53-3

>  <URL> (171)
http://selleckchem.com/products/LDE225(NVP-LDE225).html

$$$$
raf265.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (172)
651

>  <Formula> (172)
C24H16F6N6O

>  <MolWeight> (172)
518.4138592

>  <Cat> (172)
S2161

>  <Name> (172)
RAF265 (CHIR-265)

>  <Synonyms> (172)
N/A

>  <Target> (172)
Apoptosis related,Raf,VEGFR

>  <Form> (172)
free base

>  <CAS> (172)
927880-90-8

>  <URL> (172)
http://selleckchem.com/products/RAF265(CHIR-265).html

$$$$

csChFnd80/08022310232D

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>  <Mol_ID> (173)
652

>  <Formula> (173)
C24H30ClN3O5

>  <MolWeight> (173)
475.9651

>  <Cat> (173)
S2170

>  <Name> (173)
Givinostat (ITF2357)

>  <Synonyms> (173)
N/A

>  <Target> (173)
HDAC

>  <Form> (173)
Chloride

>  <CAS> (173)
732302-99-7

>  <URL> (173)
http://selleckchem.com/products/ITF2357(Givinostat).html

$$$$
Daphnetin.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (174)
653

>  <Formula> (174)
C9H6O4

>  <MolWeight> (174)
178.14154

>  <Cat> (174)
S2554

>  <Name> (174)
Daphnetin

>  <Synonyms> (174)
N/A

>  <Target> (174)
EGFR,PKA,PKC

>  <Form> (174)
free base

>  <CAS> (174)
486-35-1

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

$$$$
LY2784544.cdx
csChFnd80/08022310232D

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>  <Target> (175)
JAK

>  <Form> (175)
free base

>  <CAS> (175)
1229236-86-5

>  <URL> (175)
http://selleckchem.com/products/LY2784544.html

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>  <Mol_ID> (176)
665

>  <Formula> (176)
C29H43NO4S

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>  <Cat> (176)
S2187

>  <Name> (176)
Avasimibe (CI-1011)

>  <Synonyms> (176)
PD-148515

>  <Target> (176)
Acyltransferase,P450 (e.g. CYP17)

>  <Form> (176)
free base

>  <CAS> (176)
166518-60-1

>  <URL> (176)
http://selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
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>  <Mol_ID> (177)
671

>  <Formula> (177)
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>  <Cat> (177)
S2201

>  <Name> (177)
BMS-794833

>  <Synonyms> (177)
N/A

>  <Target> (177)
c-Met,RON,VEGFR

>  <Form> (177)
free base

>  <CAS> (177)
1174046-72-0

>  <URL> (177)
http://selleckchem.com/products/BMS-794833.html

$$$$
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M  END
>  <Mol_ID> (178)
672

>  <Formula> (178)
C26H20F3N7O

>  <MolWeight> (178)
503.4785096

>  <Cat> (178)
S2202

>  <Name> (178)
NVP-BHG712

>  <Synonyms> (178)
N/A

>  <Target> (178)
Bcr-Abl,Ephrin receptor,Raf,Src

>  <Form> (178)
free base

>  <CAS> (178)
940310-85-0

>  <URL> (178)
http://selleckchem.com/products/NVP-BHG712.html

$$$$
PIK 293.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (179)
674

>  <Formula> (179)
C22H19N7O

>  <MolWeight> (179)
397.43256

>  <Cat> (179)
S2207

>  <Name> (179)
PIK-293

>  <Synonyms> (179)
N/A

>  <Target> (179)
PI3K

>  <Form> (179)
free base

>  <CAS> (179)
900185-01-5

>  <URL> (179)
http://selleckchem.com/products/PIK-293.html

$$$$
PP442.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (180)
680

>  <Formula> (180)
C16H16N6O

>  <MolWeight> (180)
308.33784

>  <Cat> (180)
S2218

>  <Name> (180)
Torkinib (PP242)

>  <Synonyms> (180)
N/A

>  <Target> (180)
Apoptosis related,Autophagy,Mitophagy,mTOR

>  <Form> (180)
free base

>  <CAS> (180)
1092351-67-1

>  <URL> (180)
http://selleckchem.com/products/PP242.html

$$$$
SB 590885.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (181)
682

>  <Formula> (181)
C27H27N5O2

>  <MolWeight> (181)
453.53558

>  <Cat> (181)
S2220

>  <Name> (181)
SB590885

>  <Synonyms> (181)
N/A

>  <Target> (181)
Raf

>  <Form> (181)
free base

>  <CAS> (181)
405554-55-4

>  <URL> (181)
http://selleckchem.com/products/SB590885.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (182)
683

>  <Formula> (182)
C22H18O11

>  <MolWeight> (182)
458.37172

>  <Cat> (182)
S2250

>  <Name> (182)
(-)-Epigallocatechin Gallate

>  <Synonyms> (182)
EGCG

>  <Target> (182)
DNA Methyltransferase,EGFR,Fatty Acid Synthase,HER2,Telomerase

>  <Form> (182)
free base

>  <CAS> (182)
989-51-5

>  <URL> (182)
http://selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
Andrographolide.cdx
csChFnd80/08022310232D

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 10  4  1  0  0  0  0
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 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
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M  END
>  <Mol_ID> (183)
689

>  <Formula> (183)
C20H30O5

>  <MolWeight> (183)
350.4492

>  <Cat> (183)
S2261

>  <Name> (183)
Andrographolide

>  <Synonyms> (183)
N/A

>  <Target> (183)
NF-¦ÊB

>  <Form> (183)
free base

>  <CAS> (183)
5508-58-7

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

$$$$
Apigenin.cdx
csChFnd80/08022310232D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
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M  END
>  <Mol_ID> (184)
690

>  <Formula> (184)
C15H10O5

>  <MolWeight> (184)
270.2369

>  <Cat> (184)
S2262

>  <Name> (184)
Apigenin (LY 080400)

>  <Synonyms> (184)
NSC 83244

>  <Target> (184)
P450 (e.g. CYP17)

>  <Form> (184)
free base

>  <CAS> (184)
520-36-5

>  <URL> (184)
http://selleckchem.com/products/Apigenin.html

$$$$
Asiatic acid.cdx
csChFnd80/08022310232D

 38 42  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
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 22 18  1  0  0  0  0
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  4 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 21 27  1  6  0  0  0
  3 28  1  6  0  0  0
  2 29  1  1  0  0  0
  3 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
 22 34  1  1  0  0  0
 17 35  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 28 38  1  0  0  0  0
M  END
>  <Mol_ID> (185)
693

>  <Formula> (185)
C30H48O5

>  <MolWeight> (185)
488.69912

>  <Cat> (185)
S2266

>  <Name> (185)
Asiatic Acid

>  <Synonyms> (185)
Dammarolic acid, Asiantic acid

>  <Target> (185)
p38 MAPK

>  <Form> (185)
free base

>  <CAS> (185)
464-92-6

>  <URL> (185)
http://selleckchem.com/products/Asiatic-acid.html

$$$$
Baicalein.cdx
csChFnd80/08022310232D

 20 22  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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    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (186)
694

>  <Formula> (186)
C15H10O5

>  <MolWeight> (186)
270.2369

>  <Cat> (186)
S2268

>  <Name> (186)
Baicalein

>  <Synonyms> (186)
N/A

>  <Target> (186)
P450 (e.g. CYP17),PREP

>  <Form> (186)
free base

>  <CAS> (186)
491-67-8

>  <URL> (186)
http://selleckchem.com/products/Baicalein.html

$$$$
MPEP.cdx
csChFnd80/08022310232D

 15 16  0  0  0  0  0  0  0  0999 V2000
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (187)
695

>  <Formula> (187)
C14H11N

>  <MolWeight> (187)
193.24384

>  <Cat> (187)
S2809

>  <Name> (187)
MPEP

>  <Synonyms> (187)
N/A

>  <Target> (187)
GluR

>  <Form> (187)
free base

>  <CAS> (187)
96206-92-7

>  <URL> (187)
http://selleckchem.com/products/mpep.html

$$$$
Cryptotanshinone.cdx
csChFnd80/08022310232D

 22 25  0  0  0  0  0  0  0  0999 V2000
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    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  1  0  0  0
M  END
>  <Mol_ID> (188)
706

>  <Formula> (188)
C19H20O3

>  <MolWeight> (188)
296.3603

>  <Cat> (188)
S2285

>  <Name> (188)
Cryptotanshinone

>  <Synonyms> (188)
Tanshinone C

>  <Target> (188)
Apoptosis related,Autophagy,STAT

>  <Form> (188)
free base

>  <CAS> (188)
35825-57-1

>  <URL> (188)
http://selleckchem.com/products/Cryptotanshinone.html

$$$$
Fisetin.cdx
csChFnd80/08022310232D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
>  <Mol_ID> (189)
715

>  <Formula> (189)
C15H10O6

>  <MolWeight> (189)
286.2363

>  <Cat> (189)
S2298

>  <Name> (189)
Fisetin

>  <Synonyms> (189)
N/A

>  <Target> (189)
Sirtuin

>  <Form> (189)
free base

>  <CAS> (189)
528-48-3

>  <URL> (189)
http://selleckchem.com/products/Fisetin(Fustel).html

$$$$
Tolbutamide.cdx
csChFnd80/08022310232D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  4 11  1  0  0  0  0
 12 13  2  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
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (190)
722

>  <Formula> (190)
C12H18N2O3S

>  <MolWeight> (190)
270.34792

>  <Cat> (190)
S2443

>  <Name> (190)
Tolbutamide?(HLS 831)

>  <Synonyms> (190)
HLS 831

>  <Target> (190)
Potassium Channel

>  <Form> (190)
free base

>  <CAS> (190)
64-77-7

>  <URL> (190)
http://selleckchem.com/products/tolbutamide.html

$$$$
Hesperetin.cdx
csChFnd80/08022310232D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (191)
723

>  <Formula> (191)
C16H14O6

>  <MolWeight> (191)
302.27876

>  <Cat> (191)
S2308

>  <Name> (191)
Hesperetin

>  <Synonyms> (191)
N/A

>  <Target> (191)
Histamine Receptor,TGF-beta/Smad

>  <Form> (191)
free base

>  <CAS> (191)
520-33-2

>  <URL> (191)
http://selleckchem.com/products/Hesperetin.html

$$$$
Honokiol.cdx
csChFnd80/08022310232D

 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> (192)
725

>  <Formula> (192)
C18H18O2

>  <MolWeight> (192)
266.33432

>  <Cat> (192)
S2310

>  <Name> (192)
Honokiol (NSC 293100)

>  <Synonyms> (192)
N/A

>  <Target> (192)
Akt,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,Autophagy,HCV,MEK

>  <Form> (192)
free base

>  <CAS> (192)
35354-74-6

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

$$$$
Indole-3-carbinol.cdx
csChFnd80/08022310232D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.7563    0.2674    0.0000 N   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
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398    4.2218    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (193)
728

>  <Formula> (193)
C9H9NO

>  <MolWeight> (193)
147.17386

>  <Cat> (193)
S2313

>  <Name> (193)
Indole-3-carbinol

>  <Synonyms> (193)
N/A

>  <Target> (193)
NF-¦ÊB

>  <Form> (193)
free base

>  <CAS> (193)
700-06-1

>  <URL> (193)
http://selleckchem.com/products/Indole-3-carbinol.html

$$$$
Kaempferol.cdx
csChFnd80/08022310232D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
  7 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (194)
729

>  <Formula> (194)
C15H10O6

>  <MolWeight> (194)
286.2363

>  <Cat> (194)
S2314

>  <Name> (194)
Kaempferol (NSC 407289)

>  <Synonyms> (194)
Robigenin

>  <Target> (194)
Estrogen/progestogen Receptor,Fatty Acid Synthase

>  <Form> (194)
free base

>  <CAS> (194)
520-18-3

>  <URL> (194)
http://selleckchem.com/products/Kaempferol.html

$$$$
Magnolol.cdx
csChFnd80/08022310232D

 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
    2.0976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    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
    6.2927    6.0496    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
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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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  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
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (195)
734

>  <Formula> (195)
C18H18O2

>  <MolWeight> (195)
266.33432

>  <Cat> (195)
S2321

>  <Name> (195)
Magnolol

>  <Synonyms> (195)
NSC 293099

>  <Target> (195)
Fungal,NF-¦ÊB

>  <Form> (195)
free base

>  <CAS> (195)
528-43-8

>  <URL> (195)
http://selleckchem.com/products/Magnolol(2,2-Bichavicol).html

$$$$
Naringin.cdx
csChFnd80/08022310232D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.1009    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7382    7.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507    7.9680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9507    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    5.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4879    2.4207    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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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 26 30  1  6  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 23 35  1  1  0  0  0
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 31 37  1  6  0  0  0
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 24 40  1  6  0  0  0
 35 41  1  0  0  0  0
M  END
>  <Mol_ID> (196)
740

>  <Formula> (196)
C27H32O14

>  <MolWeight> (196)
580.53458

>  <Cat> (196)
S2329

>  <Name> (196)
Naringin

>  <Synonyms> (196)
Naringoside

>  <Target> (196)
P450 (e.g. CYP17)

>  <Form> (196)
free base

>  <CAS> (196)
10236-47-2

>  <URL> (196)
http://selleckchem.com/products/Naringin(Naringoside).html

$$$$
Parthenolide.cdx
csChFnd80/08022310232D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  5  6  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
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  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (197)
749

>  <Formula> (197)
C15H20O3

>  <MolWeight> (197)
248.3175

>  <Cat> (197)
S2341

>  <Name> (197)
(-)-Parthenolide

>  <Synonyms> (197)
N/A

>  <Target> (197)
HDAC,MDM2/MDMX,NF-¦ÊB,p53

>  <Form> (197)
free base

>  <CAS> (197)
20554-84-1

>  <URL> (197)
http://selleckchem.com/products/Parthenolide((-)-Parthenolide).html

$$$$
Phloretin.cdx
csChFnd80/08022310232D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (198)
750

>  <Formula> (198)
C15H14O5

>  <MolWeight> (198)
274.26866

>  <Cat> (198)
S2342

>  <Name> (198)
Phloretin (RJC 02792)

>  <Synonyms> (198)
NSC 407292, Dihydronaringenin

>  <Target> (198)
SGLT

>  <Form> (198)
free base

>  <CAS> (198)
60-82-2

>  <URL> (198)
http://selleckchem.com/products/Phloretin(Dihydronaringenin).html

$$$$
Phlorizin.cdx
csChFnd80/08022310232D

 31 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1202    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  1  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13  5  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 16 24  1  1  0  0  0
 14 25  1  1  0  0  0
 17 26  1  6  0  0  0
 15 27  1  6  0  0  0
 22 28  1  0  0  0  0
  7 29  2  0  0  0  0
  3 30  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
>  <Mol_ID> (199)
751

>  <Formula> (199)
C21H24O10

>  <MolWeight> (199)
436.40926

>  <Cat> (199)
S2343

>  <Name> (199)
Phlorizin

>  <Synonyms> (199)
Phloridzin

>  <Target> (199)
ATPase,SGLT

>  <Form> (199)
free base

>  <CAS> (199)
60-81-1

>  <URL> (199)
http://selleckchem.com/products/Phlorizin(Phloridzin).html

$$$$
Piperine.cdx
csChFnd80/08022310232D

 21 23  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
    0.0000    4.9000    0.0000 C   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
    2.4249    4.9000    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
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4870    2.8000    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
    8.4870    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
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (200)
752

>  <Formula> (200)
C17H19NO3

>  <MolWeight> (200)
285.33766

>  <Cat> (200)
S2344

>  <Name> (200)
Piperine

>  <Synonyms> (200)
1-Piperoylpiperidine

>  <Target> (200)
P450 (e.g. CYP17)

>  <Form> (200)
free base

>  <CAS> (200)
94-62-2

>  <URL> (200)
http://selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

$$$$
Rutaecarpine.cdx
csChFnd80/08022310232D

 22 26  0  0  0  0  0  0  0  0999 V2000
    5.6805    4.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    2.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    6.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  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 10  1  0  0  0  0
  4 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  5  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 12  1  0  0  0  0
  6 22  2  0  0  0  0
M  END
>  <Mol_ID> (201)
755

>  <Formula> (201)
C18H13N3O

>  <MolWeight> (201)
287.31532

>  <Cat> (201)
S2349

>  <Name> (201)
Rutaecarpine

>  <Synonyms> (201)
Rutecarpine

>  <Target> (201)
COX

>  <Form> (201)
free base

>  <CAS> (201)
84-26-4

>  <URL> (201)
http://selleckchem.com/products/Rutaecarpine(Rutecarpine).html

$$$$
Dihydromyricetin.cdx
csChFnd80/08022310232D

 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
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (202)
759

>  <Formula> (202)
C15H12O8

>  <MolWeight> (202)
320.25098

>  <Cat> (202)
S2399

>  <Name> (202)
Dihydromyricetin

>  <Synonyms> (202)
Ampeloptin

>  <Target> (202)
GABA Receptor,ROS

>  <Form> (202)
free base

>  <CAS> (202)
27200-12-0

>  <URL> (202)
http://selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Sodium Danshensu.cdx
csChFnd80/08022310232D

 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
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0160    2.2244    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (203)
760

>  <Formula> (203)
C9H9NaO5

>  <MolWeight> (203)
220.15453

>  <Cat> (203)
S2401

>  <Name> (203)
Sodium Danshensu

>  <Synonyms> (203)
N/A

>  <Target> (203)
P450 (e.g. CYP17)

>  <Form> (203)
Sodium Salt

>  <CAS> (203)
67920-52-9

>  <URL> (203)
http://selleckchem.com/products/Sodium-Danshensu.html

$$$$
Chrysophanic acid.cdx
csChFnd80/08022310232D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   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
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  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
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (204)
763

>  <Formula> (204)
C15H10O4

>  <MolWeight> (204)
254.2375

>  <Cat> (204)
S2406

>  <Name> (204)
Chrysophanic Acid

>  <Synonyms> (204)
Chrysophanol

>  <Target> (204)
EGFR,mTOR

>  <Form> (204)
free base

>  <CAS> (204)
481-74-3

>  <URL> (204)
http://selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Curcumol.cdx
csChFnd80/08022310232D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2570    4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    3.2741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3515    2.4012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    3.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    5.2355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3515    5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    1.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    3.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    6.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    3.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    4.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  7  1  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  3  1  0  0  0  0
  1 11  2  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 17  1  6  0  0  0
  6 18  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (205)
764

>  <Formula> (205)
C15H24O2

>  <MolWeight> (205)
236.34986

>  <Cat> (205)
S2407

>  <Name> (205)
Curcumol

>  <Synonyms> (205)
N/A

>  <Target> (205)
JAK

>  <Form> (205)
free base

>  <CAS> (205)
4871-97-0

>  <URL> (205)
http://selleckchem.com/products/Curcumol.html

$$$$
Amfebutamone HCl.cdx
csChFnd80/08022310232D

 17 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.9642    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2667    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    1.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (206)
766

>  <Formula> (206)
C13H19Cl2NO

>  <MolWeight> (206)
276.20206

>  <Cat> (206)
S2452

>  <Name> (206)
Amfebutamone (Bupropion) HCl

>  <Synonyms> (206)
Wellbutrin

>  <Target> (206)
AChR,Dopamine Receptor

>  <Form> (206)
Hydrochloride

>  <CAS> (206)
31677-93-7

>  <URL> (206)
http://selleckchem.com/products/Amfebutamone-hydrochloride(Bupropion).html

$$$$
Clonidine HCl.cdx
csChFnd80/08022310232D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.5191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    2.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    4.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
M  END
>  <Mol_ID> (207)
772

>  <Formula> (207)
C9H10Cl3N3

>  <MolWeight> (207)
266.5548

>  <Cat> (207)
S2458

>  <Name> (207)
Clonidine HCl

>  <Synonyms> (207)
Kapvay

>  <Target> (207)
Adrenergic Receptor,Autophagy

>  <Form> (207)
Hydrochloride

>  <CAS> (207)
4205-91-8

>  <URL> (207)
http://selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

$$$$
TG1012009.cdx
csChFnd80/08022310232D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.8371    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.0927    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
    0.0000    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1529    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1529    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7860    6.2879    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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  2  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  2  0  0  0  0
  8 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  8  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (208)
788

>  <Formula> (208)
C26H35N7O2S

>  <MolWeight> (208)
509.6668

>  <Cat> (208)
S2692

>  <Name> (208)
TG101209

>  <Synonyms> (208)
N/A

>  <Target> (208)
c-RET,FLT3,JAK

>  <Form> (208)
free base

>  <CAS> (208)
936091-14-4

>  <URL> (208)
http://selleckchem.com/products/tg101209.html

$$$$
WAY362450.cdx
csChFnd80/08022310232D

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    2.6781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9778    3.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 20  1  0  0  0  0
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 30 24  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
M  END
>  <Mol_ID> (209)
789

>  <Formula> (209)
C25H24F2N2O3

>  <MolWeight> (209)
438.4664664

>  <Cat> (209)
S2694

>  <Name> (209)
Turofexorate Isopropyl (XL335)

>  <Synonyms> (209)
Fxr 450

>  <Target> (209)
FXR

>  <Form> (209)
free base

>  <CAS> (209)
629664-81-9

>  <URL> (209)
http://selleckchem.com/products/way-362450.html

$$$$
nateglinide.cdx
csChFnd80/08022310232D

 23 24  0  0  0  0  0  0  0  0999 V2000
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 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 15  1  0  0  0  0
M  END
>  <Mol_ID> (210)
796

>  <Formula> (210)
C19H27NO3

>  <MolWeight> (210)
317.42258

>  <Cat> (210)
S2489

>  <Name> (210)
Nateglinide

>  <Synonyms> (210)
Starlix,A-4166,SDZ DJN 608

>  <Target> (210)
Potassium Channel

>  <Form> (210)
free base

>  <CAS> (210)
105816-04-4

>  <URL> (210)
http://selleckchem.com/products/Nateglinide(Starlix).html

$$$$
Olanzapine.cdx
csChFnd80/08022310232D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.2342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042    2.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8146    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    4.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384    4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572    7.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    7.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536    5.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  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  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (211)
799

>  <Formula> (211)
C17H20N4S

>  <MolWeight> (211)
312.4325

>  <Cat> (211)
S2493

>  <Name> (211)
Olanzapine

>  <Synonyms> (211)
LY170053,Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera

>  <Target> (211)
5-HT Receptor,Dopamine Receptor

>  <Form> (211)
free base

>  <CAS> (211)
132539-06-1

>  <URL> (211)
http://selleckchem.com/products/Olanzapine(Zyprexa).html

$$$$
Ozagrel.cdx
csChFnd80/08022310232D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.6322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  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 17  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (212)
801

>  <Formula> (212)
C13H12N2O2

>  <MolWeight> (212)
228.24658

>  <Cat> (212)
S2496

>  <Name> (212)
Ozagrel

>  <Synonyms> (212)
OKY-046

>  <Target> (212)
P450 (e.g. CYP17),Prostaglandin Receptor

>  <Form> (212)
free base

>  <CAS> (212)
82571-53-7

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

$$$$
GSK2126458.cdx
csChFnd80/08022310232D

 36 40  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
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  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
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 11 16  2  0  0  0  0
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 17 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 33 34  1  0  0  0  0
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  4 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
>  <Mol_ID> (213)
803

>  <Formula> (213)
C25H17F2N5O3S

>  <MolWeight> (213)
505.4959864

>  <Cat> (213)
S2658

>  <Name> (213)
Omipalisib (GSK2126458)

>  <Synonyms> (213)
GSK458

>  <Target> (213)
Autophagy,mTOR,PI3K

>  <Form> (213)
free base

>  <CAS> (213)
1086062-66-9

>  <URL> (213)
http://selleckchem.com/products/gsk2126458.html

$$$$
Rosiglitazone maleate.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (214)
807

>  <Formula> (214)
C22H23N3O7S

>  <MolWeight> (214)
473.49892

>  <Cat> (214)
S2505

>  <Name> (214)
Rosiglitazone (BRL-49653) maleate

>  <Synonyms> (214)
BRL-49653C

>  <Target> (214)
Autophagy,Ferroptosis,PPAR,TRP Channel

>  <Form> (214)
Maleate

>  <CAS> (214)
155141-29-0

>  <URL> (214)
http://selleckchem.com/products/Rosiglitazone-maleate.html

$$$$
CAL-1011.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (215)
833

>  <Formula> (215)
C22H18FN7O

>  <MolWeight> (215)
415.4230232

>  <Cat> (215)
S2226

>  <Name> (215)
Idelalisib

>  <Synonyms> (215)
CAL-101, GS-1101

>  <Target> (215)
Autophagy,PI3K

>  <Form> (215)
free base

>  <CAS> (215)
870281-82-6

>  <URL> (215)
http://selleckchem.com/products/CAL-101.html

$$$$
PIK-294.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (216)
835

>  <Formula> (216)
C28H23N7O2

>  <MolWeight> (216)
489.52792

>  <Cat> (216)
S2227

>  <Name> (216)
PIK-294

>  <Synonyms> (216)
N/A

>  <Target> (216)
PI3K

>  <Form> (216)
free base

>  <CAS> (216)
900185-02-6

>  <URL> (216)
http://selleckchem.com/products/PIK-294.html

$$$$
Telatinib (BAY 57-9352).cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (217)
837

>  <Formula> (217)
C20H16ClN5O3

>  <MolWeight> (217)
409.82574

>  <Cat> (217)
S2231

>  <Name> (217)
Telatinib

>  <Synonyms> (217)
BAY 57-9352

>  <Target> (217)
c-Kit,PDGFR,VEGFR

>  <Form> (217)
free base

>  <CAS> (217)
332012-40-5

>  <URL> (217)
http://selleckchem.com/products/Telatinib-BAY-57-9352.html

$$$$
Neohesperidin.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (218)
838

>  <Formula> (218)
C28H34O15

>  <MolWeight> (218)
610.56056

>  <Cat> (218)
S2332

>  <Name> (218)
Neohesperidin

>  <Synonyms> (218)
NSC 31048

>  <Target> (218)
ROS

>  <Form> (218)
free base

>  <CAS> (218)
13241-33-3

>  <URL> (218)
http://selleckchem.com/products/Neohesperidin.html

$$$$
Phenformin hydrochloride.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (219)
841

>  <Formula> (219)
C10H16ClN5

>  <MolWeight> (219)
241.72054

>  <Cat> (219)
S2542

>  <Name> (219)
Phenformin (NSC-756501) HCl

>  <Synonyms> (219)
Phenethylbiguanide HCl

>  <Target> (219)
AMPK

>  <Form> (219)
Hydrochloride

>  <CAS> (219)
834-28-6

>  <URL> (219)
http://selleckchem.com/products/Phenformin-hydrochloride.html

$$$$
OSI-027.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (220)
846

>  <Formula> (220)
C21H22N6O3

>  <MolWeight> (220)
406.43778

>  <Cat> (220)
S2624

>  <Name> (220)
OSI-027

>  <Synonyms> (220)
ASP4786, CERC 006, AEVI-006

>  <Target> (220)
Autophagy,mTOR

>  <Form> (220)
free base

>  <CAS> (220)
936890-98-1

>  <URL> (220)
http://selleckchem.com/products/OSI027.html

$$$$
PP121.cdx
csChFnd80/08022310232D

 24 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (221)
847

>  <Formula> (221)
C17H17N7

>  <MolWeight> (221)
319.36378

>  <Cat> (221)
S2622

>  <Name> (221)
PP121

>  <Synonyms> (221)
N/A

>  <Target> (221)
Bcr-Abl,DNA-PK,mTOR,PDGFR,Src,VEGFR

>  <Form> (221)
free base

>  <CAS> (221)
1092788-83-4

>  <URL> (221)
http://selleckchem.com/products/PP121.html

$$$$
Cortisone acetate.cdx
csChFnd80/08022310232D

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 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 17 32  1  6  0  0  0
M  END
>  <Mol_ID> (222)
853

>  <Formula> (222)
C23H30O6

>  <MolWeight> (222)
402.4807

>  <Cat> (222)
S2559

>  <Name> (222)
Cortisone acetate

>  <Synonyms> (222)
Cortone,NSC 49420

>  <Target> (222)
Glucocorticoid Receptor

>  <Form> (222)
free base

>  <CAS> (222)
50-04-4

>  <URL> (222)
http://selleckchem.com/products/Cortisone-acetate-Cortone.html

$$$$
Isoprenaline hydrochloride.cdx
csChFnd80/08022310232D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4472    1.4972    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
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  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
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (223)
854

>  <Formula> (223)
C11H18ClNO3

>  <MolWeight> (223)
247.71852

>  <Cat> (223)
S2566

>  <Name> (223)
Isoprenaline (NCI-C55630) HCl

>  <Synonyms> (223)
NCI-c55630,Isoproterenol hydrochloride

>  <Target> (223)
Adrenergic Receptor

>  <Form> (223)
Hydrochloride

>  <CAS> (223)
51-30-9

>  <URL> (223)
http://selleckchem.com/products/Isoprenaline-hydrochloride.html

$$$$
Rosiglitazone.cdx
csChFnd80/08022310232D

 25 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
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    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    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  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.6697    2.8453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0678    2.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    4.0790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4815    4.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    6.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8276    1.6019    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
  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
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (224)
855

>  <Formula> (224)
C18H19N3O3S

>  <MolWeight> (224)
357.42676

>  <Cat> (224)
S2556

>  <Name> (224)
Rosiglitazone (BRL 49653)

>  <Synonyms> (224)
BRL 49653

>  <Target> (224)
Autophagy,Ferroptosis,PPAR,TRP Channel

>  <Form> (224)
Free Base

>  <CAS> (224)
122320-73-4

>  <URL> (224)
http://selleckchem.com/products/Rosiglitazone-Avandia.html

$$$$
BKM-120.cdx
csChFnd80/08022310232D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 O   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
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  8  1  0  0  0  0
 14 18  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 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 18 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 18  1  0  0  0  0
M  END
>  <Mol_ID> (225)
856

>  <Formula> (225)
C18H21F3N6O2

>  <MolWeight> (225)
410.3935496

>  <Cat> (225)
S2247

>  <Name> (225)
Buparlisib (BKM120)

>  <Synonyms> (225)
NVP-BKM120

>  <Target> (225)
Apoptosis related,PI3K

>  <Form> (225)
free base

>  <CAS> (225)
944396-07-0

>  <URL> (225)
http://selleckchem.com/products/BKM-120.html

$$$$
GW3965 hydrochloride.cdx
csChFnd80/08022310232D

 42 44  0  0  0  0  0  0  0  0999 V2000
    3.6247    8.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    6.1449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    6.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    6.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    6.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    6.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    8.2400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    6.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1444    8.2376    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    7.5425    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4867    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2478    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7867    5.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    5.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6867    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    2.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7867    2.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2578    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6202    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9725    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9624    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6001    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1425    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
  4  5  1  0  0  0  0
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  8 40  2  0  0  0  0
  8 41  1  0  0  0  0
M  END
>  <Mol_ID> (226)
858

>  <Formula> (226)
C33H32Cl2F3NO3

>  <MolWeight> (226)
618.5132896

>  <Cat> (226)
S2630

>  <Name> (226)
GW3965 HCl

>  <Synonyms> (226)
N/A

>  <Target> (226)
Liver X Receptor

>  <Form> (226)
hydrochloride

>  <CAS> (226)
405911-17-3

>  <URL> (226)
http://selleckchem.com/products/gw3965.html

$$$$
LY2157299.cdx
csChFnd80/08022310232D

 28 32  0  0  0  0  0  0  0  0999 V2000
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    2.4207    2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1262    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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TGF-beta/Smad

>  <Form> (227)
free base

>  <CAS> (227)
700874-72-2

>  <URL> (227)
http://selleckchem.com/products/ly2157299.html

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>  <Synonyms> (228)
KDS-4103

>  <Target> (228)
FAAH

>  <Form> (228)
free base

>  <CAS> (228)
546141-08-6

>  <URL> (228)
http://selleckchem.com/products/urb597.html

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>  <Formula> (229)
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>  <MolWeight> (229)
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>  <Cat> (229)
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CCT128930

>  <Synonyms> (229)
N/A

>  <Target> (229)
Akt,Apoptosis related,Autophagy

>  <Form> (229)
free base

>  <CAS> (229)
885499-61-6

>  <URL> (229)
http://selleckchem.com/products/cct128930.html

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>  <Synonyms> (230)
N/A

>  <Target> (230)
PI3K

>  <Form> (230)
free base

>  <CAS> (230)
1166227-08-2

>  <URL> (230)
http://selleckchem.com/products/a66.html

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>  <Synonyms> (231)
N/A

>  <Target> (231)
Akt,CDK,PKA

>  <Form> (231)
free base

>  <CAS> (231)
552325-73-2

>  <URL> (231)
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>  <Mol_ID> (237)
882

>  <Formula> (237)
C23H27F3N4O3

>  <MolWeight> (237)
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>  <Cat> (237)
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>  <Name> (237)
SNX-2112 (PF-04928473)

>  <Synonyms> (237)
N/A

>  <Target> (237)
HSP (HSP90)

>  <Form> (237)
free base

>  <CAS> (237)
908112-43-6

>  <URL> (237)
http://selleckchem.com/products/snx-2112.html

$$$$
WAY-600.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (238)
883

>  <Formula> (238)
C28H30N8O

>  <MolWeight> (238)
494.5908

>  <Cat> (238)
S2689

>  <Name> (238)
WAY-600

>  <Synonyms> (238)
N/A

>  <Target> (238)
mTOR

>  <Form> (238)
free base

>  <CAS> (238)
1062159-35-6

>  <URL> (238)
http://selleckchem.com/products/way-600.html

$$$$
WYE125132.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (239)
884

>  <Formula> (239)
C27H33N7O4

>  <MolWeight> (239)
519.59542

>  <Cat> (239)
S2661

>  <Name> (239)
WYE-125132 (WYE-132)

>  <Synonyms> (239)
N/A

>  <Target> (239)
mTOR

>  <Form> (239)
free base

>  <CAS> (239)
1144068-46-1

>  <URL> (239)
http://selleckchem.com/products/wye-125132.html

$$$$
Suplatast tosylate.cdx
csChFnd80/08022310232D

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889

>  <Formula> (240)
C23H33NO7S2

>  <MolWeight> (240)
499.64062

>  <Cat> (240)
S2015

>  <Name> (240)
Suplatast Tosylate

>  <Synonyms> (240)
IPD-1151T, Suplatast Tosilate

>  <Target> (240)
Interleukins

>  <Form> (240)
Tosylate

>  <CAS> (240)
94055-76-2

>  <URL> (240)
http://selleckchem.com/products/suplatast-tosilate.html

$$$$
untitled.cdx
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C25H26ClN5O3

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S1012

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BMS-536924

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CS-0117

>  <Target> (241)
IGF-1R

>  <Form> (241)
free base

>  <CAS> (241)
468740-43-4

>  <URL> (241)
http://selleckchem.com/products/BMS-536924.html

$$$$
937174-76-0.cdx
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892

>  <Formula> (242)
C21H27N7O3

>  <MolWeight> (242)
425.48418

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>  <Synonyms> (242)
N/A

>  <Target> (242)
Akt,AMPK,Autophagy,DAPK,PKA,PKC,STING,ULK

>  <Form> (242)
free base

>  <CAS> (242)
937174-76-0

>  <URL> (242)
http://selleckchem.com/products/GSK690693.html

$$$$
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893

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C26H32F2O7

>  <MolWeight> (243)
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>  <Cat> (243)
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>  <Name> (243)
Fluocinonide

>  <Synonyms> (243)
Vanos,nsc 101791

>  <Target> (243)
Glucocorticoid Receptor

>  <Form> (243)
free base

>  <CAS> (243)
356-12-7

>  <URL> (243)
http://selleckchem.com/products/Fluocinonide(Vanos).html

$$$$
Curcumin.cdx
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 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (244)
895

>  <Formula> (244)
C21H20O6

>  <MolWeight> (244)
368.3799

>  <Cat> (244)
S1848

>  <Name> (244)
Curcumin

>  <Synonyms> (244)
Diferuloylmethane, Natural Yellow 3, Turmeric yellow

>  <Target> (244)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Ferroptosis,HCV,HDAC,Histone Acetyltransferase,HIV,Influenza Virus,NF-¦ÊB,Nrf2

>  <Form> (244)
free base

>  <CAS> (244)
458-37-7

>  <URL> (244)
http://selleckchem.com/products/Curcumin.html

$$$$
Prednisolone acetate.cdx
csChFnd80/08022310232D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5737    6.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2025    8.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (245)
898

>  <Formula> (245)
C23H30O6

>  <MolWeight> (245)
402.4807

>  <Cat> (245)
S2570

>  <Name> (245)
Prednisolone Acetate

>  <Synonyms> (245)
Omnipred,Prednisolone-21-acetate

>  <Target> (245)
Glucocorticoid Receptor

>  <Form> (245)
free base

>  <CAS> (245)
52-21-1

>  <URL> (245)
http://selleckchem.com/products/Prednisolone-acetate-Omnipred.html

$$$$
Clinofbrate.cdx
csChFnd80/08022310232D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.9425    6.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3673    6.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549    7.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5798    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7922    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7922    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5798    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7300    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7300    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2086    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   14.2111    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3038    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4211    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    1.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8803    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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 13  8  1  0  0  0  0
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 17 18  2  0  0  0  0
 18  7  1  0  0  0  0
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M  END
>  <Mol_ID> (246)
900

>  <Formula> (246)
C28H36O6

>  <MolWeight> (246)
468.58184

>  <Cat> (246)
S2664

>  <Name> (246)
Clinofibrate

>  <Synonyms> (246)
N/A

>  <Target> (246)
HMG-CoA Reductase

>  <Form> (246)
free base

>  <CAS> (246)
30299-08-2

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

$$$$
ICG001.cdx
csChFnd80/08022310232D

 42 47  0  0  0  0  0  0  0  0999 V2000
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    9.6826    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8909   11.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7364    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9446    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0453    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    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
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 20 13  1  0  0  0  0
 14 21  2  0  0  0  0
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 19 23  2  0  0  0  0
 18 24  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
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 33 34  2  0  0  0  0
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 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
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M  END
>  <Mol_ID> (247)
902

>  <Formula> (247)
C33H32N4O4

>  <MolWeight> (247)
548.63158

>  <Cat> (247)
S2662

>  <Name> (247)
Foscenvivint (ICG-001)

>  <Synonyms> (247)
N/A

>  <Target> (247)
Apoptosis related,Epigenetic Reader Domain,Wnt/beta-catenin

>  <Form> (247)
free base

>  <CAS> (247)
780757-88-2 (relative stereochemistry); 847591-62-2 (absolute stereochemistry)

>  <URL> (247)
http://selleckchem.com/products/icg-001.html

$$$$
PF3845.cdx
csChFnd80/08022310232D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (252)
921

>  <Formula> (252)
C15H19N7O3S

>  <MolWeight> (252)
377.42146

>  <Cat> (252)
S2699

>  <Name> (252)
CH5132799

>  <Synonyms> (252)
MEN1611, PA799

>  <Target> (252)
PI3K

>  <Form> (252)
free base

>  <CAS> (252)
1007207-67-1

>  <URL> (252)
http://selleckchem.com/products/ch5132799.html

$$$$
GDC 0980.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (253)
922

>  <Formula> (253)
C23H30N8O3S

>  <MolWeight> (253)
498.6011

>  <Cat> (253)
S2696

>  <Name> (253)
Apitolisib (GDC-0980)

>  <Synonyms> (253)
RG7422, GNE 390

>  <Target> (253)
Apoptosis related,Autophagy,mTOR,PI3K

>  <Form> (253)
free base

>  <CAS> (253)
1032754-93-0

>  <URL> (253)
http://selleckchem.com/products/GDC-0980-RG7422.html

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/08022310232D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.0404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9618    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8229    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9229    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (254)
925

>  <Formula> (254)
C24H26N2O4

>  <MolWeight> (254)
406.47424

>  <Cat> (254)
S1831

>  <Name> (254)
Carvedilol

>  <Synonyms> (254)
BM-14190, SKF 105517

>  <Target> (254)
Adrenergic Receptor

>  <Form> (254)
free base

>  <CAS> (254)
72956-09-3

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

$$$$
Phenylephrine hydrochloride.cdx
csChFnd80/08022310232D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  1  0  0  0
  8 13  1  6  0  0  0
M  END
>  <Mol_ID> (255)
926

>  <Formula> (255)
C9H14ClNO2

>  <MolWeight> (255)
203.66596

>  <Cat> (255)
S2569

>  <Name> (255)
Phenylephrine (NCI-C55641) HCl

>  <Synonyms> (255)
NCI-c55641,Phenylephrine hydrochloride,(R)-(-)-Phenylephrine hydrochloride, L-Phenylephrine hydrochloride

>  <Target> (255)
Adrenergic Receptor

>  <Form> (255)
Hydrochloride

>  <CAS> (255)
61-76-7

>  <URL> (255)
http://selleckchem.com/products/Phenylephrine-hydrochloride.html

$$$$
PH797804.cdx
csChFnd80/08022310232D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (256)
931

>  <Formula> (256)
C22H19BrF2N2O3

>  <MolWeight> (256)
477.2986664

>  <Cat> (256)
S2726

>  <Name> (256)
PH-797804

>  <Synonyms> (256)
N/A

>  <Target> (256)
p38 MAPK

>  <Form> (256)
free base

>  <CAS> (256)
586379-66-0

>  <URL> (256)
http://selleckchem.com/products/ph-797804.html

$$$$
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csChFnd80/08022310232D

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>  <Synonyms> (257)
N/A

>  <Target> (257)
Apoptosis related,GSK-3

>  <Form> (257)
free base

>  <CAS> (257)
264218-23-7

>  <URL> (257)
http://selleckchem.com/products/sb-415286.html

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csChFnd80/08022310232D

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934

>  <Formula> (258)
C15H15N7O

>  <MolWeight> (258)
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>  <Cat> (258)
S2811

>  <Name> (258)
Sapanisertib (MLN0128)

>  <Synonyms> (258)
INK 128,TAK-228

>  <Target> (258)
mTOR

>  <Form> (258)
free base

>  <CAS> (258)
1224844-38-5

>  <URL> (258)
http://selleckchem.com/products/ink128.html

$$$$
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csChFnd80/08022310232D

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946

>  <Formula> (259)
C22H27N5O4

>  <MolWeight> (259)
425.48088

>  <Cat> (259)
S2743

>  <Name> (259)
PF-04691502

>  <Synonyms> (259)
PF4691502

>  <Target> (259)
Akt,Apoptosis related,mTOR,PI3K

>  <Form> (259)
free base

>  <CAS> (259)
1013101-36-4

>  <URL> (259)
http://selleckchem.com/products/pf-04691502.html

$$$$
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csChFnd80/08022310232D

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>  <Formula> (260)
C25H31F3O5S

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>  <Name> (260)
Fluticasone propionate

>  <Synonyms> (260)
CCI-187881

>  <Target> (260)
Glucocorticoid Receptor

>  <Form> (260)
free base

>  <CAS> (260)
80474-14-2

>  <URL> (260)
http://selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

$$$$
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    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  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
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9395    7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0271    6.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3395    7.1974    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3042    6.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5953    8.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3829    8.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3425    7.8198    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  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  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
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 33  1  0  0  0  0
M  END
>  <Mol_ID> (261)
956

>  <Formula> (261)
C27H30Cl2O6

>  <MolWeight> (261)
521.4295

>  <Cat> (261)
S1987

>  <Name> (261)
Mometasone furoate

>  <Synonyms> (261)
SCH-32088,mometasone 17-furoate

>  <Target> (261)
Glucocorticoid Receptor

>  <Form> (261)
Furoate

>  <CAS> (261)
83919-23-7

>  <URL> (261)
http://selleckchem.com/products/mometasone-furoate.html

$$$$
Pyridoxine hydrochloride.cdx
csChFnd80/08022310232D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.6461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    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  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
  2  7  1  0  0  0  0
  9 10  1  0  0  0  0
  3  9  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (262)
958

>  <Formula> (262)
C8H12ClNO3

>  <MolWeight> (262)
205.63878

>  <Cat> (262)
S3113

>  <Name> (262)
Pyridoxine HCl

>  <Synonyms> (262)
Vitamin B6,Pyridoxol hydrochloride

>  <Target> (262)
Vitamin

>  <Form> (262)
Hydrochloride

>  <CAS> (262)
58-56-0

>  <URL> (262)
http://selleckchem.com/products/pyridoxine-hydrochloride.html

$$$$
Clobetasol propionate.cdx
csChFnd80/08022310232D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   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  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  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
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3894    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    8.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2392    5.3326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    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  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  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
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  1  0  0  0
 14 25  1  6  0  0  0
 17 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 16 33  1  6  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  2  0  0  0  0
M  END
>  <Mol_ID> (263)
976

>  <Formula> (263)
C25H32ClFO5

>  <MolWeight> (263)
466.9699832

>  <Cat> (263)
S2584

>  <Name> (263)
Clobetasol propionate

>  <Synonyms> (263)
CGP9555, CCl 4725

>  <Target> (263)
Glucocorticoid Receptor

>  <Form> (263)
free base

>  <CAS> (263)
25122-46-7

>  <URL> (263)
http://selleckchem.com/products/clobetasol-propionate.html

$$$$
Lonidamine.cdx
csChFnd80/08022310232D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    6.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    5.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909    6.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542    7.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    7.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    3.8786    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6556    7.1180    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (264)
977

>  <Formula> (264)
C15H10Cl2N2O2

>  <MolWeight> (264)
321.1581

>  <Cat> (264)
S2610

>  <Name> (264)
Lonidamine (AF-1890)

>  <Synonyms> (264)
Diclondazolic Acid, DICA

>  <Target> (264)
Carbohydrate Metabolism,Others

>  <Form> (264)
free base

>  <CAS> (264)
50264-69-2

>  <URL> (264)
http://selleckchem.com/products/lonidamine.html

$$$$
Pioglitazone.cdx
csChFnd80/08022310232D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.3259    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    0.6425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (265)
981

>  <Formula> (265)
C19H20N2O3S

>  <MolWeight> (265)
356.4387

>  <Cat> (265)
S2590

>  <Name> (265)
Pioglitazone (AD-4833)

>  <Synonyms> (265)
U 72107

>  <Target> (265)
PPAR

>  <Form> (265)
Free Base

>  <CAS> (265)
111025-46-8

>  <URL> (265)
https://www.selleckchem.com/products/pioglitazone.html

$$$$
Idebenone.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (266)
993

>  <Formula> (266)
C19H30O5

>  <MolWeight> (266)
338.4385

>  <Cat> (266)
S2605

>  <Name> (266)
Idebenone

>  <Synonyms> (266)
CV-2619

>  <Target> (266)
ROS

>  <Form> (266)
free base

>  <CAS> (266)
58186-27-9

>  <URL> (266)
http://selleckchem.com/products/idebenone.html

$$$$
Memantine HCl.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (267)
1004

>  <Formula> (267)
C12H22ClN

>  <MolWeight> (267)
215.76278

>  <Cat> (267)
S2043

>  <Name> (267)
Memantine HCl

>  <Synonyms> (267)
N/A

>  <Target> (267)
NMDAR

>  <Form> (267)
Hydrochloride

>  <CAS> (267)
41100-52-1

>  <URL> (267)
http://selleckchem.com/products/memantine-hydrochloride-namenda.html

$$$$
JNJ1661010.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (268)
1005

>  <Formula> (268)
C19H19N5OS

>  <MolWeight> (268)
365.45206

>  <Cat> (268)
S2828

>  <Name> (268)
JNJ-1661010

>  <Synonyms> (268)
Takeda-25

>  <Target> (268)
FAAH

>  <Form> (268)
Free Base

>  <CAS> (268)
681136-29-8

>  <URL> (268)
http://selleckchem.com/products/jnj-1661010.html

$$$$
Thalidomide.cdx
csChFnd80/08022310232D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (269)
1009

>  <Formula> (269)
C13H10N2O4

>  <MolWeight> (269)
258.2295

>  <Cat> (269)
S1193

>  <Name> (269)
Thalidomide (K17)

>  <Synonyms> (269)
K17

>  <Target> (269)
E3 Ligase ,E3 ligase Ligand,TNF-alpha

>  <Form> (269)
free base

>  <CAS> (269)
50-35-1

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

$$$$
Finasteride.cdx
csChFnd80/08022310232D

 31 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (270)
1010

>  <Formula> (270)
C23H36N2O2

>  <MolWeight> (270)
372.54414

>  <Cat> (270)
S1197

>  <Name> (270)
Finasteride

>  <Synonyms> (270)
MK-906

>  <Target> (270)
5-alpha Reductase

>  <Form> (270)
free base

>  <CAS> (270)
98319-26-7

>  <URL> (270)
http://selleckchem.com/products/Finasteride.html

$$$$
Bisoprolol Fumarate.cdx
csChFnd80/08022310232D

 31 30  0  0  0  0  0  0  0  0999 V2000
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  2 16  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
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M  END
>  <Mol_ID> (271)
1011

>  <Formula> (271)
C22H35NO8

>  <MolWeight> (271)
441.5152

>  <Cat> (271)
S1206

>  <Name> (271)
Bisoprolol fumarate

>  <Synonyms> (271)
EMD33512

>  <Target> (271)
Adrenergic Receptor

>  <Form> (271)
fumarate

>  <CAS> (271)
104344-23-2

>  <URL> (271)
http://selleckchem.com/products/Bisoprolol-Fumarate.html

$$$$
Acarbose.cdx
csChFnd80/08022310232D

 44 47  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  1  8  1  6  0  0  0
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 10  7  1  6  0  0  0
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  6 16  1  1  0  0  0
  2 17  1  1  0  0  0
 18  8  1  6  0  0  0
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 23 18  1  0  0  0  0
 21 24  1  6  0  0  0
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 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 28  1  6  0  0  0
 11 29  1  1  0  0  0
 15 30  1  1  0  0  0
 30 31  1  0  0  0  0
 12 32  1  6  0  0  0
 13 33  1  6  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 39 34  1  0  0  0  0
 36 40  1  6  0  0  0
 37 41  1  1  0  0  0
 35 42  1  1  0  0  0
 39 43  1  1  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (272)
1015

>  <Formula> (272)
C25H43NO18

>  <MolWeight> (272)
645.60482

>  <Cat> (272)
S1271

>  <Name> (272)
Acarbose

>  <Synonyms> (272)
BAY g 5421,Prandase, Precose, Glucobay, Bay-g 5421

>  <Target> (272)
Carbohydrate Metabolism

>  <Form> (272)
free base

>  <CAS> (272)
56180-94-0

>  <URL> (272)
http://selleckchem.com/products/Acarbose.html

$$$$
ADX47273.cdx
csChFnd80/08022310232D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 F   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
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  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
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  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 14 16  1  1  0  0  0
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 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (273)
1019

>  <Formula> (273)
C20H17F2N3O2

>  <MolWeight> (273)
369.3646864

>  <Cat> (273)
S2690

>  <Name> (273)
ADX-47273

>  <Synonyms> (273)
BA 94673139

>  <Target> (273)
GluR

>  <Form> (273)
free base

>  <CAS> (273)
851881-60-2

>  <URL> (273)
http://selleckchem.com/products/adx-47273.html

$$$$
Betaxolol hydrochloride.cdx
csChFnd80/08022310232D

 23 23  0  0  0  0  0  0  0  0999 V2000
    7.5076    2.5375    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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
>  <Mol_ID> (274)
1021

>  <Formula> (274)
C18H30ClNO3

>  <MolWeight> (274)
343.8887

>  <Cat> (274)
S1827

>  <Name> (274)
Betaxolol HCl

>  <Synonyms> (274)
SL 75212 HCl

>  <Target> (274)
Adrenergic Receptor

>  <Form> (274)
Hydrochloride

>  <CAS> (274)
63659-19-8

>  <URL> (274)
http://selleckchem.com/products/betaxolol-hydrochloride-betoptic.html

$$$$
Sodium salicylate.cdx
csChFnd80/08022310232D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4481    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
  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
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (275)
1022

>  <Formula> (275)
C7H6NaO3

>  <MolWeight> (275)
161.11051

>  <Cat> (275)
S3137

>  <Name> (275)
Sodium salicylate

>  <Synonyms> (275)
2-Hydroxybenzoic acid Sodium salt,Salicylic acid Sodium salt

>  <Target> (275)
NF-¦ÊB

>  <Form> (275)
sodium salt

>  <CAS> (275)
54-21-7

>  <URL> (275)
http://selleckchem.com/products/sodium-salicylate.html

$$$$
TPCA-1.cdx
csChFnd80/08022310232D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    2.2306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    6.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    4.6274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9947    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    2.6856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  1  0  0  0  0
  4  9  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 17  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (276)
1025

>  <Formula> (276)
C12H10FN3O2S

>  <MolWeight> (276)
279.2901032

>  <Cat> (276)
S2824

>  <Name> (276)
TPCA-1

>  <Synonyms> (276)
GW683965

>  <Target> (276)
Apoptosis related,I¦ÊB/IKK,NF-¦ÊB,STAT

>  <Form> (276)
free base

>  <CAS> (276)
507475-17-4

>  <URL> (276)
http://selleckchem.com/products/tpca-1.html

$$$$
AZD 6482.cdx
csChFnd80/08022310232D

 30 33  0  0  0  0  0  0  0  0999 V2000
   10.9119    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
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    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
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  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    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    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   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
    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
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  6  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  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 13 19  1  0  0  0  0
 17 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 15 26  1  0  0  0  0
 21 30  1  0  0  0  0
 11 19  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (277)
1047

>  <Formula> (277)
C22H24N4O4

>  <MolWeight> (277)
408.45036

>  <Cat> (277)
S1462

>  <Name> (277)
AZD6482

>  <Synonyms> (277)
KIN-193

>  <Target> (277)
PI3K

>  <Form> (277)
free base

>  <CAS> (277)
1173900-33-8

>  <URL> (277)
http://selleckchem.com/products/azd6482.html

$$$$
Ascorbic acid.cdx
csChFnd80/08022310232D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.8967    3.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6870    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3870    0.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    0.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7393    3.0977    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  6  0  0  0
  4  6  1  0  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 10  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (278)
1055

>  <Formula> (278)
C6H8O6

>  <MolWeight> (278)
176.12412

>  <Cat> (278)
S3114

>  <Name> (278)
Vitamin C

>  <Synonyms> (278)
L-Ascorbic acid

>  <Target> (278)
Vitamin

>  <Form> (278)
free base

>  <CAS> (278)
50-81-7

>  <URL> (278)
http://selleckchem.com/products/vitamin-c-ascorbic-acid.html

$$$$
Azilsartan.cdx
csChFnd80/08022310232D

 34 38  0  0  0  0  0  0  0  0999 V2000
    7.8262    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6491    1.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9805    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9805    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6491    3.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1930    1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1930    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1930    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054    5.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2164    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7388    6.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    5.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    7.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    1.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2347    3.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
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 33 34  2  0  0  0  0
 24 31  1  0  0  0  0
 16 20  1  0  0  0  0
  5 16  1  0  0  0  0
M  END
>  <Mol_ID> (279)
1059

>  <Formula> (279)
C25H20N4O5

>  <MolWeight> (279)
456.4501

>  <Cat> (279)
S3046

>  <Name> (279)
Azilsartan

>  <Synonyms> (279)
TAK-536

>  <Target> (279)
Angiotensin Receptor

>  <Form> (279)
free base

>  <CAS> (279)
147403-03-0

>  <URL> (279)
http://selleckchem.com/products/azilsartan-tak-536.html

$$$$
Semaxanib.cdx
csChFnd80/08022310232D

 18 20  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
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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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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   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
    3.7563    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
    5.5584    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (280)
1062

>  <Formula> (280)
C15H14N2O

>  <MolWeight> (280)
238.28446

>  <Cat> (280)
S2845

>  <Name> (280)
Semaxanib (SU5416)

>  <Synonyms> (280)
semaxinib

>  <Target> (280)
VEGFR

>  <Form> (280)
free base

>  <CAS> (280)
204005-46-9

>  <URL> (280)
http://selleckchem.com/products/semaxanib-su5416.html

$$$$
SAR131675.cdx
csChFnd80/08022310232D

 26 27  0  0  0  0  0  0  0  0999 V2000
    7.2773    5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    3.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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free base

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1433953-83-3

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http://selleckchem.com/products/sar131675.html

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IMD 0354

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IKK2 Inhibitor V

>  <Target> (282)
I¦ÊB/IKK

>  <Form> (282)
free base

>  <CAS> (282)
978-62-1

>  <URL> (282)
http://selleckchem.com/products/imd-0354.html

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csChFnd80/08022310232D

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DNA-PK,PPAR,RAD51

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free base

>  <CAS> (283)
313516-66-4

>  <URL> (283)
http://selleckchem.com/products/t0070907.html

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>  <Name> (284)
Golvatinib (E7050)

>  <Synonyms> (284)
N/A

>  <Target> (284)
c-Met,VEGFR

>  <Form> (284)
free base

>  <CAS> (284)
928037-13-2

>  <URL> (284)
http://selleckchem.com/products/golvatinib-e7050.html

$$$$
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   10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 Br  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  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
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
 13 14  1  0  0  0  0
  7 13  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 15 16  1  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (285)
1075

>  <Formula> (285)
C16H14BrN3O3

>  <MolWeight> (285)
376.20466

>  <Cat> (285)
S2867

>  <Name> (285)
WHI-P154

>  <Synonyms> (285)
N/A

>  <Target> (285)
EGFR,JAK

>  <Form> (285)
free base

>  <CAS> (285)
211555-04-3

>  <URL> (285)
http://selleckchem.com/products/whi-p154.html

$$$$
Forskolin.cdx
csChFnd80/08022310232D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  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
    4.8497    3.5000    0.0000 C   0  0  2  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
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.6000    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
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    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  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
  6 15  1  6  0  0  0
  4 16  1  6  0  0  0
 10 17  1  6  0  0  0
 14 18  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
  7 25  1  1  0  0  0
  8 26  1  1  0  0  0
 12 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (286)
1079

>  <Formula> (286)
C22H34O7

>  <MolWeight> (286)
410.50116

>  <Cat> (286)
S2449

>  <Name> (286)
Colforsin

>  <Synonyms> (286)
Forskolin, HL 362, Coleonol

>  <Target> (286)
Autophagy,cAMP,FXR

>  <Form> (286)
free base

>  <CAS> (286)
66575-29-9

>  <URL> (286)
http://selleckchem.com/products/forskolin.html

$$$$
Beclomethasone dipropionate.cdx
csChFnd80/08022310232D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   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  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  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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   10.3977    6.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2324    9.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    7.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055    6.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    1.4477    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   13.5180    5.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304    6.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304    7.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9386    5.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9386    3.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
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  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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 16 30  1  1  0  0  0
 10 31  1  6  0  0  0
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 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
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 17 33  1  6  0  0  0
 14 38  1  1  0  0  0
M  END
>  <Mol_ID> (287)
1085

>  <Formula> (287)
C28H37ClO7

>  <MolWeight> (287)
521.04218

>  <Cat> (287)
S3078

>  <Name> (287)
Beclomethasone dipropionate

>  <Synonyms> (287)
Beclometasone dipropionate,Beclovent,Beconase,Vancenase

>  <Target> (287)
Glucocorticoid Receptor

>  <Form> (287)
free base

>  <CAS> (287)
5534-09-8

>  <URL> (287)
http://selleckchem.com/products/beclomethasone-dipropionate.html

$$$$
Pircetam.cdx
csChFnd80/08022310232D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    3.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (288)
1087

>  <Formula> (288)
C6H10N2O2

>  <MolWeight> (288)
142.1558

>  <Cat> (288)
S3070

>  <Name> (288)
Piracetam

>  <Synonyms> (288)
UCB 6215

>  <Target> (288)
GluR

>  <Form> (288)
free base

>  <CAS> (288)
7491-74-9

>  <URL> (288)
http://selleckchem.com/products/piracetam.html

$$$$
Acesulfame potassium.cdx
csChFnd80/08022310232D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.5912    2.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    3.0562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    4.4562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5912    6.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    2.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    1.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (289)
1090

>  <Formula> (289)
C4H5KNO4S

>  <MolWeight> (289)
202.2501

>  <Cat> (289)
S2884

>  <Name> (289)
Acesulfame Potassium

>  <Synonyms> (289)
N/A

>  <Target> (289)
Others

>  <Form> (289)
Potassium Salt

>  <CAS> (289)
55589-62-3

>  <URL> (289)
http://selleckchem.com/products/acesulfame-potassium.html

$$$$
Camostat mesilate.cdx
csChFnd80/08022310232D

 34 34  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7770    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Cat> (290)
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>  <Name> (290)
Camostat Mesilate

>  <Synonyms> (290)
FOY-305, FOY-S980

>  <Target> (290)
COVID-19,Sodium Channel

>  <Form> (290)
Mesilate

>  <CAS> (290)
59721-29-8

>  <URL> (290)
http://selleckchem.com/products/camostat-mesilate-foy-305.html

$$$$
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GW4064

>  <Synonyms> (291)
N/A

>  <Target> (291)
Autophagy,FXR

>  <Form> (291)
free base

>  <CAS> (291)
278779-30-9

>  <URL> (291)
http://selleckchem.com/products/gw-4064.html

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VU 0364770.cdx
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>  <Mol_ID> (292)
1101

>  <Formula> (292)
C12H9ClN2O

>  <MolWeight> (292)
232.66566

>  <Cat> (292)
S2862

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VU 0364770

>  <Synonyms> (292)
N/A

>  <Target> (292)
GluR

>  <Form> (292)
free base

>  <CAS> (292)
61350-00-3

>  <URL> (292)
http://selleckchem.com/products/vu-0364770.html

$$$$
IEM 1754 dihydrobroMide.cdx
csChFnd80/08022310232D

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>  <Formula> (293)
C16H32Br2N2

>  <MolWeight> (293)
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>  <Cat> (293)
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>  <Name> (293)
IEM 1754 2HBr

>  <Synonyms> (293)
N/A

>  <Target> (293)
GluR

>  <Form> (293)
DihydrobroMide

>  <CAS> (293)
162831-31-4

>  <URL> (293)
http://selleckchem.com/products/iem-1754-dihydrobromide.html

$$$$
IKK-16.cdx
csChFnd80/08022310232D

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>  <Formula> (294)
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>  <MolWeight> (294)
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>  <Cat> (294)
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>  <Name> (294)
IKK-16 (IKK Inhibitor VII)

>  <Synonyms> (294)
N/A

>  <Target> (294)
I¦ÊB/IKK,LRRK2

>  <Form> (294)
free base

>  <CAS> (294)
873225-46-8

>  <URL> (294)
http://selleckchem.com/products/ikk-16.html

$$$$
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M  END
>  <Mol_ID> (295)
1108

>  <Formula> (295)
C20H24O6

>  <MolWeight> (295)
360.40096

>  <Cat> (295)
S3604

>  <Name> (295)
Triptolide (PG490)

>  <Synonyms> (295)
NSC 163062

>  <Target> (295)
ADC Cytotoxin,Apoptosis related,HSP (HSP90),MDM2/MDMX,NF-¦ÊB

>  <Form> (295)
free base

>  <CAS> (295)
38748-32-2

>  <URL> (295)
http://selleckchem.com/products/triptolide.html

$$$$
Pirfenidone.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (296)
1110

>  <Formula> (296)
C12H11NO

>  <MolWeight> (296)
185.22184

>  <Cat> (296)
S2907

>  <Name> (296)
Pirfenidone (S-7701)

>  <Synonyms> (296)
AMR-69

>  <Target> (296)
CCR,TGF-beta/Smad

>  <Form> (296)
free base

>  <CAS> (296)
53179-13-8

>  <URL> (296)
http://selleckchem.com/products/pirfenidone.html

$$$$
VU 0361737.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (297)
1112

>  <Formula> (297)
C13H11ClN2O2

>  <MolWeight> (297)
262.69164

>  <Cat> (297)
S2892

>  <Name> (297)
VU 0361737

>  <Synonyms> (297)
N/A

>  <Target> (297)
GluR

>  <Form> (297)
free base

>  <CAS> (297)
1161205-04-4

>  <URL> (297)
http://selleckchem.com/products/vu-0361737.html

$$$$
ZM323881 HCl.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (298)
1118

>  <Formula> (298)
C22H19ClFN3O2

>  <MolWeight> (298)
411.8565632

>  <Cat> (298)
S2896

>  <Name> (298)
ZM 323881 HCl

>  <Synonyms> (298)
N/A

>  <Target> (298)
VEGFR

>  <Form> (298)
Hydrochloride

>  <CAS> (298)
193000-39-4

>  <URL> (298)
http://selleckchem.com/products/zm-323881-hcl.html

$$$$
ZM306416.cdx
csChFnd80/08022310232D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (299)
1119

>  <Formula> (299)
C16H13ClFN3O2

>  <MolWeight> (299)
333.7447232

>  <Cat> (299)
S2897

>  <Name> (299)
ZM 306416

>  <Synonyms> (299)
CB 676475

>  <Target> (299)
VEGFR

>  <Form> (299)
free base

>  <CAS> (299)
690206-97-4

>  <URL> (299)
http://selleckchem.com/products/zm-306416.html

$$$$
Lumiracoxib.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (300)
1122

>  <Formula> (300)
C15H13ClFNO2

>  <MolWeight> (300)
293.7206232

>  <Cat> (300)
S2903

>  <Name> (300)
Lumiracoxib

>  <Synonyms> (300)
COX-189

>  <Target> (300)
COX

>  <Form> (300)
free base

>  <CAS> (300)
220991-20-8

>  <URL> (300)
http://selleckchem.com/products/lumiracoxib-cox-189.html

$$$$
Terazosin hydrochloride.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (301)
1129

>  <Formula> (301)
C19H30ClN5O6

>  <MolWeight> (301)
459.9244

>  <Cat> (301)
S2059

>  <Name> (301)
Terazosin HCl Dihydrate

>  <Synonyms> (301)
N/A

>  <Target> (301)
Adrenergic Receptor

>  <Form> (301)
HCl & Dihydrate

>  <CAS> (301)
70024-40-7

>  <URL> (301)
http://selleckchem.com/products/terazosin-hydrochloride-hytrin.html

$$$$
Betaxolol.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (302)
1131

>  <Formula> (302)
C18H29NO3

>  <MolWeight> (302)
307.42776

>  <Cat> (302)
S2091

>  <Name> (302)
Betaxolol

>  <Synonyms> (302)
SL 75212,Dextrobetaxolol

>  <Target> (302)
Adrenergic Receptor

>  <Form> (302)
free base

>  <CAS> (302)
63659-18-7

>  <URL> (302)
http://selleckchem.com/products/betaxolol-betoptic.html

$$$$
GW9662.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (303)
1138

>  <Formula> (303)
C13H9ClN2O3

>  <MolWeight> (303)
276.67516

>  <Cat> (303)
S2915

>  <Name> (303)
GW9662

>  <Synonyms> (303)
TIMTEC-BB SBB006523

>  <Target> (303)
PPAR

>  <Form> (303)
free base

>  <CAS> (303)
22978-25-2

>  <URL> (303)
http://selleckchem.com/products/gw9662.html

$$$$
Salubrinal.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (304)
1146

>  <Formula> (304)
C21H17Cl3N4OS

>  <MolWeight> (304)
479.80988

>  <Cat> (304)
S2923

>  <Name> (304)
Salubrinal

>  <Synonyms> (304)
N/A

>  <Target> (304)
eIF,PERK

>  <Form> (304)
free base

>  <CAS> (304)
405060-95-9

>  <URL> (304)
http://selleckchem.com/products/salubrinal.html

$$$$
TAK 715.cdx
csChFnd80/08022310232D

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 28 29  1  0  0  0  0
 17 28  1  0  0  0  0
 12 20  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (305)
1150

>  <Formula> (305)
C24H21N3OS

>  <MolWeight> (305)
399.50804

>  <Cat> (305)
S2928

>  <Name> (305)
TAK-715

>  <Synonyms> (305)
N/A

>  <Target> (305)
p38 MAPK

>  <Form> (305)
free base

>  <CAS> (305)
303162-79-0

>  <URL> (305)
http://selleckchem.com/products/tak-715.html

$$$$
H-89.cdx
csChFnd80/08022310232D

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6784    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    3.3034    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.1681    3.0529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7681    3.0529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 10  6  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (306)
1156

>  <Formula> (306)
C20H22BrCl2N3O2S

>  <MolWeight> (306)
519.28258

>  <Cat> (306)
S1582

>  <Name> (306)
H 89 2HCl

>  <Synonyms> (306)
N/A

>  <Target> (306)
Autophagy,PKA,PKG,S6 Kinase

>  <Form> (306)
Dihydrochloride

>  <CAS> (306)
130964-39-5

>  <URL> (306)
http://selleckchem.com/products/H-89-dihydrochloride.html

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/08022310232D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    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
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  5  6  1  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  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
  5 13  1  1  0  0  0
 10 14  1  1  0  0  0
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 26 29  1  1  0  0  0
 20 30  1  1  0  0  0
 17 16  1  6  0  0  0
M  END
>  <Mol_ID> (307)
1179

>  <Formula> (307)
C24H36O5

>  <MolWeight> (307)
404.53964

>  <Cat> (307)
S2061

>  <Name> (307)
Lovastatin (MK-803)

>  <Synonyms> (307)
Mevinolin,Mevacor

>  <Target> (307)
Autophagy,HMG-CoA Reductase

>  <Form> (307)
free base

>  <CAS> (307)
75330-75-5

>  <URL> (307)
http://selleckchem.com/products/lovastatin-mevacor.html

$$$$
Tiopronin.cdx
csChFnd80/08022310232D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    1.4000    0.0000 C   0  0  3  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    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
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  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (308)
1180

>  <Formula> (308)
C5H9NO3S

>  <MolWeight> (308)
163.19486

>  <Cat> (308)
S2062

>  <Name> (308)
Tiopronin

>  <Synonyms> (308)
N/A

>  <Target> (308)
ROS

>  <Form> (308)
free base

>  <CAS> (308)
1953-02-2

>  <URL> (308)
http://selleckchem.com/products/tiopronin-thiola.html

$$$$
Rosiglitazone hydrochloride.cdx
csChFnd80/08022310232D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    5.8017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.6697    4.4494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0678    4.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5695    5.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4815    6.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    7.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8276    3.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2452    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 23 19  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (309)
1186

>  <Formula> (309)
C18H20ClN3O3S

>  <MolWeight> (309)
393.8877

>  <Cat> (309)
S2075

>  <Name> (309)
Rosiglitazone (BRL-49653) HCl

>  <Synonyms> (309)
BRL-49653 HCl

>  <Target> (309)
PPAR

>  <Form> (309)
HCl

>  <CAS> (309)
302543-62-0

>  <URL> (309)
http://selleckchem.com/products/rosiglitazone-hydrochloride.html

$$$$
Atorvastatin calcium.cdx
csChFnd80/08022310232D

 83 88  0  0  0  0  0  0  0  0999 V2000
   19.4186    4.8013    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   18.7029    6.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7909    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5719    9.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6598    9.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4408   11.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5288   12.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3098   13.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3978   14.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1788   15.8163    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.7048   13.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8358   11.6681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9668    9.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3506    7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5881    5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4692    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7762    5.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (310)
1187

>  <Formula> (310)
C66H68CaF2N4O10

>  <MolWeight> (310)
1155.3417264

>  <Cat> (310)
S2077

>  <Name> (310)
Atorvastatin Calcium

>  <Synonyms> (310)
N/A

>  <Target> (310)
Apoptosis related,Autophagy,HMG-CoA Reductase

>  <Form> (310)
Calcium

>  <CAS> (310)
134523-03-8

>  <URL> (310)
http://selleckchem.com/products/atorvastatin-calcium-lipitor.html

$$$$
CAPEX (fluocinolone acetonide).cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (311)
1206

>  <Formula> (311)
C24H30F2O6

>  <MolWeight> (311)
452.4882064

>  <Cat> (311)
S2470

>  <Name> (311)
Fluocinolone Acetonide

>  <Synonyms> (311)
Flucort-N

>  <Target> (311)
Glucocorticoid Receptor

>  <Form> (311)
free base

>  <CAS> (311)
67-73-2

>  <URL> (311)
http://selleckchem.com/products/Fluocinolone-acetonide(Flucort-N).html

$$$$
Pazopanib.cdx
csChFnd80/08022310232D

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 12 13  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
>  <Mol_ID> (312)
1217

>  <Formula> (312)
C21H23N7O2S

>  <MolWeight> (312)
437.51802

>  <Cat> (312)
S3012

>  <Name> (312)
Pazopanib

>  <Synonyms> (312)
GW786034

>  <Target> (312)
Autophagy,Cathepsin B,c-Kit,CSF-1R,Cysteine Protease,FGFR,PDGFR,VEGFR

>  <Form> (312)
Free Base

>  <CAS> (312)
444731-52-6

>  <URL> (312)
http://selleckchem.com/products/pazopanib.html

$$$$
aspirin.cdx
csChFnd80/08022310232D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    0.7073    0.0000 O   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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  5 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (313)
1219

>  <Formula> (313)
C9H8O4

>  <MolWeight> (313)
180.15742

>  <Cat> (313)
S3017

>  <Name> (313)
Aspirin (NSC 27223)

>  <Synonyms> (313)
Acetylsalicylic acid, ASA

>  <Target> (313)
Autophagy,COX,Mitophagy

>  <Form> (313)
free base

>  <CAS> (313)
50-78-2

>  <URL> (313)
http://selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
LY 2484595.cdx
csChFnd80/08022310232D

 48 52  0  0  0  0  0  0  0  0999 V2000
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   11.8272    7.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8126    5.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8168    7.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0208    6.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8126    4.2627    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
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 17  8  1  6  0  0  0
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 33 29  1  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
 17 36  1  1  0  0  0
 27 37  1  0  0  0  0
 38 37  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (314)
1225

>  <Formula> (314)
C31H36F6N6O2

>  <MolWeight> (314)
638.6469592

>  <Cat> (314)
S2925

>  <Name> (314)
Evacetrapib (LY2484595)

>  <Synonyms> (314)
N/A

>  <Target> (314)
CETP

>  <Form> (314)
free base

>  <CAS> (314)
1186486-62-3

>  <URL> (314)
http://selleckchem.com/products/evacetrapib-ly2484595.html

$$$$
N6-methyladenosine.cdx
csChFnd80/08022310232D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891    1.6131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9980    2.9825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7190    3.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104    3.6825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3568    5.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508    2.7457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6814    1.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820    4.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0855    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5104    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
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  3  9  1  0  0  0  0
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 10 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (315)
1230

>  <Formula> (315)
C11H15N5O4

>  <MolWeight> (315)
281.2679

>  <Cat> (315)
S3190

>  <Name> (315)
N6-methyladenosine (m6A)

>  <Synonyms> (315)
NSC-29409, 6-Methyladenosine, N-Methyladenosine

>  <Target> (315)
DNA/RNA Synthesis

>  <Form> (315)
free base

>  <CAS> (315)
1867-73-8

>  <URL> (315)
http://selleckchem.com/products/n6-methyladenosine.html

$$$$
Ozagrel hydrochloride.cdx
csChFnd80/08022310232D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (316)
1236

>  <Formula> (316)
C13H13ClN2O2

>  <MolWeight> (316)
264.70752

>  <Cat> (316)
S2067

>  <Name> (316)
Ozagrel HCl

>  <Synonyms> (316)
OKY-046 HCl

>  <Target> (316)
P450 (e.g. CYP17),Prostaglandin Receptor

>  <Form> (316)
HCl

>  <CAS> (316)
78712-43-3

>  <URL> (316)
http://selleckchem.com/products/ozagrel-hydrochloride.html

$$$$
OSI-906.cdx
csChFnd80/08022310232D

 32 37  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (317)
1238

>  <Formula> (317)
C26H23N5O

>  <MolWeight> (317)
421.49372

>  <Cat> (317)
S1091

>  <Name> (317)
Linsitinib (OSI-906)

>  <Synonyms> (317)
N/A

>  <Target> (317)
IGF-1R

>  <Form> (317)
free base

>  <CAS> (317)
867160-71-2

>  <URL> (317)
http://selleckchem.com/products/OSI-906.html

$$$$
aicar.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (318)
1239

>  <Formula> (318)
C9H14N4O5

>  <MolWeight> (318)
258.23126

>  <Cat> (318)
S1802

>  <Name> (318)
AICAR (Acadesine)

>  <Synonyms> (318)
NSC105823, AICA Riboside

>  <Target> (318)
AMPK,Mitophagy

>  <Form> (318)
free base

>  <CAS> (318)
2627-69-2

>  <URL> (318)
http://selleckchem.com/products/Acadesine.html

$$$$
Cobicistat (GS-9350).cdx
csChFnd80/08022310232D

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>  <Mol_ID> (319)
1240

>  <Formula> (319)
C40H53N7O5S2

>  <MolWeight> (319)
776.02272

>  <Cat> (319)
S2900

>  <Name> (319)
Cobicistat (GS-9350)

>  <Synonyms> (319)
N/A

>  <Target> (319)
P450 (e.g. CYP17)

>  <Form> (319)
free base

>  <CAS> (319)
1004316-88-4

>  <URL> (319)
http://selleckchem.com/products/cobicistat-gs-9350.html

$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (320)
1242

>  <Formula> (320)
C32H30FN3O10

>  <MolWeight> (320)
635.5931032

>  <Cat> (320)
S4001

>  <Name> (320)
Cabozantinib malate

>  <Synonyms> (320)
XL184

>  <Target> (320)
Apoptosis related,Axl,c-Kit,c-Met,c-RET,FLT3,VEGFR

>  <Form> (320)
Malate

>  <CAS> (320)
1140909-48-3

>  <URL> (320)
http://selleckchem.com/products/cabozantinib-malate.html

$$$$
PF-04708671.cdx
csChFnd80/08022310232D

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    3.7302   10.5244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (321)
1243

>  <Formula> (321)
C19H21F3N6

>  <MolWeight> (321)
390.4054496

>  <Cat> (321)
S2163

>  <Name> (321)
PF-4708671

>  <Synonyms> (321)
N/A

>  <Target> (321)
Autophagy,S6 Kinase

>  <Form> (321)
free base

>  <CAS> (321)
1255517-76-0

>  <URL> (321)
http://selleckchem.com/products/pf-4708671.html

$$$$
PF-04981517.cdx
csChFnd80/08022310232D

 34 39  0  0  0  0  0  0  0  0999 V2000
    6.0251    5.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 33  1  0  0  0  0
M  END
>  <Mol_ID> (322)
1244

>  <Formula> (322)
C26H32N8

>  <MolWeight> (322)
456.58588

>  <Cat> (322)
S2921

>  <Name> (322)
PF-4981517

>  <Synonyms> (322)
CYP3cide, PF-04981517

>  <Target> (322)
P450 (e.g. CYP17)

>  <Form> (322)
free base

>  <CAS> (322)
1390637-82-7

>  <URL> (322)
http://selleckchem.com/products/pf-4981517.html

$$$$
acebutolol hydrochloride.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (323)
1249

>  <Formula> (323)
C18H29ClN2O4

>  <MolWeight> (323)
372.88686

>  <Cat> (323)
S4010

>  <Name> (323)
Acebutolol HCl

>  <Synonyms> (323)
N/A

>  <Target> (323)
Adrenergic Receptor

>  <Form> (323)
Hydrochloride

>  <CAS> (323)
34381-68-5

>  <URL> (323)
http://selleckchem.com/products/acebutolol-hcl.html

$$$$
QNZ.cdx
csChFnd80/08022310232D

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  6  7  2  0  0  0  0
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  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (324)
1264

>  <Formula> (324)
C22H20N4O

>  <MolWeight> (324)
356.4204

>  <Cat> (324)
S4902

>  <Name> (324)
QNZ (EVP4593)

>  <Synonyms> (324)
N/A

>  <Target> (324)
NF-¦ÊB,TNF-alpha

>  <Form> (324)
free base

>  <CAS> (324)
545380-34-5

>  <URL> (324)
http://selleckchem.com/products/qnz-evp4593.html

$$$$
SC-514.cdx
csChFnd80/08022310232D

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    0.0000    2.3054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  1  7  1  0  0  0  0
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  4 11  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (325)
1265

>  <Formula> (325)
C9H8N2OS2

>  <MolWeight> (325)
224.30262

>  <Cat> (325)
S4907

>  <Name> (325)
SC-514

>  <Synonyms> (325)
GK 01140

>  <Target> (325)
I¦ÊB/IKK

>  <Form> (325)
free base

>  <CAS> (325)
354812-17-2

>  <URL> (325)
http://selleckchem.com/products/sc-514.html

$$$$
JZL184.cdx
csChFnd80/08022310232D

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    3.6373    5.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    6.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7589    0.0000 N   0  3  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
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 16 20  2  0  0  0  0
 15 17  2  0  0  0  0
 10 18  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
 21 25  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
 25 29  2  0  0  0  0
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 10 27  1  0  0  0  0
  4 10  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 36 37  2  0  0  0  0
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 33 36  1  0  0  0  0
  9 30  1  0  0  0  0
M  END
>  <Mol_ID> (326)
1267

>  <Formula> (326)
C27H24N2O9

>  <MolWeight> (326)
520.48746

>  <Cat> (326)
S4904

>  <Name> (326)
JZL184

>  <Synonyms> (326)
N/A

>  <Target> (326)
Lipase

>  <Form> (326)
free base

>  <CAS> (326)
1101854-58-3

>  <URL> (326)
http://selleckchem.com/products/jzl184.html

$$$$
Aminosalicylate sodium.cdx
csChFnd80/08022310232D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.2103    2.0976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4227    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6955    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  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  3  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (327)
1286

>  <Formula> (327)
C7H6NNaO3

>  <MolWeight> (327)
175.11721

>  <Cat> (327)
S4073

>  <Name> (327)
Sodium 4-Aminosalicylate

>  <Synonyms> (327)
N/A

>  <Target> (327)
NF-¦ÊB

>  <Form> (327)
Sodium Salt

>  <CAS> (327)
6018-19-5

>  <URL> (327)
http://selleckchem.com/products/aminosalicylate-sodium.html

$$$$
Timolol Maleate.cdx
csChFnd80/08022310232D

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.7927    2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027    2.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.3974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233    0.9408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    3.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807    0.6679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977    3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004    4.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5125    2.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    5.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5025    3.7612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7029    5.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1970    4.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5594    2.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3190    5.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5917    4.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    8.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264   10.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3  7  1  0  0  0  0
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  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
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 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 16  1  1  0  0  0
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 18 20  1  0  0  0  0
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 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (328)
1316

>  <Formula> (328)
C17H28N4O7S

>  <MolWeight> (328)
432.49182

>  <Cat> (328)
S4123

>  <Name> (328)
Timolol Maleate

>  <Synonyms> (328)
MK-950,(S)-Timolol Maleate

>  <Target> (328)
Adrenergic Receptor

>  <Form> (328)
Maleate

>  <CAS> (328)
26921-17-5

>  <URL> (328)
http://selleckchem.com/products/timolol-maleate.html

$$$$
Chlorpropamide.cdx
csChFnd80/08022310232D

 17 17  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    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582    1.5949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582    4.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (329)
1329

>  <Formula> (329)
C10H13ClN2O3S

>  <MolWeight> (329)
276.73982

>  <Cat> (329)
S4166

>  <Name> (329)
Chlorpropamide

>  <Synonyms> (329)
N/A

>  <Target> (329)
ATPase

>  <Form> (329)
free base

>  <CAS> (329)
94-20-2

>  <URL> (329)
http://selleckchem.com/products/chlorpropamide.html

$$$$
Chlorzoxazone.cdx
csChFnd80/08022310232D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6210    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    2.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7803    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (330)
1331

>  <Formula> (330)
C7H4ClNO2

>  <MolWeight> (330)
169.56516

>  <Cat> (330)
S4155

>  <Name> (330)
Chlorzoxazone

>  <Synonyms> (330)
Chlorzoxazon,Paraflex

>  <Target> (330)
P450 (e.g. CYP17)

>  <Form> (330)
free base

>  <CAS> (330)
95-25-0

>  <URL> (330)
http://selleckchem.com/products/chlorzoxazone.html

$$$$
Choline Chloride.cdx
csChFnd80/08022310232D

  8  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (331)
1332

>  <Formula> (331)
C5H14ClNO

>  <MolWeight> (331)
139.62376

>  <Cat> (331)
S4171

>  <Name> (331)
Choline Chloride

>  <Synonyms> (331)
Hepacholine

>  <Target> (331)
AChR

>  <Form> (331)
Chloride

>  <CAS> (331)
67-48-1

>  <URL> (331)
http://selleckchem.com/products/choline-chloride.html

$$$$
Clofazimine.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (332)
1335

>  <Formula> (332)
C27H22Cl2N4

>  <MolWeight> (332)
473.39638

>  <Cat> (332)
S4107

>  <Name> (332)
Clofazimine

>  <Synonyms> (332)
NSC-141046

>  <Target> (332)
Antineoplastic and Immunosuppressive Antibiotics,Dyes,Phospholipase (e.g. PLA)

>  <Form> (332)
free base

>  <CAS> (332)
2030-63-9

>  <URL> (332)
http://selleckchem.com/products/clofazimine.html

$$$$
nifuroxazide.cdx
csChFnd80/08022310232D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (333)
1348

>  <Formula> (333)
C12H9N3O5

>  <MolWeight> (333)
275.21696

>  <Cat> (333)
S4182

>  <Name> (333)
Nifuroxazide

>  <Synonyms> (333)
N/A

>  <Target> (333)
STAT

>  <Form> (333)
free base

>  <CAS> (333)
965-52-6

>  <URL> (333)
http://selleckchem.com/products/nifuroxazide.html

$$$$
Cepharanthine.cdx
csChFnd80/08022310232D

 47 54  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (334)
1365

>  <Formula> (334)
C37H38N2O6

>  <MolWeight> (334)
606.70742

>  <Cat> (334)
S4238

>  <Name> (334)
Cepharanthine

>  <Synonyms> (334)
NSC-623442

>  <Target> (334)
TNF-alpha

>  <Form> (334)
free base

>  <CAS> (334)
481-49-2

>  <URL> (334)
http://selleckchem.com/products/cepharanthine.html

$$$$
Deoxycorticosterone acetate.cdx
csChFnd80/08022310232D

 30 33  0  0  0  0  0  0  0  0999 V2000
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  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
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 25 27  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
M  END
>  <Mol_ID> (335)
1366

>  <Formula> (335)
C23H32O4

>  <MolWeight> (335)
372.49778

>  <Cat> (335)
S4243

>  <Name> (335)
Deoxycorticosterone acetate

>  <Synonyms> (335)
11-Deoxycorticosterone acetate, DOC acetate, Cortexone acetate

>  <Target> (335)
Adrenergic Receptor

>  <Form> (335)
free base

>  <CAS> (335)
56-47-3

>  <URL> (335)
http://selleckchem.com/products/deoxycorticosterone-acetate.html

$$$$
flumethasone.cdx
csChFnd80/08022310232D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    9.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   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
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    6.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    4.8951    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  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  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
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  1  0  0  0
 14 24  1  1  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 17 27  1  6  0  0  0
  7 28  1  6  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 16 31  1  6  0  0  0
 17 19  1  1  0  0  0
M  END
>  <Mol_ID> (336)
1387

>  <Formula> (336)
C22H28F2O5

>  <MolWeight> (336)
410.4515264

>  <Cat> (336)
S4088

>  <Name> (336)
Flumethasone

>  <Synonyms> (336)
RS-2177, NSC-54702,Flumetasone

>  <Target> (336)
Glucocorticoid Receptor

>  <Form> (336)
free base

>  <CAS> (336)
2135-17-3

>  <URL> (336)
http://selleckchem.com/products/flumethasone.html

$$$$
halobetasol propionate .cdx
csChFnd80/08022310232D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    9.7183    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   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
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    6.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3798    6.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774    5.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774    7.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4726    7.4542    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  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  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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  1  0  0  0
 16 24  1  1  0  0  0
 14 25  1  1  0  0  0
  5 26  1  1  0  0  0
  9 27  1  1  0  0  0
 17 28  1  6  0  0  0
  7 29  1  6  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (337)
1389

>  <Formula> (337)
C25H31ClF2O5

>  <MolWeight> (337)
484.9604464

>  <Cat> (337)
S4089

>  <Name> (337)
Halobetasol Propionate

>  <Synonyms> (337)
BMY-30056, CGP-14458,Ulobetasol propionate

>  <Target> (337)
Phospholipase (e.g. PLA)

>  <Form> (337)
free base

>  <CAS> (337)
66852-54-8

>  <URL> (337)
http://selleckchem.com/products/halobetasol-propionate.html

$$$$
levobetaxolol hydrochloride.cdx
csChFnd80/08022310232D

 23 23  0  0  0  0  0  0  0  0999 V2000
    9.8710    3.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8710    1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6774    4.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0776    4.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6628    1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4721    3.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4766    1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2460    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256    1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2871    3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    4.0196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7132    3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9262    4.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1386    3.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3513    4.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1386    1.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0251    0.4105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    5.4198    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 15  1  0  0  0  0
  5  7  1  0  0  0  0
  6  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 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  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
 19 21  1  0  0  0  0
 16 23  1  1  0  0  0
M  END
>  <Mol_ID> (338)
1391

>  <Formula> (338)
C18H30ClNO3

>  <MolWeight> (338)
343.8887

>  <Cat> (338)
S4085

>  <Name> (338)
Levobetaxolol HCl

>  <Synonyms> (338)
AL 1577A,(S)-Betaxolol hydrochloride

>  <Target> (338)
Adrenergic Receptor

>  <Form> (338)
Hydrochloride

>  <CAS> (338)
116209-55-3

>  <URL> (338)
http://selleckchem.com/products/levobetaxolol-hcl.html

$$$$
Vitamin A acetate.cdx
csChFnd80/08022310232D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4549    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2338    1.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3350    0.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308    0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2964    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    1.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7176    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9310    1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1389    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9310    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3524    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5602    2.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7737    1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9816    2.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  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
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (339)
1396

>  <Formula> (339)
C22H32O2

>  <MolWeight> (339)
328.48828

>  <Cat> (339)
S4083

>  <Name> (339)
Vitamin A Acetate

>  <Synonyms> (339)
Retinyl (Retinol) Acetate

>  <Target> (339)
Vitamin

>  <Form> (339)
free base

>  <CAS> (339)
127-47-9

>  <URL> (339)
http://selleckchem.com/products/vitamin-a-acetate.html

$$$$
Voglibose.cdx
csChFnd80/08022310232D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5292    5.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290    5.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077    5.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  1  0  0  0  0
  1 10  1  6  0  0  0
  3 11  1  6  0  0  0
  2 12  1  1  0  0  0
  4 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (340)
1397

>  <Formula> (340)
C10H21NO7

>  <MolWeight> (340)
267.27624

>  <Cat> (340)
S4101

>  <Name> (340)
Voglibose

>  <Synonyms> (340)
AO 128

>  <Target> (340)
Carbohydrate Metabolism

>  <Form> (340)
free base

>  <CAS> (340)
83480-29-9

>  <URL> (340)
http://selleckchem.com/products/voglibose.html

$$$$
Benzbromarone .cdx
csChFnd80/08022310232D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.8123    2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683    3.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    2.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123    0.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0108    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    4.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679    4.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552    0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5136    3.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8780    3.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    5.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3379    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7823    2.3232    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.8350    7.0164    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.7218    4.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (341)
1399

>  <Formula> (341)
C17H12Br2O3

>  <MolWeight> (341)
424.08338

>  <Cat> (341)
S4221

>  <Name> (341)
Benzbromarone

>  <Synonyms> (341)
Desuric

>  <Target> (341)
P450 (e.g. CYP17)

>  <Form> (341)
free base

>  <CAS> (341)
3562-84-3

>  <URL> (341)
http://selleckchem.com/products/benzbromarone.html

$$$$
Bezafibrate .cdx
csChFnd80/08022310232D

 25 26  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    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    9.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    9.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4412    7.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    9.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412   10.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2412    9.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (342)
1404

>  <Formula> (342)
C19H20ClNO4

>  <MolWeight> (342)
361.8194

>  <Cat> (342)
S4159

>  <Name> (342)
Bezafibrate

>  <Synonyms> (342)
BM 15075

>  <Target> (342)
PPAR

>  <Form> (342)
free base

>  <CAS> (342)
41859-67-0

>  <URL> (342)
http://selleckchem.com/products/bezafibrate.html

$$$$
Clofibric acid.cdx
csChFnd80/08022310232D

 14 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    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 O   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
    6.7706    3.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3706    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706    3.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (343)
1407

>  <Formula> (343)
C10H11ClO3

>  <MolWeight> (343)
214.64554

>  <Cat> (343)
S4207

>  <Name> (343)
Clofibric Acid

>  <Synonyms> (343)
Chlorofibrinic acid

>  <Target> (343)
PPAR

>  <Form> (343)
free base

>  <CAS> (343)
882-09-7

>  <URL> (343)
http://selleckchem.com/products/clofibric-acid.html

$$$$
Fluorometholone Acetate.cdx
csChFnd80/08022310232D

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.8201    3.7689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9999    3.1455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5753    3.0562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8437    5.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1848    3.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9813    1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    1.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    3.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9199    5.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2038    5.2322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5726    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8868    0.9899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4505    0.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5113    5.7326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3422    4.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7621    6.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180    7.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8859    5.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7657    7.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1079    8.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7247    4.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1709    6.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198    6.5141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3641    2.4657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8201    2.3689    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8768    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753    4.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    5.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9999    4.5455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2924    6.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  6  0  0  0
 15 19  1  1  0  0  0
 15 16  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
  5 27  1  6  0  0  0
  1 28  1  6  0  0  0
 12 29  1  6  0  0  0
 12 30  1  1  0  0  0
  3 31  1  1  0  0  0
  4 32  1  1  0  0  0
  2 33  1  1  0  0  0
 10 34  1  1  0  0  0
M  END
>  <Mol_ID> (344)
1412

>  <Formula> (344)
C24H31FO5

>  <MolWeight> (344)
418.4983432

>  <Cat> (344)
S4228

>  <Name> (344)
Fluorometholone Acetate

>  <Synonyms> (344)
NSC 47438,Oxylone acetate

>  <Target> (344)
Glucocorticoid Receptor

>  <Form> (344)
free base

>  <CAS> (344)
3801-06-7

>  <URL> (344)
http://selleckchem.com/products/fluorometholone-acetate.html

$$$$
mevastatin.cdx
csChFnd80/08022310232D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.7009    8.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    6.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    8.4028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9073    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    7.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    2.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8539    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6405    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 28 26  1  0  0  0  0
M  END
>  <Mol_ID> (345)
1415

>  <Formula> (345)
C23H34O5

>  <MolWeight> (345)
390.51306

>  <Cat> (345)
S4223

>  <Name> (345)
Mevastatin

>  <Synonyms> (345)
ML-236B,Compactin

>  <Target> (345)
HMG-CoA Reductase

>  <Form> (345)
free base

>  <CAS> (345)
73573-88-3

>  <URL> (345)
http://selleckchem.com/products/mevastatin.html

$$$$
Latrepirdine.cdx
csChFnd80/08022310232D

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   12.0379    7.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
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 10 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (346)
1434

>  <Formula> (346)
C21H27Cl2N3

>  <MolWeight> (346)
392.36518

>  <Cat> (346)
S1245

>  <Name> (346)
Latrepirdine 2HCl

>  <Synonyms> (346)
N/A

>  <Target> (346)
5-HT Receptor,GluR,Histamine Receptor

>  <Form> (346)
Dihydrochloride

>  <CAS> (346)
97657-92-6

>  <URL> (346)
http://selleckchem.com/products/Dimebon.html

$$$$
Daidzin.cdx
csChFnd80/08022310232D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  2  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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 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (347)
1437

>  <Formula> (347)
C21H20O9

>  <MolWeight> (347)
416.3781

>  <Cat> (347)
S2289

>  <Name> (347)
Daidzin

>  <Synonyms> (347)
Daidzoside, Daidzein 7-O-glucoside, Daidzein 7-glucoside

>  <Target> (347)
Dehydrogenase

>  <Form> (347)
Free Base

>  <CAS> (347)
552-66-9

>  <URL> (347)
http://selleckchem.com/products/Daidzin.html

$$$$
VX-745.cdx
csChFnd80/08022310232D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (348)
1440

>  <Formula> (348)
C19H9Cl2F2N3OS

>  <MolWeight> (348)
436.2620664

>  <Cat> (348)
S1458

>  <Name> (348)
Neflamapimod (VX-745)

>  <Synonyms> (348)
N/A

>  <Target> (348)
p38 MAPK

>  <Form> (348)
free base

>  <CAS> (348)
209410-46-8

>  <URL> (348)
http://selleckchem.com/products/VX-745.html

$$$$
untitled.cdx
csChFnd80/08022310232D

 23 26  0  0  0  0  0  0  0  0999 V2000
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 17 21  1  0  0  0  0
  5  8  1  1  0  0  0
  1 23  1  6  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (349)
1441

>  <Formula> (349)
C13H16N6O4

>  <MolWeight> (349)
320.30394

>  <Cat> (349)
S1117

>  <Name> (349)
Triciribine (NSC 154020)

>  <Synonyms> (349)
VD-0002, vqd-002, API-2, TCN

>  <Target> (349)
Akt,DNA/RNA Synthesis,HIV

>  <Form> (349)
free base

>  <CAS> (349)
35943-35-2

>  <URL> (349)
http://selleckchem.com/products/Triciribine.html

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/08022310232D

 30 30  0  0  0  0  0  0  0  0999 V2000
    9.0535    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2802    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8634    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0535    4.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2717    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5059    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8362    0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511    2.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2639    4.9180    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0459    0.0139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4805    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7237    2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6386    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4335    2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2639    6.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4753    4.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7120    0.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9359    2.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4757    7.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1521    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    0.0467    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.4757    8.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6878    9.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6878   10.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9000    8.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9000   11.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1122    9.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7543   22.2425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.2425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (350)
1442

>  <Formula> (350)
C23H32Cl3N3O

>  <MolWeight> (350)
472.87868

>  <Cat> (350)
S4255

>  <Name> (350)
Quinacrine 2HCl

>  <Synonyms> (350)
Quinacrine dihydrochloride

>  <Target> (350)
Phospholipase (e.g. PLA)

>  <Form> (350)
Dihydrochloride

>  <CAS> (350)
69-05-6

>  <URL> (350)
http://selleckchem.com/products/quinacrine-2hcl.html

$$$$
METI-DERM (prednisolone).cdx
csChFnd80/08022310232D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   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  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  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
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    6.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9287    5.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    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  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  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
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
 14 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  6  0  0  0
 12 29  1  1  0  0  0
M  END
>  <Mol_ID> (351)
1452

>  <Formula> (351)
C21H28O5

>  <MolWeight> (351)
360.44402

>  <Cat> (351)
S1737

>  <Name> (351)
Prednisolone (NSC-9900)

>  <Synonyms> (351)
NSC-9900

>  <Target> (351)
Glucocorticoid Receptor,Immunology & Inflammation related

>  <Form> (351)
Free Base

>  <CAS> (351)
50-24-8

>  <URL> (351)
http://selleckchem.com/products/Prednisolone(Hydroretrocortine).html

$$$$
spironolactone.cdx
csChFnd80/08022310232D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    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    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    6.2976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.7302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9334    7.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9334    8.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    8.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7790    7.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    7.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0621    9.3829    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
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  6  0  0  0
 12 22  1  1  0  0  0
  9 23  1  1  0  0  0
  5 24  1  1  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
  2 27  2  0  0  0  0
  8 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 19 32  2  0  0  0  0
M  END
>  <Mol_ID> (352)
1456

>  <Formula> (352)
C24H32O4S

>  <MolWeight> (352)
416.57348

>  <Cat> (352)
S4054

>  <Name> (352)
Spironolactone

>  <Synonyms> (352)
N/A

>  <Target> (352)
Androgen Receptor

>  <Form> (352)
free base

>  <CAS> (352)
52-01-7

>  <URL> (352)
http://selleckchem.com/products/spironolactone.html

$$$$
Taxifolin (Dihydroquercetin).cdx
csChFnd80/08022310232D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    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
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   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
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  1 13  1  0  0  0  0
  9 14  1  6  0  0  0
  8 15  1  1  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
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (353)
1457

>  <Formula> (353)
C15H12O7

>  <MolWeight> (353)
304.25158

>  <Cat> (353)
S2366

>  <Name> (353)
Taxifolin (Dihydroquercetin)

>  <Synonyms> (353)
N/A

>  <Target> (353)
VEGFR

>  <Form> (353)
free base

>  <CAS> (353)
480-18-2

>  <URL> (353)
http://selleckchem.com/products/Taxifolin(Dihydroquercetin).html

$$$$
Brimonidine Tartrate.cdx
csChFnd80/08022310232D

 27 28  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7904    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6240    3.6428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   16.0488    3.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    5.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
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 10  5  2  0  0  0  0
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 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 12  2  0  0  0  0
 10 17  1  0  0  0  0
  1  2  1  0  0  0  0
  6  5  1  0  0  0  0
  3  4  1  0  0  0  0
  7  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  6  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
M  END
>  <Mol_ID> (354)
1460

>  <Formula> (354)
C15H16BrN5O6

>  <MolWeight> (354)
442.22144

>  <Cat> (354)
S4266

>  <Name> (354)
Brimonidine Tartrate

>  <Synonyms> (354)
UK 1434 Tartrate

>  <Target> (354)
Adrenergic Receptor

>  <Form> (354)
Tartrate

>  <CAS> (354)
70359-46-5

>  <URL> (354)
http://selleckchem.com/products/brimonidine-tartrate.html

$$$$
Diacerein.cdx
csChFnd80/08022310232D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0538    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  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  2  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
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  7 19  2  0  0  0  0
 10 20  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (355)
1462

>  <Formula> (355)
C19H12O8

>  <MolWeight> (355)
368.29378

>  <Cat> (355)
S4267

>  <Name> (355)
Diacerein

>  <Synonyms> (355)
N/A

>  <Target> (355)
Interleukins

>  <Form> (355)
free base

>  <CAS> (355)
13739-02-1

>  <URL> (355)
http://selleckchem.com/products/diacerein.html

$$$$
Flufenamic acid.cdx
csChFnd80/08022310232D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
    6.0622    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
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    4.0124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    1.5876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (356)
1467

>  <Formula> (356)
C14H10F3NO2

>  <MolWeight> (356)
281.2299096

>  <Cat> (356)
S4268

>  <Name> (356)
Flufenamic acid

>  <Synonyms> (356)
N/A

>  <Target> (356)
Immunology & Inflammation related

>  <Form> (356)
free base

>  <CAS> (356)
530-78-9

>  <URL> (356)
http://selleckchem.com/products/flufenamic-acid.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/08022310232D

 33 33  0  0  0  0  0  0  0  0999 V2000
    6.0706    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    6.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8407    6.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0532    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    7.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8528    1.3085    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  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
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 26  1  0  0  0  0
 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
  9 10  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (357)
1477

>  <Formula> (357)
C25H35ClN4O2S

>  <MolWeight> (357)
491.089

>  <Cat> (357)
S4900

>  <Name> (357)
Tenovin-6

>  <Synonyms> (357)
N/A

>  <Target> (357)
Dehydrogenase,p53,Sirtuin

>  <Form> (357)
free base

>  <CAS> (357)
1011557-82-6

>  <URL> (357)
http://selleckchem.com/products/tenovin-6.html

$$$$
Carteolol hydrochloride.cdx
csChFnd80/08022310232D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    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
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    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
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3659    1.9320    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  5  1  0  0  0  0
  9 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (358)
1487

>  <Formula> (358)
C16H25ClN2O3

>  <MolWeight> (358)
328.8343

>  <Cat> (358)
S4278

>  <Name> (358)
Carteolol HCl

>  <Synonyms> (358)
Carteolol hydrochloride,OPC-1085 hydrochloride

>  <Target> (358)
Adrenergic Receptor

>  <Form> (358)
Hydrochloride

>  <CAS> (358)
51781-21-6

>  <URL> (358)
http://selleckchem.com/products/carteolol-hci.html

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/08022310232D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7364    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    3.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3216    3.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    2.1583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
  2 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 12 27  1  1  0  0  0
  9 28  1  1  0  0  0
 17 29  1  1  0  0  0
 24 30  1  0  0  0  0
 16 31  1  6  0  0  0
M  END
>  <Mol_ID> (359)
1508

>  <Formula> (359)
C22H26ClF2NO4

>  <MolWeight> (359)
441.8959464

>  <Cat> (359)
S1549

>  <Name> (359)
Nebivolol hydrochloride (R-65824)

>  <Synonyms> (359)
R-65824 hydrochloride

>  <Target> (359)
Adrenergic Receptor

>  <Form> (359)
Hydrochloride

>  <CAS> (359)
152520-56-4

>  <URL> (359)
http://selleckchem.com/products/Nebivolol(Bystolic).html

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/08022310232D

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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  1  0  0  0
  4  9  1  1  0  0  0
  8 10  1  0  0  0  0
  9 11  2  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 24  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 29 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 38  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
 12 41  1  6  0  0  0
 15 42  1  6  0  0  0
 14 43  1  6  0  0  0
 19 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 26 47  1  6  0  0  0
 47 48  1  0  0  0  0
 32 49  1  1  0  0  0
 49 50  1  0  0  0  0
 33 51  2  0  0  0  0
 34 52  2  0  0  0  0
 29 53  1  1  0  0  0
 30 54  1  1  0  0  0
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 24 58  1  6  0  0  0
M  END
>  <Mol_ID> (360)
1509

>  <Formula> (360)
C44H69NO12

>  <MolWeight> (360)
804.01816

>  <Cat> (360)
S5003

>  <Name> (360)
Tacrolimus (FK506)

>  <Synonyms> (360)
FK506, FR900506, Fujimycin, Prograf

>  <Target> (360)
Autophagy,FKBP,phosphatase

>  <Form> (360)
free base

>  <CAS> (360)
104987-11-3

>  <URL> (360)
http://selleckchem.com/products/FK-506-(Tacrolimus).html

$$$$
Rosuvastatin calcium.cdx
csChFnd80/08022310232D

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    2.6167    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2582    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (361)
1510

>  <Formula> (361)
C44H54CaF2N6O12S2

>  <MolWeight> (361)
1001.1373664

>  <Cat> (361)
S2169

>  <Name> (361)
Rosuvastatin (ZD4522) calcium

>  <Synonyms> (361)
ZD4522 calcium

>  <Target> (361)
COVID-19,HMG-CoA Reductase

>  <Form> (361)
Calcium salt

>  <CAS> (361)
147098-20-2

>  <URL> (361)
http://selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

$$$$
Temsirolimus.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (362)
1512

>  <Formula> (362)
C56H87NO16

>  <MolWeight> (362)
1030.28708

>  <Cat> (362)
S1044

>  <Name> (362)
Temsirolimus (CCI-779)

>  <Synonyms> (362)
NSC 683864,CCI-779

>  <Target> (362)
Apoptosis related,Autophagy,mTOR

>  <Form> (362)
free base

>  <CAS> (362)
162635-04-3

>  <URL> (362)
http://selleckchem.com/products/Temsirolimus.html

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/08022310232D

 38 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (363)
1517

>  <Formula> (363)
C25H31N7O6

>  <MolWeight> (363)
525.55694

>  <Cat> (363)
S2018

>  <Name> (363)
ENMD-2076 L-(+)-Tartaric acid

>  <Synonyms> (363)
N/A

>  <Target> (363)
Aurora Kinase,FLT3,VEGFR

>  <Form> (363)
free base

>  <CAS> (363)
1291074-87-7

>  <URL> (363)
http://selleckchem.com/products/enmd-2076-l-tartaric-acid.html

$$$$
6-Benzylaminopurine.cdx
csChFnd80/08022310232D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   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  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 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
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
>  <Mol_ID> (364)
1545

>  <Formula> (364)
C12H11N5

>  <MolWeight> (364)
225.24924

>  <Cat> (364)
S4511

>  <Name> (364)
6-Benzylaminopurine

>  <Synonyms> (364)
N/A

>  <Target> (364)
ROS

>  <Form> (364)
free base

>  <CAS> (364)
1214-39-7

>  <URL> (364)
http://selleckchem.com/products/6-benzylaminopurine.html

$$$$
Fenofibric acid.cdx
csChFnd80/08022310232D

 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
    4.8825    5.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2355    2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (365)
1547

>  <Formula> (365)
C17H15ClO4

>  <MolWeight> (365)
318.7516

>  <Cat> (365)
S4527

>  <Name> (365)
Fenofibric acid

>  <Synonyms> (365)
NSC 281318, Trilipix, FNF acid

>  <Target> (365)
PPAR

>  <Form> (365)
free base

>  <CAS> (365)
42017-89-0

>  <URL> (365)
http://selleckchem.com/products/fenofibric-acid.html

$$$$
i-Inositol.cdx
csChFnd80/08022310232D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  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
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  6  8  1  1  0  0  0
  5  9  1  1  0  0  0
  3 10  1  1  0  0  0
  2 11  1  6  0  0  0
  4 12  1  6  0  0  0
M  END
>  <Mol_ID> (366)
1554

>  <Formula> (366)
C6H12O6

>  <MolWeight> (366)
180.15588

>  <Cat> (366)
S4530

>  <Name> (366)
i-Inositol

>  <Synonyms> (366)
myo-inositol

>  <Target> (366)
Others

>  <Form> (366)
free base

>  <CAS> (366)
87-89-8

>  <URL> (366)
http://selleckchem.com/products/i-inositol.html

$$$$
Bithionol.cdx
csChFnd80/08022310232D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6453    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    4.1791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    3.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    5.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2129    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    0.0199    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5058    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    5.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5081    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    4.1808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.0000    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  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (367)
1565

>  <Formula> (367)
C12H6Cl4O2S

>  <MolWeight> (367)
356.05184

>  <Cat> (367)
S4552

>  <Name> (367)
Bithionol

>  <Synonyms> (367)
Actamer

>  <Target> (367)
cAMP

>  <Form> (367)
free base

>  <CAS> (367)
97-18-7

>  <URL> (367)
http://selleckchem.com/products/bithionol.html

$$$$
Xylitol.cdx
csChFnd80/08022310232D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  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
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  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
M  END
>  <Mol_ID> (368)
1588

>  <Formula> (368)
C5H12O5

>  <MolWeight> (368)
152.14578

>  <Cat> (368)
S4546

>  <Name> (368)
Xylitol

>  <Synonyms> (368)
Adonitol, Ribitol, Xylite, D-Xylitol, Adonite

>  <Target> (368)
Autophagy

>  <Form> (368)
free base

>  <CAS> (368)
87-99-0

>  <URL> (368)
http://selleckchem.com/products/xylitol.html

$$$$
S4603 Gallic acid.cdx
csChFnd80/08022310232D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (369)
1614

>  <Formula> (369)
C7H6O5

>  <MolWeight> (369)
170.11954

>  <Cat> (369)
S4603

>  <Name> (369)
Gallic acid

>  <Synonyms> (369)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (369)
ROS

>  <Form> (369)
free base

>  <CAS> (369)
149-91-7

>  <URL> (369)
http://selleckchem.com/products/gallic-acid.html

$$$$
S4609 Diflunisal.cdx
csChFnd80/08022310232D

 18 19  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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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    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
    2.4249    0.7000    0.0000 F   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
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    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
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 F   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
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (370)
1615

>  <Formula> (370)
C13H8F2O3

>  <MolWeight> (370)
250.1976264

>  <Cat> (370)
S4609

>  <Name> (370)
Diflunisal

>  <Synonyms> (370)
Dolobid, Dolobis, Flovacil, Fluniget,MK-647

>  <Target> (370)
COX

>  <Form> (370)
free base

>  <CAS> (370)
22494-42-4

>  <URL> (370)
http://selleckchem.com/products/diflunisal.html

$$$$
S4679 Terazosin.cdx
csChFnd80/08022310232D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6413    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (371)
1633

>  <Formula> (371)
C19H26ClN5O4

>  <MolWeight> (371)
423.89384

>  <Cat> (371)
S4679

>  <Name> (371)
Terazosin HCl

>  <Synonyms> (371)
Hytrin, Zayasel, Terazosine, Flumarc, Fosfomic, Blavin

>  <Target> (371)
Adrenergic Receptor

>  <Form> (371)
hydrochloride

>  <CAS> (371)
63074-08-8

>  <URL> (371)
http://selleckchem.com/products/terazosin.html

$$$$
S4686 Escin.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (372)
1665

>  <Formula> (372)
C55H86O24

>  <MolWeight> (372)
1131.25694

>  <Cat> (372)
S4690

>  <Name> (372)
Escin

>  <Synonyms> (372)
Aescin

>  <Target> (372)
Immunology & Inflammation related

>  <Form> (372)
free base

>  <CAS> (372)
6805-41-0

>  <URL> (372)
http://selleckchem.com/products/escin.html

$$$$
S4716 Evans Blue.cdx
csChFnd80/08022310232D

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    6.9813    6.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8925    2.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892    3.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    6.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044    3.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070    6.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015    7.2631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104    4.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    2.4222    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    7.2639    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891    3.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    1.7214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2099    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    6.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3262    7.9680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066    8.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 11  2  0  0  0  0
  9 15  1  0  0  0  0
  9 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 20  2  0  0  0  0
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 15 24  2  0  0  0  0
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 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 35 37  2  0  0  0  0
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 36 37  1  0  0  0  0
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 47 49  2  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 49 52  1  0  0  0  0
 49 53  1  0  0  0  0
 50 54  1  0  0  0  0
 50 52  2  0  0  0  0
 53 55  2  0  0  0  0
 53 56  2  0  0  0  0
 53 57  1  0  0  0  0
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 18 19  1  0  0  0  0
 22 23  1  0  0  0  0
 57 58  1  0  0  0  0
 61 62  1  0  0  0  0
M  END
>  <Mol_ID> (373)
1668

>  <Formula> (373)
C34H24N6Na4O14S4

>  <MolWeight> (373)
960.80524

>  <Cat> (373)
S4716

>  <Name> (373)
Evans Blue

>  <Synonyms> (373)
Direct Blue 53,C.I.23860

>  <Target> (373)
GluR

>  <Form> (373)
sodium salt

>  <CAS> (373)
314-13-6

>  <URL> (373)
http://selleckchem.com/products/evans-blue.html

$$$$
S4708 Palmitoylethanolamide.cdx
csChFnd80/08022310232D

 21 20  0  0  0  0  0  0  0  0999 V2000
   15.7343    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5056    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9264    0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2955    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1552    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0851    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3654    0.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1735    2.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9296    0.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7102    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    0.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0057    0.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883    0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (374)
1674

>  <Formula> (374)
C18H37NO2

>  <MolWeight> (374)
299.49188

>  <Cat> (374)
S4708

>  <Name> (374)
Palmitoylethanolamide

>  <Synonyms> (374)
Palmidrol|N-palmitoylethanolamine

>  <Target> (374)
PPAR

>  <Form> (374)
free base

>  <CAS> (374)
544-31-0

>  <URL> (374)
http://selleckchem.com/products/palmitoylethanolamide.html

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/08022310232D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  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
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (375)
1681

>  <Formula> (375)
C6H12O5

>  <MolWeight> (375)
164.15648

>  <Cat> (375)
S4701

>  <Name> (375)
2-Deoxy-D-glucose (2-DG)

>  <Synonyms> (375)
2-deoxyglucose, NSC 15193, 2-Deoxy-D-arabino-hexose, D-Arabino-2-deoxyhexose

>  <Target> (375)
Apoptosis related,Carbohydrate Metabolism,HSV

>  <Form> (375)
free base

>  <CAS> (375)
154-17-6

>  <URL> (375)
http://selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4723 (-)Epicatechin.cdx
csChFnd80/08022310232D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    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
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (376)
1683

>  <Formula> (376)
C15H14O6

>  <MolWeight> (376)
290.26806

>  <Cat> (376)
S4723

>  <Name> (376)
(-)Epicatechin

>  <Synonyms> (376)
L-Epicatechin, (-)-Epicatechol

>  <Target> (376)
Antioxidant

>  <Form> (376)
free base

>  <CAS> (376)
490-46-0

>  <URL> (376)
http://selleckchem.com/products/-epicatechin.html

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/08022310232D

 52 56  0  0  0  0  0  0  0  0999 V2000
   10.9455    3.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    3.9469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9455    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1128    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7306    5.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2825    1.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5127    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1015    5.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7406    6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5410    6.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5096    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5927    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6010    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9119    7.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5510    7.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2894    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927    0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3514    8.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9134    9.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988    7.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    7.7247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6894    2.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7092    8.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3860    9.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    8.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883   10.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8594   10.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2586   11.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5667   10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    6.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7261   12.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    7.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  1  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
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 11 18  2  0  0  0  0
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M  END
>  <Mol_ID> (377)
1688

>  <Formula> (377)
C36H30O16

>  <MolWeight> (377)
718.6138

>  <Cat> (377)
S4735

>  <Name> (377)
Salvianolic acid B

>  <Synonyms> (377)
Sal B, Lithospermate B, Lithospermic acid B

>  <Target> (377)
Sirtuin

>  <Form> (377)
free base

>  <CAS> (377)
121521-90-2

>  <URL> (377)
http://selleckchem.com/products/salvianolic-acid-b.html

$$$$
S4747 Jervine.cdx
csChFnd80/08022310232D

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   10.1465    5.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8888    6.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5254    6.8993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.7131    7.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (378)
1693

>  <Formula> (378)
C27H39NO3

>  <MolWeight> (378)
425.60346

>  <Cat> (378)
S4747

>  <Name> (378)
Jervine

>  <Synonyms> (378)
11-Ketocyclopamine

>  <Target> (378)
Hedgehog/Smoothened

>  <Form> (378)
free base

>  <CAS> (378)
469-59-0

>  <URL> (378)
http://selleckchem.com/products/jervine.html

$$$$
S4738 Arctiin.cdx
csChFnd80/08022310232D

 38 41  0  0  0  0  0  0  0  0999 V2000
   12.3073    2.2629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9626    2.1715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0073    3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8925    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0442    3.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6579    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4093    3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9194    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6660    2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3789    0.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1157    4.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1061    2.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7709    4.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1936    1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5195    4.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5160    2.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (379)
1696

>  <Formula> (379)
C27H34O11

>  <MolWeight> (379)
534.55226

>  <Cat> (379)
S4738

>  <Name> (379)
Arctiin

>  <Synonyms> (379)
Arctigenin-4-Glucoside, NSC 315527

>  <Target> (379)
AdipoR

>  <Form> (379)
free base

>  <CAS> (379)
20362-31-6

>  <URL> (379)
http://selleckchem.com/products/arctiin.html

$$$$
S4752 Corticosterone.cdx
csChFnd80/08022310232D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8554    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2803    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0636    0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    4.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    5.2743    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
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  1  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
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  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
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M  END
>  <Mol_ID> (380)
1704

>  <Formula> (380)
C21H30O4

>  <MolWeight> (380)
346.4605

>  <Cat> (380)
S4752

>  <Name> (380)
Corticosterone (NSC-9705)

>  <Synonyms> (380)
17-deoxycortisol, 11¦Â,21-dihydroxyprogesterone

>  <Target> (380)
Glucocorticoid Receptor

>  <Form> (380)
free base

>  <CAS> (380)
50-22-6

>  <URL> (380)
http://selleckchem.com/products/corticosterone.html

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/08022310232D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.9118    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1240    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 10  1  0  0  0  0
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  7 10  2  0  0  0  0
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  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
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 18 19  1  0  0  0  0
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 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (381)
1715

>  <Formula> (381)
C18H16O8

>  <MolWeight> (381)
360.31484

>  <Cat> (381)
S3612

>  <Name> (381)
Rosmarinic acid

>  <Synonyms> (381)
Rosemary acid

>  <Target> (381)
Complement System,I¦ÊB/IKK

>  <Form> (381)
free base

>  <CAS> (381)
20283-92-5

>  <URL> (381)
http://selleckchem.com/products/rosmarinic-acid.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/08022310232D

 70 77  0  0  0  0  0  0  0  0999 V2000
   11.8879   14.3792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   15.0858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8879   13.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1895   13.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611   16.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   12.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3940   12.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2955   14.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   16.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8879   17.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.6611   13.5797    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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 16  9  1  1  0  0  0
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 52 70  1  0  0  0  0
M  END
>  <Mol_ID> (382)
1728

>  <Formula> (382)
C48H78O19

>  <MolWeight> (382)
959.12152

>  <Cat> (382)
S3616

>  <Name> (382)
Asiaticoside

>  <Synonyms> (382)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (382)
ROS

>  <Form> (382)
free base

>  <CAS> (382)
16830-15-2

>  <URL> (382)
http://selleckchem.com/products/asiaticoside.html

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/08022310232D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (383)
1729

>  <Formula> (383)
C30H52O4

>  <MolWeight> (383)
476.73148

>  <Cat> (383)
S3617

>  <Name> (383)
(20S)-Protopanaxatriol

>  <Synonyms> (383)
g-PPT, 20(S)-APPT

>  <Target> (383)
Estrogen/progestogen Receptor,Glucocorticoid Receptor

>  <Form> (383)
free base

>  <CAS> (383)
34080-08-5

>  <URL> (383)
http://selleckchem.com/products/20s-protopanaxatriol.html

$$$$
S3633 Pyrrolidinedithiocarbamate (ammonium).cdx
csChFnd80/08022310232D

  9  8  0  0  0  0  0  0  0  0999 V2000
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  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (384)
1730

>  <Formula> (384)
C5H12N2S2

>  <MolWeight> (384)
164.29218

>  <Cat> (384)
S3633

>  <Name> (384)
Pyrrolidinedithiocarbamate ammonium

>  <Synonyms> (384)
APDC, PDTC, Pyrrolidine dithiocarbamic acid ammonium salt

>  <Target> (384)
NF-¦ÊB

>  <Form> (384)
ammonium salt

>  <CAS> (384)
5108-96-3

>  <URL> (384)
http://selleckchem.com/products/pyrrolidinedithiocarbamate-ammoniumammonium.html

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/08022310232D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.7509    2.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    3.5533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5841    3.5548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0184    2.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    6.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    5.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160    4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    4.6475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4441    4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553    6.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    6.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    6.0001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    8.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3505    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    7.3991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    3.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
  9 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  5 14  2  0  0  0  0
  8 15  2  0  0  0  0
 12 16  2  0  0  0  0
  4 17  2  0  0  0  0
 13 18  1  6  0  0  0
  9 19  1  6  0  0  0
M  END
>  <Mol_ID> (385)
1734

>  <Formula> (385)
C15H18O2

>  <MolWeight> (385)
230.30222

>  <Cat> (385)
S3615

>  <Name> (385)
Dehydrocostus Lactone

>  <Synonyms> (385)
N/A

>  <Target> (385)
I¦ÊB/IKK

>  <Form> (385)
free base

>  <CAS> (385)
477-43-0

>  <URL> (385)
http://selleckchem.com/products/dehydrocostus-lactone.html

$$$$
S3629 Syringic acid.cdx
csChFnd80/08022310232D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8440    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    3.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    1.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    6.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (386)
1735

>  <Formula> (386)
C9H10O5

>  <MolWeight> (386)
198.1727

>  <Cat> (386)
S3629

>  <Name> (386)
Syringic acid

>  <Synonyms> (386)
3,5-dimethyl ether Gallic Acid, 3,5-dimethoxy-4-hydroxy Benzoic Acid, NSC 2129, SYRA

>  <Target> (386)
Antioxidant

>  <Form> (386)
free base

>  <CAS> (386)
530-57-4

>  <URL> (386)
http://selleckchem.com/products/syringic-acid.html

$$$$
S3630 Methyl Vanillate.cdx
csChFnd80/08022310232D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6085    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    4.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326    4.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    6.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    0.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (387)
1736

>  <Formula> (387)
C9H10O4

>  <MolWeight> (387)
182.1733

>  <Cat> (387)
S3630

>  <Name> (387)
Methyl Vanillate

>  <Synonyms> (387)
N/A

>  <Target> (387)
Wnt/beta-catenin

>  <Form> (387)
free base

>  <CAS> (387)
3943-74-6

>  <URL> (387)
http://selleckchem.com/products/methyl-vanillate.html

$$$$
S3665 Trolox.cdx
csChFnd80/08022310232D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6386    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    2.1069    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2164    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444    2.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3464    1.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208    3.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (388)
1756

>  <Formula> (388)
C14H18O4

>  <MolWeight> (388)
250.29032

>  <Cat> (388)
S3665

>  <Name> (388)
Trolox

>  <Synonyms> (388)
N/A

>  <Target> (388)
Vitamin

>  <Form> (388)
free base

>  <CAS> (388)
53188-07-1

>  <URL> (388)
http://selleckchem.com/products/trolox.html

$$$$
S3660 Uniconazole.cdx
csChFnd80/08022310232D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6377    6.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    7.7003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    9.8551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592    8.5159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    5.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    5.6002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4939    8.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348    9.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    4.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  2  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  4  2  0  0  0  0
 10  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  6  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 13 12  1  0  0  0  0
 12 17  2  0  0  0  0
 17 14  1  0  0  0  0
 16 15  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <Mol_ID> (389)
1758

>  <Formula> (389)
C15H18ClN3O

>  <MolWeight> (389)
291.77592

>  <Cat> (389)
S3660

>  <Name> (389)
Uniconazole (S 3307D)

>  <Synonyms> (389)
XE 1019D

>  <Target> (389)
P450 (e.g. CYP17)

>  <Form> (389)
free base

>  <CAS> (389)
83657-22-1

>  <URL> (389)
http://selleckchem.com/products/uniconazole.html

$$$$
S3648 Amlexanox.cdx
csChFnd80/08022310232D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2876    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0814    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    4.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7418    2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9513    2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9518    0.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1578    2.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9513    4.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    2.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065    4.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (390)
1777

>  <Formula> (390)
C16H14N2O4

>  <MolWeight> (390)
298.29336

>  <Cat> (390)
S3648

>  <Name> (390)
Amlexanox (AA-673)

>  <Synonyms> (390)
CHX-3673, Amoxanox

>  <Target> (390)
Immunology & Inflammation related,I¦ÊB/IKK,TBK1

>  <Form> (390)
free base

>  <CAS> (390)
68302-57-8

>  <URL> (390)
http://selleckchem.com/products/amlexanox.html

$$$$
S3673 Sulfaphenazole.cdx
csChFnd80/08022310232D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.4337    4.1941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995    5.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5576    5.0232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678    4.5471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173    6.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1227    6.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806    5.5344    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6660    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2323    0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933    6.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    4.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592    6.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4541    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055    7.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    6.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    8.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    7.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872    8.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.4406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 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> (391)
1786

>  <Formula> (391)
C15H14N4O2S

>  <MolWeight> (391)
314.36226

>  <Cat> (391)
S3673

>  <Name> (391)
Sulfaphenazole

>  <Synonyms> (391)
Depocid, Depotsulfonamide, Plisulfan, Raziosulfa

>  <Target> (391)
P450 (e.g. CYP17)

>  <Form> (391)
free base

>  <CAS> (391)
526-08-9

>  <URL> (391)
http://selleckchem.com/products/sulfaphenazole.html

$$$$
S3720 Elafibranor.cdx
csChFnd80/08022310232D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   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
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    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
   13.3368    4.2000    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
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2468    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 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
 23 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
>  <Mol_ID> (392)
1795

>  <Formula> (392)
C22H24O4S

>  <MolWeight> (392)
384.48856

>  <Cat> (392)
S3720

>  <Name> (392)
Elafibranor

>  <Synonyms> (392)
GFT505

>  <Target> (392)
PPAR

>  <Form> (392)
free base

>  <CAS> (392)
923978-27-2

>  <URL> (392)
http://selleckchem.com/products/elafibranor.html

$$$$
S3680 NLRP3 Inflammasome Inhibitor I.cdx
csChFnd80/08022310232D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0368    5.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6368    7.5076    0.0000 O   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
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 10  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  2  0  0  0  0
  6 24  1  0  0  0  0
M  END
>  <Mol_ID> (393)
1814

>  <Formula> (393)
C16H17ClN2O4S

>  <MolWeight> (393)
368.83518

>  <Cat> (393)
S3680

>  <Name> (393)
NLRP3 Inflammasome Inhibitor I

>  <Synonyms> (393)
N/A

>  <Target> (393)
NLRP3

>  <Form> (393)
free base

>  <CAS> (393)
16673-34-0

>  <URL> (393)
http://selleckchem.com/products/nlrp3-Inflammasome-inhibitor-i.html

$$$$
S3643 Amitraz.cdx
csChFnd80/08022310232D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6464    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599    2.8247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    4.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    2.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    2.8253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1252    2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265    2.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1252    4.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1391    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5613    0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (394)
1829

>  <Formula> (394)
C19H23N3

>  <MolWeight> (394)
293.40602

>  <Cat> (394)
S3643

>  <Name> (394)
Amitraz

>  <Synonyms> (394)
NSC 324552

>  <Target> (394)
Adrenergic Receptor

>  <Form> (394)
free base

>  <CAS> (394)
33089-61-1

>  <URL> (394)
http://selleckchem.com/products/amitraz.html

$$$$
S3942 Cardamonin.cdx
csChFnd80/08022310232D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.8998    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
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (395)
1838

>  <Formula> (395)
C16H14O4

>  <MolWeight> (395)
270.27996

>  <Cat> (395)
S3867

>  <Name> (395)
(E)-Cardamonin

>  <Synonyms> (395)
Alpinetin chalcone, cardamomin

>  <Target> (395)
NF-¦ÊB,TRP Channel

>  <Form> (395)
free base

>  <CAS> (395)
19309-14-9

>  <URL> (395)
http://selleckchem.com/products/e-cardamoni.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/08022310232D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.5458    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    2.1429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1209    2.8429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9085    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    4.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9749    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155    2.0977    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
   10.9804    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583    0.7460    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
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  4  7  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
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (396)
1841

>  <Formula> (396)
C18H22O4

>  <MolWeight> (396)
302.36488

>  <Cat> (396)
S3984

>  <Name> (396)
Nordihydroguaiaretic acid (NDGA)

>  <Synonyms> (396)
N/A

>  <Target> (396)
Apoptosis related,Autophagy,Epigenetic Reader Domain,Ferroptosis,HER2,IGF-1R,Lipoxygenase

>  <Form> (396)
free base

>  <CAS> (396)
500-38-9

>  <URL> (396)
http://selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
S3822 Schisandrin A.cdx
csChFnd80/08022310232D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.9215    5.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    6.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700    4.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134    4.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655    6.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    7.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    3.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    5.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134    4.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    8.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    6.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    8.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063    7.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    2.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    2.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263    5.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013    5.0541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1881    9.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    8.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2984    6.4541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8430    0.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993    1.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   10.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820    9.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107   11.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5907    6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5959    4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 19  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 22 29  1  6  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (397)
1851

>  <Formula> (397)
C24H32O6

>  <MolWeight> (397)
416.50728

>  <Cat> (397)
S3822

>  <Name> (397)
Schisandrin A

>  <Synonyms> (397)
Deoxyschizandrin, Wuweizisu A

>  <Target> (397)
AdipoR

>  <Form> (397)
free base

>  <CAS> (397)
61281-38-7

>  <URL> (397)
http://selleckchem.com/products/schisandrin-a.html

$$$$
S3824 Quercitrin.cdx
csChFnd80/08022310232D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    6.9967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    8.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    9.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2821    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9138    6.9902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9175    8.3902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7107   10.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1318    9.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  6  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  6  0  0  0
 26 31  1  6  0  0  0
 26 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (398)
1853

>  <Formula> (398)
C21H20O11

>  <MolWeight> (398)
448.3769

>  <Cat> (398)
S3824

>  <Name> (398)
Quercitrin

>  <Synonyms> (398)
3-rhamnosyl quercetin, Sophoretin, Meletin, Xanthaurine

>  <Target> (398)
Immunology & Inflammation related

>  <Form> (398)
free base

>  <CAS> (398)
522-12-3

>  <URL> (398)
http://selleckchem.com/products/quercitrin.html

$$$$
S3838 Carnosic acid.cdx
csChFnd80/08022310232D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0439    4.2039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8345    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    3.4901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0439    5.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389    5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712    4.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    6.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6712    6.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064    4.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    6.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    4.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    4.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117    2.7724    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  6  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (399)
1863

>  <Formula> (399)
C20H28O4

>  <MolWeight> (399)
332.43392

>  <Cat> (399)
S3838

>  <Name> (399)
Carnosic acid

>  <Synonyms> (399)
Salvin

>  <Target> (399)
ROS

>  <Form> (399)
free base

>  <CAS> (399)
3650-09-7

>  <URL> (399)
http://selleckchem.com/products/carnosic-acid.html

$$$$
S3840 Baohuoside I.cdx
csChFnd80/08022310232D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  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
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   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
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
  3 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 29 34  1  1  0  0  0
 32 35  1  1  0  0  0
 30 36  1  1  0  0  0
 31 37  1  6  0  0  0
M  END
>  <Mol_ID> (400)
1864

>  <Formula> (400)
C27H30O10

>  <MolWeight> (400)
514.5211

>  <Cat> (400)
S3840

>  <Name> (400)
Baohuoside I

>  <Synonyms> (400)
Icariside II

>  <Target> (400)
ROS

>  <CAS> (400)
113558-15-9

>  <URL> (400)
http://selleckchem.com/products/baohuoside-i.html

$$$$
S3841 Eleutheroside B.cdx
csChFnd80/08022310232D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0606    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4855    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.1062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6979    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    4.9065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2159    2.8033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    0.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9104    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4221    6.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1228    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    7.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3352    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  6  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  6  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (401)
1865

>  <Formula> (401)
C17H24O9

>  <MolWeight> (401)
372.36706

>  <Cat> (401)
S3841

>  <Name> (401)
Eleutheroside B

>  <Synonyms> (401)
syringin, Syringoside, Lilacin

>  <Target> (401)
Immunology & Inflammation related

>  <Form> (401)
free base

>  <CAS> (401)
118-34-3

>  <URL> (401)
http://selleckchem.com/products/eleutheroside-b.html

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/08022310232D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 14  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  6  0  0  0
 29 30  1  0  0  0  0
 26 31  1  1  0  0  0
 25 32  1  6  0  0  0
 24 33  1  1  0  0  0
M  END
>  <Mol_ID> (402)
1866

>  <Formula> (402)
C21H20O12

>  <MolWeight> (402)
464.3763

>  <Cat> (402)
S3842

>  <Name> (402)
Isoquercitrin

>  <Synonyms> (402)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (402)
Wnt/beta-catenin

>  <Form> (402)
free base

>  <CAS> (402)
482-35-9

>  <URL> (402)
http://selleckchem.com/products/isoquercitrin.html

$$$$
S3957 Gamma-Oryzanol.cdx
csChFnd80/08022310232D

 47 52  0  0  0  0  0  0  0  0999 V2000
   14.5413    4.9362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3308    4.2329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7557    4.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3271    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5376    6.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    2.8328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1165    4.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9662    4.9427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7595    2.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7481    7.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1239    2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9058    4.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9624    6.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2988    4.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1163    3.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9096    2.8262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0267    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2269    1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2926    6.7788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1050    7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1187    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6970    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7217    8.1114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4867    2.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0903    8.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7821    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    4.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5193    9.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8880   10.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3170   11.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    2.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6856   11.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3774   12.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    2.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    1.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7519    5.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6449    7.1411    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  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  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
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  1  0  0  0
 15 22  1  0  0  0  0
 17 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 22  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  6  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  2  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
  6 45  1  6  0  0  0
  3 46  1  1  0  0  0
 20 47  1  6  0  0  0
M  END
>  <Mol_ID> (403)
1867

>  <Formula> (403)
C40H58O4

>  <MolWeight> (403)
602.88612

>  <Cat> (403)
S3957

>  <Name> (403)
Gamma-Oryzanol

>  <Synonyms> (403)
N/A

>  <Target> (403)
DNA Methyltransferase

>  <Form> (403)
free base

>  <CAS> (403)
11042-64-1

>  <URL> (403)
http://selleckchem.com/products/gamma-oryzanol.html

$$$$
S3764 Isoferulic Acid.cdx
csChFnd80/08022310232D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8451    3.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    4.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7407    3.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    5.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (404)
1880

>  <Formula> (404)
C10H10O4

>  <MolWeight> (404)
194.184

>  <Cat> (404)
S3764

>  <Name> (404)
Isoferulic Acid

>  <Synonyms> (404)
Hesperetic acid, Hesperetate, Isoferulate

>  <Target> (404)
Adrenergic Receptor

>  <Form> (404)
free base

>  <CAS> (404)
537-73-5

>  <URL> (404)
http://selleckchem.com/products/isoferulic-acid.html

$$$$
S3777 Gentiopicroside.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (405)
1881

>  <Formula> (405)
C16H20O9

>  <MolWeight> (405)
356.3246

>  <Cat> (405)
S3777

>  <Name> (405)
Gentiopicroside

>  <Synonyms> (405)
Gentiopicrin

>  <Target> (405)
P450 (e.g. CYP17)

>  <Form> (405)
free base

>  <CAS> (405)
20831-76-9

>  <URL> (405)
http://selleckchem.com/products/gentiopicroside.html

$$$$
S3786 Glabridin.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (406)
1885

>  <Formula> (406)
C20H20O4

>  <MolWeight> (406)
324.3704

>  <Cat> (406)
S3786

>  <Name> (406)
Glabridin

>  <Synonyms> (406)
Q-100692, KB-289522, LS-176045

>  <Target> (406)
GABA Receptor,PPAR

>  <Form> (406)
free base

>  <CAS> (406)
59870-68-7

>  <URL> (406)
http://selleckchem.com/products/glabridin.html

$$$$
S3811 Ginsenoside Re.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (407)
1907

>  <Formula> (407)
C48H82O18

>  <MolWeight> (407)
947.15388

>  <Cat> (407)
S3811

>  <Name> (407)
Ginsenoside Re

>  <Synonyms> (407)
Panaxoside Re, Sanchinoside Re, Chikusetsusaponin Ivc

>  <Target> (407)
Beta Amyloid,JNK,NF-¦ÊB

>  <Form> (407)
free base

>  <CAS> (407)
52286-59-6

>  <URL> (407)
http://selleckchem.com/products/ginsenoside-re.html

$$$$
S3885 Pyrogallol.cdx
csChFnd80/08022310232D

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  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (408)
1909

>  <Formula> (408)
C6H6O3

>  <MolWeight> (408)
126.11004

>  <Cat> (408)
S3885

>  <Name> (408)
Pyrogallol

>  <Synonyms> (408)
1,2,3-trihydroxybenzene

>  <Target> (408)
ROS

>  <Form> (408)
free base

>  <CAS> (408)
87-66-1

>  <URL> (408)
http://selleckchem.com/products/pyrogallol.html

$$$$
S3874 Curcumenol.cdx
csChFnd80/08022310232D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.7647    2.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7647    4.3230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4640    4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963    2.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6968    5.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    4.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    3.6623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3070    2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    3.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    6.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    3.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647    5.5655    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  6  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  1  0  0  0  0
  2 18  1  1  0  0  0
  8  3  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (409)
1916

>  <Formula> (409)
C15H22O2

>  <MolWeight> (409)
234.33398

>  <Cat> (409)
S3874

>  <Name> (409)
Curcumenol

>  <Synonyms> (409)
N/A

>  <Target> (409)
NF-¦ÊB,P450 (e.g. CYP17)

>  <Form> (409)
free base

>  <CAS> (409)
19431-84-6

>  <URL> (409)
http://selleckchem.com/products/curcumenol.html

$$$$
S3878 Bavachinin.cdx
csChFnd80/08022310232D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2761    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953    2.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    4.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    2.7984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8531    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    4.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    6.2764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    4.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    6.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (410)
1919

>  <Formula> (410)
C21H22O4

>  <MolWeight> (410)
338.39698

>  <Cat> (410)
S3878

>  <Name> (410)
Bavachinin

>  <Synonyms> (410)
7-O-Methylbavachin

>  <Target> (410)
PPAR

>  <Form> (410)
free base

>  <CAS> (410)
19879-30-2

>  <URL> (410)
http://selleckchem.com/products/bavachinin.html

$$$$
S3802 Trigonelline Hydrochloride.cdx
csChFnd80/08022310232D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4322    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    3.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    1.1689    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (411)
1924

>  <Formula> (411)
C7H8ClNO2

>  <MolWeight> (411)
173.59692

>  <Cat> (411)
S3802

>  <Name> (411)
Trigonelline Hydrochloride

>  <Synonyms> (411)
Nicotinic acid N-methylbetaine Hydrochloride, Coffearine Hydrochloride, Gynesine Hydrochloride

>  <Target> (411)
Bacterial

>  <Form> (411)
chloride

>  <CAS> (411)
6138-41-6

>  <URL> (411)
http://selleckchem.com/products/trigonelline-hydrochloride.html

$$$$
S3808 Mangiferin.cdx
csChFnd80/08022310232D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4961    4.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961    5.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7132    6.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    2.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9238    4.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    2.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9207    5.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031    5.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    3.5216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1392    3.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377    6.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    4.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    2.1158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3637    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3281    5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    3.5195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6432    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0895    1.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5691    3.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5682    6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    2.1114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2015    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13  7  1  1  0  0  0
  7 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 19 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
 22 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (412)
1928

>  <Formula> (412)
C19H18O11

>  <MolWeight> (412)
422.33962

>  <Cat> (412)
S3808

>  <Name> (412)
Mangiferin

>  <Synonyms> (412)
Alpizarin, Chinomin, Hedysarid

>  <Target> (412)
NF-¦ÊB,Nrf2

>  <Form> (412)
free base

>  <CAS> (412)
4773-96-0

>  <URL> (412)
http://selleckchem.com/products/mangiferin.html

$$$$
S3901 Astragaloside IV.cdx
csChFnd80/08022310232D

 58 65  0  0  0  0  0  0  0  0999 V2000
    9.6984    9.2105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4740    8.5036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9007    8.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4602    9.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6984   10.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    7.0593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2549    9.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480    9.2364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9007    7.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090   11.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7465    6.3343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2584    6.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0158    8.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1480   10.6287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4779    8.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6659    7.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7465    4.9347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0509    7.0503    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1859    5.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9584    5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4140   11.1992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9684   12.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3011    9.9945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9715    4.2274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8384    6.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6264   11.8992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7011    9.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9756    2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6317    7.0470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9079   12.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2364   10.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2474    2.0903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4215    4.2517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    6.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6298    8.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9085   13.8162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5399   14.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4317    2.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2474    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6339    4.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4161    4.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    9.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0266   14.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6441    2.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (413)
1934

>  <Formula> (413)
C41H68O14

>  <MolWeight> (413)
784.97022

>  <Cat> (413)
S3901

>  <Name> (413)
Astragaloside IV

>  <Synonyms> (413)
AST-IV, AS-IV

>  <Target> (413)
Akt,ERK,JNK,mTOR,NF-¦ÊB

>  <Form> (413)
free base

>  <CAS> (413)
84687-43-4

>  <URL> (413)
http://selleckchem.com/products/sastragaloside-iv.html

$$$$
S3796 Rebaudioside A.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (414)
1942

>  <Formula> (414)
C44H70O23

>  <MolWeight> (414)
967.0128

>  <Cat> (414)
S3796

>  <Name> (414)
Rebaudioside A

>  <Synonyms> (414)
Reb A, Glycoside A3, Stevioside A3

>  <Target> (414)
Carbohydrate Metabolism

>  <Form> (414)
free base

>  <CAS> (414)
58543-16-1

>  <URL> (414)
http://selleckchem.com/products/rebaudioside-a.html

$$$$
S3927 Swertiamarin.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (415)
1952

>  <Formula> (415)
C16H22O10

>  <MolWeight> (415)
374.33988

>  <Cat> (415)
S3927

>  <Name> (415)
Swertiamarin

>  <Synonyms> (415)
Swertiamaroside

>  <Target> (415)
Others

>  <Form> (415)
free base

>  <CAS> (415)
17388-39-5

>  <URL> (415)
http://selleckchem.com/products/swertiamarin.html

$$$$
S4797 Nicergoline.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (416)
1954

>  <Formula> (416)
C24H26BrN3O3

>  <MolWeight> (416)
484.38554

>  <Cat> (416)
S4797

>  <Name> (416)
Nicergoline

>  <Synonyms> (416)
N/A

>  <Target> (416)
Adrenergic Receptor

>  <Form> (416)
free base

>  <CAS> (416)
27848-84-6

>  <URL> (416)
http://selleckchem.com/products/nicergoline.html

$$$$
LY2109761.cdx
csChFnd80/08022310232D

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 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (417)
1956

>  <Formula> (417)
C26H27N5O2

>  <MolWeight> (417)
441.52488

>  <Cat> (417)
S2704

>  <Name> (417)
LY2109761

>  <Synonyms> (417)
N/A

>  <Target> (417)
Apoptosis related,Autophagy,TGF-beta/Smad

>  <Form> (417)
Free Base

>  <CAS> (417)
700874-71-1

>  <URL> (417)
http://selleckchem.com/products/ly2109761.html

$$$$
LY364947.cdx
csChFnd80/08022310232D

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 13 16  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
>  <Mol_ID> (418)
1960

>  <Formula> (418)
C17H12N4

>  <MolWeight> (418)
272.30398

>  <Cat> (418)
S2805

>  <Name> (418)
LY364947

>  <Synonyms> (418)
HTS 466284

>  <Target> (418)
Casein Kinase,Mixed Lineage Kinase,RIP kinase,TGF-beta/Smad

>  <Form> (418)
Free Base

>  <CAS> (418)
396129-53-6

>  <URL> (418)
http://selleckchem.com/products/ly364947.html

$$$$
Torin 1.cdx
csChFnd80/08022310232D

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 32 35  1  0  0  0  0
 28 32  1  0  0  0  0
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 29 36  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
>  <Mol_ID> (419)
1962

>  <Formula> (419)
C35H28F3N5O2

>  <MolWeight> (419)
607.6243296

>  <Cat> (419)
S2827

>  <Name> (419)
Torin 1

>  <Synonyms> (419)
N/A

>  <Target> (419)
Autophagy,mTOR

>  <Form> (419)
Free Base

>  <CAS> (419)
1222998-36-8

>  <URL> (419)
http://selleckchem.com/products/torin-1.html

$$$$
TG 100713.cdx
csChFnd80/08022310232D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (420)
1967

>  <Formula> (420)
C12H10N6O

>  <MolWeight> (420)
254.2474

>  <Cat> (420)
S2870

>  <Name> (420)
TG100713

>  <Synonyms> (420)
N/A

>  <Target> (420)
PI3K

>  <Form> (420)
Free Base

>  <CAS> (420)
925705-73-3

>  <URL> (420)
http://selleckchem.com/products/tg-100713.html

$$$$
KY02111.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (421)
1970

>  <Formula> (421)
C18H17ClN2O3S

>  <MolWeight> (421)
376.85718

>  <Cat> (421)
S7096

>  <Name> (421)
KY02111

>  <Synonyms> (421)
N/A

>  <Target> (421)
Wnt/beta-catenin

>  <Form> (421)
free base

>  <CAS> (421)
1118807-13-8

>  <URL> (421)
http://selleckchem.com/products/ky02111.html

$$$$
PD168393.cdx
csChFnd80/08022310232D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (422)
1974

>  <Formula> (422)
C17H13BrN4O

>  <MolWeight> (422)
369.21532

>  <Cat> (422)
S7039

>  <Name> (422)
PD168393

>  <Synonyms> (422)
N/A

>  <Target> (422)
EGFR

>  <Form> (422)
free base

>  <CAS> (422)
194423-15-9

>  <URL> (422)
http://selleckchem.com/products/pd168393.html

$$$$
VU 0364439.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (423)
1975

>  <Formula> (423)
C18H13Cl2N3O3S

>  <MolWeight> (423)
422.28512

>  <Cat> (423)
S8035

>  <Name> (423)
VU 0364439

>  <Synonyms> (423)
N/A

>  <Target> (423)
GluR

>  <Form> (423)
Free Base

>  <CAS> (423)
1246086-78-1

>  <URL> (423)
http://selleckchem.com/products/vu-0364439.html

$$$$
Bacitracin.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (424)
1986

>  <Formula> (424)
C65H101N17O16S

>  <MolWeight> (424)
1408.66674

>  <Cat> (424)
S4146

>  <Name> (424)
Bacitracin

>  <Synonyms> (424)
N/A

>  <Target> (424)
Bacterial,Selection Antibiotics for Transfected Cell

>  <Form> (424)
free base

>  <CAS> (424)
1405-87-4

>  <URL> (424)
http://selleckchem.com/products/bacitracin.html

$$$$
LDK378.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (425)
1987

>  <Formula> (425)
C28H36ClN5O3S

>  <MolWeight> (425)
558.13514

>  <Cat> (425)
S7083

>  <Name> (425)
Ceritinib (LDK378)

>  <Synonyms> (425)
N/A

>  <Target> (425)
ALK,FLT3,IGF-1R,Serine/threonin kinase

>  <Form> (425)
free base

>  <CAS> (425)
1032900-25-6

>  <URL> (425)
http://selleckchem.com/products/ldk378.html

$$$$
SANT-1.cdx
csChFnd80/08022310232D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 11  7  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (426)
1992

>  <Formula> (426)
C23H27N5

>  <MolWeight> (426)
373.49398

>  <Cat> (426)
S7092

>  <Name> (426)
SANT-1

>  <Synonyms> (426)
N/A

>  <Target> (426)
Hedgehog/Smoothened

>  <Form> (426)
free base

>  <CAS> (426)
304909-07-7

>  <URL> (426)
http://selleckchem.com/products/sant-1.html

$$$$
AGI5198.cdx
csChFnd80/08022310232D

 34 37  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
    0.0000    4.9000    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
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    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
    7.2746    6.3000    0.0000 C   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
    8.4870    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
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 F   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    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.7290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4820    6.1388    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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (427)
2003

>  <Formula> (427)
C27H31FN4O2

>  <MolWeight> (427)
462.5590432

>  <Cat> (427)
S7185

>  <Name> (427)
AGI-5198

>  <Synonyms> (427)
IDH-C35

>  <Target> (427)
Dehydrogenase

>  <Form> (427)
free base

>  <CAS> (427)
1355326-35-0

>  <URL> (427)
http://selleckchem.com/products/agi-5198.html

$$$$
S3923 Ginsenoside Rg1.cdx
csChFnd80/08022310232D

 59 64  0  0  0  0  0  0  0  0999 V2000
    4.8233   10.3438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0421    9.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6045    9.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8009   11.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386   10.3438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0421    8.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0421   11.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045    8.2409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4154   10.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   11.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9974   12.4693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2386   11.7632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5837    9.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386    8.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233    7.5347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1966    9.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5465   12.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.1966    8.2409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.1550   12.0234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2929   15.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3822   10.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5297   11.9565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5115   16.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9989    9.6156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1690   10.7005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3027   13.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3960    9.5264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2483    8.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5662   10.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9905    8.2409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8429    7.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233    8.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045    6.8437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386   13.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9183    5.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324    4.1650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7421    3.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386    3.4600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7399    2.1245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1787    2.0853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3437    4.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    1.4196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4963    1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466    1.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5019   17.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7191   18.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2753   18.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668   15.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 42  1  6  0  0  0
  9 17  1  0  0  0  0
 11 18  1  1  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 43  1  1  0  0  0
 13 20  1  0  0  0  0
 15 44  1  6  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  1  1  0  0  0
 21 25  1  1  0  0  0
 24 26  1  1  0  0  0
 24 27  1  0  0  0  0
 24 59  1  0  0  0  0
 28 26  1  1  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  6  0  0  0
 32 56  2  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  1  0  0  0
 34 38  1  1  0  0  0
 34 36  1  0  0  0  0
 36 39  1  6  0  0  0
 37 40  1  0  0  0  0
 45 44  1  1  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  6  0  0  0
 48 51  1  0  0  0  0
 48 52  1  1  0  0  0
 49 53  1  1  0  0  0
 49 51  1  0  0  0  0
 51 54  1  6  0  0  0
 52 55  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END
>  <Mol_ID> (428)
2015

>  <Formula> (428)
C42H72O14

>  <MolWeight> (428)
801.01268

>  <Cat> (428)
S3923

>  <Name> (428)
Ginsenoside Rg1

>  <Synonyms> (428)
Ginsenoside A2, Panaxoside A, Panaxoside Rg1, Sanchinoside C1, Sanchinoside Rg1

>  <Target> (428)
Beta Amyloid,NF-¦ÊB

>  <Form> (428)
free base

>  <CAS> (428)
22427-39-0

>  <URL> (428)
http://selleckchem.com/products/ginsenoside-rg1.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/08022310232D

 81 88  0  0  0  0  0  0  0  0999 V2000
   13.1660    8.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3997    7.8581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9531    7.9204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1660   10.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6332    8.6148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3997    6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3997    9.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9531    6.5103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7197    8.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9841    9.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3997   10.6984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6332   10.0040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0696    8.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6023    6.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3430    2.0215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1717    4.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4761   16.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2399   18.2652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1717    1.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6380   16.8821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4418   18.9717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0372   18.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6209   18.2882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.8085   16.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4658   20.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7919   18.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0190   16.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1660    7.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9841    5.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6023   11.0822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1005   11.2376    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 78  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
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  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 79  1  6  0  0  0
  9 17  1  0  0  0  0
 11 18  1  1  0  0  0
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 13 20  1  0  0  0  0
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 16 22  1  0  0  0  0
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 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 81  1  6  0  0  0
 21 25  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  6  0  0  0
 29 25  1  1  0  0  0
 30 26  1  1  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  6  0  0  0
 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 41  1  0  0  0  0
 35 42  1  6  0  0  0
 36 43  2  0  0  0  0
 44 37  1  1  0  0  0
 38 45  1  0  0  0  0
 38 46  1  1  0  0  0
 39 47  1  1  0  0  0
 39 45  1  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  1  0  0  0
 41 50  1  1  0  0  0
 41 48  1  0  0  0  0
 43 51  1  0  0  0  0
 43 52  1  0  0  0  0
 44 53  1  0  0  0  0
 44 54  1  0  0  0  0
 45 55  1  6  0  0  0
 47 56  1  0  0  0  0
 48 57  1  6  0  0  0
 49 58  1  0  0  0  0
 53 59  1  0  0  0  0
 54 60  1  0  0  0  0
 54 61  1  6  0  0  0
 62 58  1  1  0  0  0
 59 63  1  0  0  0  0
 59 64  1  1  0  0  0
 60 65  1  1  0  0  0
 60 63  1  0  0  0  0
 62 66  1  0  0  0  0
 62 67  1  0  0  0  0
 63 68  1  6  0  0  0
 64 69  1  0  0  0  0
 66 70  1  0  0  0  0
 67 71  1  0  0  0  0
 67 72  1  6  0  0  0
 70 73  1  0  0  0  0
 70 74  1  1  0  0  0
 71 75  1  1  0  0  0
 71 73  1  0  0  0  0
 73 76  1  6  0  0  0
 74 77  1  0  0  0  0
M  END
>  <Mol_ID> (429)
2016

>  <Formula> (429)
C54H92O23

>  <MolWeight> (429)
1109.29448

>  <Cat> (429)
S3924

>  <Name> (429)
Ginsenoside Rb1

>  <Synonyms> (429)
Gypenoside ¢ó

>  <Target> (429)
ATPase,IFN,IRAK,NF-¦ÊB,NOS,TLR,TNF-alpha

>  <Form> (429)
free base

>  <CAS> (429)
41753-43-9

>  <URL> (429)
http://selleckchem.com/products/ginsenoside-rb1.html

$$$$
S3868 Harmine.cdx
csChFnd80/08022310232D

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.3186    2.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    2.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    3.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8238    2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    0.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4312    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4198    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1355    2.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1357    0.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (430)
2023

>  <Formula> (430)
C13H12N2O

>  <MolWeight> (430)
212.24718

>  <Cat> (430)
S3868

>  <Name> (430)
Harmine

>  <Synonyms> (430)
Telepathine

>  <Target> (430)
MAO,PPAR

>  <Form> (430)
free base

>  <CAS> (430)
442-51-3

>  <URL> (430)
http://selleckchem.com/products/harmine.html

$$$$
S3870 D-Pinitol.cdx
csChFnd80/08022310232D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4229    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390    2.8002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4229    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    4.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    4.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8514    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0019    4.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  7 12  1  6  0  0  0
  7 10  1  0  0  0  0
 10 13  1  1  0  0  0
M  END
>  <Mol_ID> (431)
2025

>  <Formula> (431)
C7H14O6

>  <MolWeight> (431)
194.18246

>  <Cat> (431)
S3870

>  <Name> (431)
D-Pinitol

>  <Synonyms> (431)
Methylinositol, Pinitol, 3-O-Methyl-D-chiro-inositol, D-(+)-Pinitol, Inzitol

>  <Target> (431)
Influenza Virus

>  <Form> (431)
free base

>  <CAS> (431)
10284-63-6

>  <URL> (431)
http://selleckchem.com/products/d-pinitol.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/08022310232D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.3124    5.1121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5002    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1010    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3124    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    4.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    3.0031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8896    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    5.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    7.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    6.4922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3124    2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    2.3013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6782    4.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    7.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3500    7.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    1.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    3.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  1  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  6  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
  1 25  1  1  0  0  0
M  END
>  <Mol_ID> (432)
2045

>  <Formula> (432)
C20H30O3

>  <MolWeight> (432)
318.4504

>  <Cat> (432)
S3905

>  <Name> (432)
Iso-Steviol

>  <Synonyms> (432)
N/A

>  <Target> (432)
Others

>  <Form> (432)
free base

>  <CAS> (432)
27975-19-5

>  <URL> (432)
http://selleckchem.com/products/iso-steviol.html

$$$$
S4784 Phloracetophenone.cdx
csChFnd80/08022310232D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6396    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    2.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (433)
2059

>  <Formula> (433)
C8H8O4

>  <MolWeight> (433)
168.14672

>  <Cat> (433)
S4784

>  <Name> (433)
Phloracetophenone

>  <Synonyms> (433)
2,4,6-trihydroxyacetophenone

>  <Target> (433)
P450 (e.g. CYP17)

>  <Form> (433)
free base

>  <CAS> (433)
480-66-0

>  <URL> (433)
http://selleckchem.com/products/phloracetophenone.html

$$$$
S4774 Xanthurenic Acid.cdx
csChFnd80/08022310232D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4446    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339    1.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    3.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    5.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    0.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (434)
2065

>  <Formula> (434)
C10H7NO4

>  <MolWeight> (434)
205.16688

>  <Cat> (434)
S4774

>  <Name> (434)
Xanthurenic Acid

>  <Synonyms> (434)
xanthurenate, 8-Hydroxykynurenic acid, 4,8-Dihydroxyquinaldic acid

>  <Target> (434)
GluR

>  <Form> (434)
free base

>  <CAS> (434)
59-00-7

>  <URL> (434)
http://selleckchem.com/products/xanthurenic-acid.html

$$$$
S4775 Cortodoxone.cdx
csChFnd80/08022310232D

 28 31  0  0  0  0  0  0  0  0999 V2000
    7.3181    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1062    2.1177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3181    4.2165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6509    2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1201    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6509    4.6391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0784    4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4495    3.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    2.1177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8756    4.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2174    5.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0347    4.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    2.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729    3.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5873    6.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3861    7.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4610    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4185    4.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    0.7152    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
    4.8896    1.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    3.5177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181    1.4186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3181    5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  6  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
  5 25  1  6  0  0  0
  2 26  1  1  0  0  0
  1 27  1  6  0  0  0
  3 28  1  1  0  0  0
M  END
>  <Mol_ID> (435)
2066

>  <Formula> (435)
C21H30O4

>  <MolWeight> (435)
346.4605

>  <Cat> (435)
S4775

>  <Name> (435)
Cortodoxone

>  <Synonyms> (435)
11-Deoxycortisol, cortexolone, 11-Desoxycortisol, 17¦Á,21-dihydroxyprogesterone

>  <Target> (435)
Glucocorticoid Receptor

>  <Form> (435)
free base

>  <CAS> (435)
152-58-9

>  <URL> (435)
http://selleckchem.com/products/cortodoxone.html

$$$$
S3986 L(+)-Arabinose.cdx
csChFnd80/08022310232D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.5107    1.2154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1047    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2102    2.4456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4909    3.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0861    3.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107    0.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6102    2.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  1  7  1  6  0  0  0
  5  2  1  0  0  0  0
  2  8  1  1  0  0  0
  4  3  1  0  0  0  0
  3  9  1  6  0  0  0
  6  4  1  0  0  0  0
  5 10  1  1  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (436)
2097

>  <Formula> (436)
C5H10O5

>  <MolWeight> (436)
150.1299

>  <Cat> (436)
S3986

>  <Name> (436)
L-Arabinose

>  <Synonyms> (436)
L-Ara

>  <Target> (436)
Others

>  <Form> (436)
free base

>  <CAS> (436)
87-72-9

>  <URL> (436)
http://selleckchem.com/products/l-arabinose.html

$$$$
S3987 L-Tryptophan.cdx
csChFnd80/08022310232D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.7841    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    1.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    3.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    1.8313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5398    0.4337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9607    1.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485    3.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (437)
2098

>  <Formula> (437)
C11H12N2O2

>  <MolWeight> (437)
204.22518

>  <Cat> (437)
S3987

>  <Name> (437)
L-Tryptophan

>  <Synonyms> (437)
N/A

>  <Target> (437)
Others

>  <Form> (437)
free base

>  <CAS> (437)
73-22-3

>  <URL> (437)
http://selleckchem.com/products/l-tryptophan.html

$$$$
S3998 Lipoic acid.cdx
csChFnd80/08022310232D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    1.5306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0694    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4902    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  3 10  1  1  0  0  0
M  END
>  <Mol_ID> (438)
2108

>  <Formula> (438)
C8H14O2S2

>  <MolWeight> (438)
206.32556

>  <Cat> (438)
S3998

>  <Name> (438)
(+)-¦Á-Lipoic acid

>  <Synonyms> (438)
(R)-(+)-¦Á-Lipoic acid, ¦Á-Lipoic acid, Alpha-Lipoic acid

>  <Target> (438)
LTR,NF-¦ÊB

>  <Form> (438)
free base

>  <CAS> (438)
1200-22-2

>  <URL> (438)
http://selleckchem.com/products/alpha-lipoic-acid.html

$$$$
S4817 Atenolol.cdx
csChFnd80/08022310232D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    6.0706    2.1073    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
    4.8540    0.0000    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 O   0  0  0  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
    9.7079    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (439)
2111

>  <Formula> (439)
C14H22N2O3

>  <MolWeight> (439)
266.33608

>  <Cat> (439)
S4817

>  <Name> (439)
Atenolol

>  <Synonyms> (439)
Tenormin, Normiten, Blokium

>  <Target> (439)
Adrenergic Receptor

>  <Form> (439)
free base

>  <CAS> (439)
29122-68-7

>  <URL> (439)
http://selleckchem.com/products/atenolol.html

$$$$
S3832 Euphorbiasteroid.cdx
csChFnd80/08022310232D

 43 47  0  0  0  0  0  0  0  0999 V2000
    8.8389    5.3842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1564    4.1113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1771    3.9947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3358    3.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0022    2.4833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2089    1.7079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3626    2.7803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9317    4.1661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5939    5.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0264    6.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310    1.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1767    5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388    6.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0678    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1773    5.2227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9461    6.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3209    3.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420    2.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    3.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8852    1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    7.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298    0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    7.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6074    0.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    4.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1933    1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6965    3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8857    3.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944    5.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0593    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5333    7.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    2.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867    5.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    2.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2701    1.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    3.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0636    5.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 10  1  1  0  0  0  0
 13  1  1  0  0  0  0
  1 16  1  1  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 42  1  6  0  0  0
  3  9  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  3 43  1  6  0  0  0
 29  4  1  0  0  0  0
 30  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5 41  1  6  0  0  0
 20  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  6  0  0  0
 14  6  1  0  0  0  0
 21  6  1  0  0  0  0
  7 18  1  1  0  0  0
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 11 14  1  0  0  0  0
 31 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 33  1  1  0  0  0
 22 16  1  0  0  0  0
 19 17  1  0  0  0  0
 23 18  1  0  0  0  0
 25 19  2  0  0  0  0
 28 19  1  0  0  0  0
 20 21  1  0  0  0  0
 26 22  2  0  0  0  0
 35 22  1  0  0  0  0
 27 23  2  0  0  0  0
 34 23  1  0  0  0  0
 32 28  1  0  0  0  0
 36 32  2  0  0  0  0
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 40 38  1  0  0  0  0
 40 39  2  0  0  0  0
M  END
>  <Mol_ID> (440)
2163

>  <Formula> (440)
C32H40O8

>  <MolWeight> (440)
552.6552

>  <Cat> (440)
S3832

>  <Name> (440)
Euphorbiasteroid

>  <Synonyms> (440)
Euphorbia factor L1

>  <Target> (440)
AMPK

>  <Form> (440)
free base

>  <CAS> (440)
28649-59-4

>  <URL> (440)
http://selleckchem.com/products/euphorbiasteroid.html

$$$$
S4938 Cedrol.cdx
csChFnd80/08022310232D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4888    2.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.4618    4.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    3.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    4.7654    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  6  0  0  0
  1  5  1  0  0  0  0
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  2  7  1  0  0  0  0
  2 17  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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M  END
>  <Mol_ID> (441)
2187

>  <Formula> (441)
C15H26O

>  <MolWeight> (441)
222.36634

>  <Cat> (441)
S4938

>  <Name> (441)
Cedrol

>  <Synonyms> (441)
N/A

>  <Target> (441)
P450 (e.g. CYP17)

>  <Form> (441)
free base

>  <CAS> (441)
77-53-2

>  <URL> (441)
http://selleckchem.com/products/cedrol.html

$$$$
GW 5074.cdx
csChFnd80/08022310232D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9646    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1826    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8638    5.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0001    2.3634    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.9935    7.0990    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
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 16 19  1  0  0  0  0
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 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (442)
2226

>  <Formula> (442)
C15H8Br2INO2

>  <MolWeight> (442)
520.94199

>  <Cat> (442)
S2872

>  <Name> (442)
GW5074

>  <Synonyms> (442)
N/A

>  <Target> (442)
Apoptosis related,Raf

>  <Form> (442)
free base

>  <CAS> (442)
220904-83-6

>  <URL> (442)
http://selleckchem.com/products/gw5074.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/08022310232D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  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
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (443)
2234

>  <Formula> (443)
C15H14O6

>  <MolWeight> (443)
290.26806

>  <Cat> (443)
S4722

>  <Name> (443)
(+)-Catechin

>  <Synonyms> (443)
Cianidanol, Catechinic acid, Catechuic acid, Catechin

>  <Target> (443)
Antioxidant

>  <Form> (443)
free base

>  <CAS> (443)
154-23-4

>  <URL> (443)
http://selleckchem.com/products/catechin.html

$$$$
untitled.cdx
csChFnd80/08022310232D

 30 33  0  0  0  0  0  0  0  0999 V2000
    9.6827    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2927    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
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (444)
2239

>  <Formula> (444)
C22H24BrFN4O2

>  <MolWeight> (444)
475.3539632

>  <Cat> (444)
S1046

>  <Name> (444)
Vandetanib (ZD6474)

>  <Synonyms> (444)
ZD6474

>  <Target> (444)
Apoptosis related,Autophagy,EGFR,ROS,VEGFR

>  <Form> (444)
free base

>  <CAS> (444)
443913-73-3

>  <URL> (444)
http://selleckchem.com/products/Vandetanib.html

$$$$
untitled.cdx
csChFnd80/08022310232D

 27 26  0  0  0  0  0  0  0  0999 V2000
   23.5990    4.5249    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (445)
2243

>  <Formula> (445)
C21H46NO4P

>  <MolWeight> (445)
407.568001

>  <Cat> (445)
S3056

>  <Name> (445)
Miltefosine

>  <Synonyms> (445)
Hexadecylphosphocholine

>  <Target> (445)
Akt

>  <Form> (445)
free base

>  <CAS> (445)
58066-85-6

>  <URL> (445)
http://selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
GSK2636771.cdx
csChFnd80/08022310232D

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 31 23  1  0  0  0  0
M  END
>  <Mol_ID> (446)
2267

>  <Formula> (446)
C22H22F3N3O3

>  <MolWeight> (446)
433.4235896

>  <Cat> (446)
S8002

>  <Name> (446)
GSK2636771

>  <Synonyms> (446)
N/A

>  <Target> (446)
PI3K

>  <Form> (446)
free base

>  <CAS> (446)
1372540-25-4

>  <URL> (446)
http://selleckchem.com/products/gsk2636771.html

$$$$
PQ 401.cdx
csChFnd80/08022310232D

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 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (447)
2269

>  <Formula> (447)
C18H16ClN3O2

>  <MolWeight> (447)
341.79154

>  <Cat> (447)
S8003

>  <Name> (447)
PQ 401

>  <Synonyms> (447)
N/A

>  <Target> (447)
IGF-1R

>  <Form> (447)
free base

>  <CAS> (447)
196868-63-0

>  <URL> (447)
http://selleckchem.com/products/pq-401.html

$$$$

csChFnd80/08022310232D

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 19 23  1  0  0  0  0
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M  END
>  <Mol_ID> (448)
2272

>  <Formula> (448)
C24H22F3N5O5

>  <MolWeight> (448)
517.4571896

>  <Cat> (448)
S8015

>  <Name> (448)
Agerafenib (RXDX-105)

>  <Synonyms> (448)
CEP-32496

>  <Target> (448)
c-Kit,c-RET,CSF-1R,PDGFR,Raf

>  <Form> (448)
free base

>  <CAS> (448)
1188910-76-0

>  <URL> (448)
http://selleckchem.com/products/cep-32496.html

$$$$
GW 9508.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (449)
2274

>  <Formula> (449)
C22H21NO3

>  <MolWeight> (449)
347.40704

>  <Cat> (449)
S8014

>  <Name> (449)
GW9508

>  <Synonyms> (449)
N/A

>  <Target> (449)
GPR

>  <Form> (449)
free base

>  <CAS> (449)
885101-89-3

>  <URL> (449)
http://selleckchem.com/products/gw9508.html

$$$$
GW 0742.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (450)
2277

>  <Formula> (450)
C21H17F4NO3S2

>  <MolWeight> (450)
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>  <Cat> (450)
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GW0742

>  <Synonyms> (450)
N/A

>  <Target> (450)
PPAR

>  <Form> (450)
free base

>  <CAS> (450)
317318-84-6

>  <URL> (450)
http://selleckchem.com/products/gw0742.html

$$$$
AZD5363.cdx
csChFnd80/08022310232D

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2279

>  <Formula> (451)
C21H25ClN6O2

>  <MolWeight> (451)
428.9152

>  <Cat> (451)
S8019

>  <Name> (451)
Capivasertib (AZD5363)

>  <Synonyms> (451)
N/A

>  <Target> (451)
Akt

>  <Form> (451)
free base

>  <CAS> (451)
1143532-39-1

>  <URL> (451)
http://selleckchem.com/products/azd5363.html

$$$$
IPI-145.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (452)
2286

>  <Formula> (452)
C22H17ClN6O

>  <MolWeight> (452)
416.86298

>  <Cat> (452)
S7028

>  <Name> (452)
Duvelisib (IPI-145)

>  <Synonyms> (452)
INK1197

>  <Target> (452)
PI3K

>  <Form> (452)
free base

>  <CAS> (452)
1201438-56-3

>  <URL> (452)
http://selleckchem.com/products/ipi-145-ink1197.html

$$$$
Necrostatin-1.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (453)
2288

>  <Formula> (453)
C13H13N3OS

>  <MolWeight> (453)
259.32682

>  <Cat> (453)
S8037

>  <Name> (453)
Necrostatin-1

>  <Synonyms> (453)
Nec-1

>  <Target> (453)
Apoptosis related,Autophagy,IDO/TDO,RIP kinase,TNF-alpha

>  <Form> (453)
free base

>  <CAS> (453)
4311-88-0

>  <URL> (453)
http://selleckchem.com/products/necrostatin-1.html

$$$$
IWR-1(endo-IWR 1).cdx
csChFnd80/08022310232D

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   12.2622    3.6761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    4.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    0.3720    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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 30 26  1  0  0  0  0
  1 31  1  1  0  0  0
  2 32  1  1  0  0  0
  6 33  1  1  0  0  0
  9 33  1  1  0  0  0
M  END
>  <Mol_ID> (454)
2294

>  <Formula> (454)
C26H21N3O3

>  <MolWeight> (454)
423.46324

>  <Cat> (454)
S7086

>  <Name> (454)
IWR-1-endo

>  <Synonyms> (454)
endo-IWR 1, IWR-1

>  <Target> (454)
Wnt/beta-catenin

>  <Form> (454)
free base

>  <CAS> (454)
1127442-82-3

>  <URL> (454)
http://selleckchem.com/products/iwr-1-endo.html

$$$$
Empagliflozin (BI10773).cdx
csChFnd80/08022310232D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  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
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    6.0622    3.5000    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
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    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   15.8282    6.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  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
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  3  4  1  0  0  0  0
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  5  7  1  1  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
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  3 28  1  1  0  0  0
  2 29  1  6  0  0  0
  4 30  1  6  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (455)
2297

>  <Formula> (455)
C23H27ClO7

>  <MolWeight> (455)
450.90928

>  <Cat> (455)
S8022

>  <Name> (455)
Empagliflozin (BI 10773)

>  <Synonyms> (455)
N/A

>  <Target> (455)
SGLT

>  <Form> (455)
free base

>  <CAS> (455)
864070-44-0

>  <URL> (455)
http://selleckchem.com/products/empagliflozin-bi10773.html

$$$$
STATTIC.cdx
csChFnd80/08022310232D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096    3.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    3.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (456)
2300

>  <Formula> (456)
C8H5NO4S

>  <MolWeight> (456)
211.1946

>  <Cat> (456)
S7024

>  <Name> (456)
Stattic

>  <Synonyms> (456)
N/A

>  <Target> (456)
Apoptosis related,STAT

>  <Form> (456)
free base

>  <CAS> (456)
19983-44-9

>  <URL> (456)
http://selleckchem.com/products/stattic.html

$$$$
WY 14643.cdx
csChFnd80/08022310232D

 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
    8.4445    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4445    5.5441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6889    3.4716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2387    7.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113    2.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8945    1.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1003    2.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8945    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  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
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 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> (457)
2302

>  <Formula> (457)
C14H14ClN3O2S

>  <MolWeight> (457)
323.79786

>  <Cat> (457)
S8029

>  <Name> (457)
WY-14643 (Pirinixic Acid)

>  <Synonyms> (457)
NSC 310038

>  <Target> (457)
PPAR

>  <Form> (457)
free base

>  <CAS> (457)
50892-23-4

>  <URL> (457)
http://selleckchem.com/products/wy-14643-pirinixic-acid.html

$$$$
Mildronate.cdx
csChFnd80/08022310232D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   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
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1623    1.7725    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
    6.9621    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (458)
2307

>  <Formula> (458)
C6H15N2O2+

>  <MolWeight> (458)
147.1955

>  <Cat> (458)
S4130

>  <Name> (458)
Mildronate

>  <Synonyms> (458)
Meldonium, MET-88, Quaterin

>  <Target> (458)
Hydroxylase

>  <Form> (458)
free base

>  <CAS> (458)
76144-81-5

>  <URL> (458)
http://selleckchem.com/products/mildronate.html

$$$$
GSK3787.cdx
csChFnd80/08022310232D

 25 26  0  0  0  0  0  0  0  0999 V2000
    8.4618    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0742    8.3879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    8.3879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    9.7879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 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
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
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 23 24  2  0  0  0  0
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 22 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (459)
2313

>  <Formula> (459)
C15H12ClF3N2O3S

>  <MolWeight> (459)
392.7805896

>  <Cat> (459)
S8025

>  <Name> (459)
GSK3787

>  <Synonyms> (459)
N/A

>  <Target> (459)
PPAR

>  <Form> (459)
free base

>  <CAS> (459)
188591-46-0

>  <URL> (459)
http://selleckchem.com/products/gsk3787.html

$$$$
GDC-0349.cdx
csChFnd80/08022310232D

 33 37  0  0  0  0  0  0  0  0999 V2000
   11.4141   11.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8391   11.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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2315

>  <Formula> (460)
C24H32N6O3

>  <MolWeight> (460)
452.54928

>  <Cat> (460)
S8040

>  <Name> (460)
GDC-0349

>  <Synonyms> (460)
RG-7603

>  <Target> (460)
mTOR

>  <Form> (460)
free base

>  <CAS> (460)
1207360-89-1

>  <URL> (460)
http://selleckchem.com/products/gdc-0349.html

$$$$
untitled.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (461)
2321

>  <Formula> (461)
C21H16N6O2S2

>  <MolWeight> (461)
448.52074

>  <Cat> (461)
S1118

>  <Name> (461)
XL147 analogue

>  <Synonyms> (461)
SAR245408

>  <Target> (461)
Apoptosis related,PI3K

>  <Form> (461)
Free Base

>  <CAS> (461)
956958-53-5

>  <URL> (461)
http://selleckchem.com/products/XL147.html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (462)
2325

>  <Formula> (462)
C16H15BrClN5O4S

>  <MolWeight> (462)
488.7434

>  <Cat> (462)
S1205

>  <Name> (462)
PIK-75 HCl

>  <Synonyms> (462)
N/A

>  <Target> (462)
DNA-PK,PI3K

>  <Form> (462)
Hydrochloride

>  <CAS> (462)
372196-77-5

>  <URL> (462)
http://selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
S1037.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (463)
2330

>  <Formula> (463)
C25H52NO4P

>  <MolWeight> (463)
461.658441

>  <Cat> (463)
S1037

>  <Name> (463)
Perifosine (KRX-0401)

>  <Synonyms> (463)
NSC639966, D21266

>  <Target> (463)
Akt

>  <Form> (463)
free base

>  <CAS> (463)
157716-52-4

>  <URL> (463)
http://selleckchem.com/products/Perifosine.html

$$$$
D-glutamine.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (464)
2333

>  <Formula> (464)
C5H10N2O3

>  <MolWeight> (464)
146.1445

>  <Cat> (464)
S1893

>  <Name> (464)
D-glutamine

>  <Synonyms> (464)
N/A

>  <Target> (464)
GluR

>  <Form> (464)
free base

>  <CAS> (464)
5959-95-5

>  <URL> (464)
http://selleckchem.com/products/D-glutamine.html

$$$$
Ketoconazole.cdx
csChFnd80/08022310232D

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 23 24  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
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 34 35  1  0  0  0  0
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M  END
>  <Mol_ID> (465)
2341

>  <Formula> (465)
C26H28Cl2N4O4

>  <MolWeight> (465)
531.43092

>  <Cat> (465)
S1353

>  <Name> (465)
Ketoconazole (R 41400)

>  <Synonyms> (465)
R 41400

>  <Target> (465)
Androgen Receptor,Fungal,P450 (e.g. CYP17)

>  <Form> (465)
free base

>  <CAS> (465)
65277-42-1

>  <URL> (465)
http://selleckchem.com/products/Ketoconazole.html

$$$$
bms-707035.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (466)
2342

>  <Formula> (466)
C18H11N3O2S

>  <MolWeight> (466)
333.36384

>  <Cat> (466)
S1360

>  <Name> (466)
GSK1059615

>  <Synonyms> (466)
N/A

>  <Target> (466)
mTOR,PI3K

>  <Form> (466)
Free Base

>  <CAS> (466)
958852-01-2

>  <URL> (466)
http://selleckchem.com/products/GSK1059615.html

$$$$

csChFnd80/08022310232D

 36 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (467)
2350

>  <Formula> (467)
C25H33FN6O3S

>  <MolWeight> (467)
516.6313232

>  <Cat> (467)
S1494

>  <Name> (467)
Ralimetinib (LY2228820) dimesylate

>  <Synonyms> (467)
N/A

>  <Target> (467)
p38 MAPK

>  <Form> (467)
dimesylate

>  <CAS> (467)
862507-23-1

>  <URL> (467)
http://selleckchem.com/products/LY2228820.html

$$$$
RISPERIDONE (risperidone).cdx
csChFnd80/08022310232D

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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (468)
2360

>  <Formula> (468)
C23H27FN4O2

>  <MolWeight> (468)
410.4844832

>  <Cat> (468)
S1615

>  <Name> (468)
Risperidone

>  <Synonyms> (468)
R-64766

>  <Target> (468)
5-HT Receptor

>  <Form> (468)
free base

>  <CAS> (468)
106266-06-2

>  <URL> (468)
http://selleckchem.com/products/Risperidone(Risperdal).html

$$$$
EPLERENONE (eplerenone).cdx
csChFnd80/08022310232D

 32 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    3.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4345    7.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1693    7.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    9.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    2.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9704    2.9803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  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
  5 19  1  1  0  0  0
 12 20  1  1  0  0  0
 14 21  1  6  0  0  0
 10 21  1  6  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 29  1  1  0  0  0
 28 30  2  0  0  0  0
  9 31  1  1  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (469)
2366

>  <Formula> (469)
C24H30O6

>  <MolWeight> (469)
414.4914

>  <Cat> (469)
S1707

>  <Name> (469)
Eplerenone (CGP 30083)

>  <Synonyms> (469)
CGP 30083, SC-66110

>  <Target> (469)
Mineralocorticoid Receptor

>  <Form> (469)
free base

>  <CAS> (469)
107724-20-9

>  <URL> (469)
http://selleckchem.com/products/Eplerenone(Inspra).html

$$$$
(-)-Huperzine A.cdx
csChFnd80/08022310232D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2889    4.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    4.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    4.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6513    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    6.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    7.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    6.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0614    5.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    2.4207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7637    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7613    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 10  5  1  0  0  0  0
  3 13  1  6  0  0  0
  5 14  1  1  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (470)
2379

>  <Formula> (470)
C15H18N2O

>  <MolWeight> (470)
242.31622

>  <Cat> (470)
S2251

>  <Name> (470)
(-)-Huperzine A (HupA)

>  <Synonyms> (470)
N/A

>  <Target> (470)
AChR,GluR

>  <Form> (470)
Free Base

>  <CAS> (470)
102518-79-6

>  <URL> (470)
http://selleckchem.com/products/(-)-Huperzine-A.html

$$$$
Itraconazole.cdx
csChFnd80/08022310232D

 49 55  0  0  0  0  0  0  0  0999 V2000
   13.1467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6321    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    2.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    3.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0239    0.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9152    1.3875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   28.1897    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3184    1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9540    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    4.1158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7360    5.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    4.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4045    3.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    6.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    5.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    3.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.1146    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3676    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0287    7.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114    6.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470    8.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    8.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  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
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
  8 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 33 36  1  1  0  0  0
 33 37  1  6  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 45  1  0  0  0  0
M  END
>  <Mol_ID> (471)
2382

>  <Formula> (471)
C35H38Cl2N8O4

>  <MolWeight> (471)
705.63342

>  <Cat> (471)
S2476

>  <Name> (471)
Itraconazole?(R 51211)

>  <Synonyms> (471)
R 51211

>  <Target> (471)
Autophagy,Fungal,Hedgehog/Smoothened,P450 (e.g. CYP17)

>  <Form> (471)
free base

>  <CAS> (471)
84625-61-6

>  <URL> (471)
http://selleckchem.com/products/Itraconazole(Sporanox).html

$$$$
ly404039.cdx
csChFnd80/08022310232D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.3124    3.5473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3124    2.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6439    1.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4668    2.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    3.9799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816    5.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339    4.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    0.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9862    2.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    0.7473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.9473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4000    4.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101    1.8573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  2 12  1  1  0  0  0
  1 13  1  1  0  0  0
  1 14  1  0  0  0  0
 14  2  1  0  0  0  0
 14 15  1  1  0  0  0
 14 18  1  6  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (472)
2387

>  <Formula> (472)
C7H9NO6S

>  <MolWeight> (472)
235.21446

>  <Cat> (472)
S6001

>  <Name> (472)
pomaglumetad (LY404039)

>  <Synonyms> (472)
N/A

>  <Target> (472)
GluR

>  <Form> (472)
Free Base

>  <CAS> (472)
635318-11-5

>  <URL> (472)
http://selleckchem.com/products/LY2140023(LY404039).html

$$$$
untitled.cdx
csChFnd80/08022310232D

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1197160-78-3

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M  END
>  <Mol_ID> (476)
2399

>  <Formula> (476)
C25H19NO3S

>  <MolWeight> (476)
413.48826

>  <Cat> (476)
S2638

>  <Name> (476)
NU7441 (KU-57788)

>  <Synonyms> (476)
N/A

>  <Target> (476)
CRISPR/Cas9,DNA-PK,mTOR,PI3K

>  <Form> (476)
free base

>  <CAS> (476)
503468-95-9

>  <URL> (476)
http://selleckchem.com/products/nu7441.html

$$$$
Wnt-C59 (C59).cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (477)
2420

>  <Formula> (477)
C25H21N3O

>  <MolWeight> (477)
379.45374

>  <Cat> (477)
S7037

>  <Name> (477)
Wnt-C59 (C59)

>  <Synonyms> (477)
N/A

>  <Target> (477)
PORCN

>  <Form> (477)
free base

>  <CAS> (477)
1243243-89-1

>  <URL> (477)
http://selleckchem.com/products/wnt-c59-c59.html

$$$$
Dexamethasone sodium phosphate.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (478)
2444

>  <Formula> (478)
C22H28FNa2O8P

>  <MolWeight> (478)
516.4046242

>  <Cat> (478)
S4028

>  <Name> (478)
Dexamethasone Sodium Phosphate

>  <Synonyms> (478)
Dexamethasone?21-phosphate disodium salt

>  <Target> (478)
Autophagy,Complement System,COVID-19,COX,IL Receptor

>  <Form> (478)
Disodium salt

>  <CAS> (478)
55203-24-2

>  <URL> (478)
http://selleckchem.com/products/dexamethasone-sodium-phosphate.html

$$$$
AZD8186.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (479)
2454

>  <Formula> (479)
C24H25F2N3O4

>  <MolWeight> (479)
457.4698064

>  <Cat> (479)
S7694

>  <Name> (479)
AZD8186

>  <Synonyms> (479)
N/A

>  <Target> (479)
PI3K

>  <Form> (479)
free base

>  <CAS> (479)
1627494-13-6

>  <URL> (479)
http://selleckchem.com/products/azd8186.html

$$$$
Dibutyryl-cAMP.cdx
csChFnd80/08022310232D

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   16.0159   10.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1277    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5454    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7543    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    3.5604    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.9899    3.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1411    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.4698    4.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  1  6  2  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 18  1  0  0  0  0
 13  7  1  1  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 17  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  2  0  0  0  0
 31 32  1  0  0  0  0
M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (480)
2455

>  <Formula> (480)
C18H23N5NaO8P

>  <MolWeight> (480)
491.367451

>  <Cat> (480)
S7858

>  <Name> (480)
Dibutyryl-cAMP (Bucladesine)

>  <Synonyms> (480)
dbcAMP

>  <Target> (480)
PDE,PKA

>  <Form> (480)
sodium salt

>  <CAS> (480)
16980-89-5

>  <URL> (480)
http://selleckchem.com/products/dibutyryl-camp-bucladesine.html

$$$$
8-Bromo-cAMP.cdx
csChFnd80/08022310232D

 24 27  0  0  0  0  0  0  0  0999 V2000
   11.7109    6.6719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7109    5.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    4.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2844    5.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2844    6.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    7.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9538    4.8390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1300    5.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9538    7.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    8.7718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1545    2.0539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8842    0.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401    3.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3138    1.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7934    2.8765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
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 13  7  1  1  0  0  0
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  8 24  1  0  0  0  0
 21 22  1  0  0  0  0
M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (481)
2458

>  <Formula> (481)
C10H10BrN5NaO6P

>  <MolWeight> (481)
430.083831

>  <Cat> (481)
S7857

>  <Name> (481)
8-Bromo-cAMP

>  <Synonyms> (481)
8-Br-Camp,8-Bromo-cAMP Sodium

>  <Target> (481)
PKA

>  <Form> (481)
sodium salt

>  <CAS> (481)
76939-46-3

>  <URL> (481)
http://selleckchem.com/products/8-bromo-camp.html

$$$$
Smoothened agonist (SAG) HCl.cdx
csChFnd80/08022310232D

 35 38  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7028    3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1028    5.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571    8.2388    0.0000 Cl  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
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    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9092    9.5828    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
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 17 19  1  0  0  0  0
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 22 17  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 22 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 15  1  0  0  0  0
 30 33  1  1  0  0  0
 33 34  1  0  0  0  0
M  CFW  36 BOND_GSTEREO 5
M  END
>  <Mol_ID> (482)
2461

>  <Formula> (482)
C28H29Cl2N3OS

>  <MolWeight> (482)
526.52036

>  <Cat> (482)
S7779

>  <Name> (482)
Smoothened Agonist (SAG) HCl

>  <Synonyms> (482)
N/A

>  <Target> (482)
Hedgehog/Smoothened

>  <Form> (482)
Hydrochloride

>  <CAS> (482)
2095432-58-7

>  <URL> (482)
http://selleckchem.com/products/smoothened-agonist-sag-hcl.html

$$$$
Oltipraz.cdx
csChFnd80/08022310232D

 13 14  0  0  0  0  0  0  0  0999 V2000
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    5.7979    3.3622    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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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (483)
2466

>  <Formula> (483)
C8H6N2S3

>  <MolWeight> (483)
226.34164

>  <Cat> (483)
S7864

>  <Name> (483)
Oltipraz

>  <Synonyms> (483)
N/A

>  <Target> (483)
Nrf2

>  <Form> (483)
free base

>  <CAS> (483)
64224-21-1

>  <URL> (483)
http://selleckchem.com/products/oltipraz.html

$$$$
FLLL32.cdx
csChFnd80/08022310232D

 34 36  0  0  0  0  0  0  0  0999 V2000
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 30 25  1  0  0  0  0
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 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (484)
2467

>  <Formula> (484)
C28H32O6

>  <MolWeight> (484)
464.55008

>  <Cat> (484)
S7259

>  <Name> (484)
FLLL32

>  <Synonyms> (484)
N/A

>  <Target> (484)
IFN,Interleukins,JAK

>  <Form> (484)
free base

>  <CAS> (484)
1226895-15-3

>  <URL> (484)
http://selleckchem.com/products/flll32.html

$$$$
GDC-0032 (RG-7604).cdx
csChFnd80/08022310232D

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>  <Mol_ID> (485)
2471

>  <Formula> (485)
C24H28N8O2

>  <MolWeight> (485)
460.53152

>  <Cat> (485)
S7103

>  <Name> (485)
Taselisib (GDC 0032)

>  <Synonyms> (485)
RG7604

>  <Target> (485)
PI3K

>  <Form> (485)
free base

>  <CAS> (485)
1282512-48-4

>  <URL> (485)
http://selleckchem.com/products/gdc-0032.html

$$$$
Oleuropein.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (486)
2475

>  <Formula> (486)
C25H32O13

>  <MolWeight> (486)
540.51378

>  <Cat> (486)
S7867

>  <Name> (486)
Oleuropein

>  <Synonyms> (486)
N/A

>  <Target> (486)
Anti-infection,Apoptosis related,Aromatase,PPAR

>  <Form> (486)
free base

>  <CAS> (486)
32619-42-4

>  <URL> (486)
http://selleckchem.com/products/oleuropein.html

$$$$
SB239063.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (487)
2485

>  <Formula> (487)
C20H21FN4O2

>  <MolWeight> (487)
368.4047432

>  <Cat> (487)
S7741

>  <Name> (487)
SB239063

>  <Synonyms> (487)
N/A

>  <Target> (487)
p38 MAPK

>  <Form> (487)
free base

>  <CAS> (487)
193551-21-2

>  <URL> (487)
http://selleckchem.com/products/sb239063.html

$$$$

csChFnd80/08022310232D

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>  <Mol_ID> (488)
2489

>  <Formula> (488)
C17H16N2O3

>  <MolWeight> (488)
296.32054

>  <Cat> (488)
S7667

>  <Name> (488)
SU5402

>  <Synonyms> (488)
N/A

>  <Target> (488)
FGFR,PDGFR,VEGFR

>  <Form> (488)
free base

>  <CAS> (488)
215543-92-3

>  <URL> (488)
http://selleckchem.com/products/su5402.html

$$$$
ONC201.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (489)
2493

>  <Formula> (489)
C24H26N4O

>  <MolWeight> (489)
386.48944

>  <Cat> (489)
S7963

>  <Name> (489)
TIC10 (ONC201)

>  <Synonyms> (489)
ONC201

>  <Target> (489)
Akt,Apoptosis related,ERK,TNF-alpha

>  <Form> (489)
free base

>  <CAS> (489)
1616632-77-9

>  <URL> (489)
http://selleckchem.com/products/tic-10.html

$$$$
Akti-1.cdx
csChFnd80/08022310232D

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2494

>  <Formula> (490)
C34H29N7O

>  <MolWeight> (490)
551.64036

>  <Cat> (490)
S7776

>  <Name> (490)
Akti-1/2

>  <Synonyms> (490)
Akt Inhibitor VIII

>  <Target> (490)
Akt,Apoptosis related

>  <Form> (490)
free base

>  <CAS> (490)
612847-09-3

>  <URL> (490)
http://selleckchem.com/products/akti-1-2.html

$$$$
SirReal2.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (491)
2496

>  <Formula> (491)
C22H20N4OS2

>  <MolWeight> (491)
420.5504

>  <Cat> (491)
S7845

>  <Name> (491)
SirReal2

>  <Synonyms> (491)
N/A

>  <Target> (491)
Sirtuin

>  <Form> (491)
free base

>  <CAS> (491)
709002-46-0

>  <URL> (491)
http://selleckchem.com/products/sirreal2.html

$$$$
AMG319.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (492)
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>  <Formula> (492)
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>  <MolWeight> (492)
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>  <Cat> (492)
S7813

>  <Name> (492)
AMG319

>  <Synonyms> (492)
N/A

>  <Target> (492)
PI3K

>  <Form> (492)
free base

>  <CAS> (492)
1608125-21-8

>  <URL> (492)
http://selleckchem.com/products/amg319.html

$$$$
AZD3264.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (493)
2500

>  <Formula> (493)
C21H23N5O4S

>  <MolWeight> (493)
441.50342

>  <Cat> (493)
S7851

>  <Name> (493)
AZD3264

>  <Synonyms> (493)
N/A

>  <Target> (493)
I¦ÊB/IKK

>  <Form> (493)
free base

>  <CAS> (493)
1609281-86-8

>  <URL> (493)
http://selleckchem.com/products/azd3264.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (494)
2504

>  <Formula> (494)
C21H25ClN2O2

>  <MolWeight> (494)
372.8884

>  <Cat> (494)
S8483

>  <Name> (494)
CBL0137 HCl

>  <Synonyms> (494)
CBLC137 HCl, Curaxin 137 HCl

>  <Target> (494)
NF-¦ÊB,p53

>  <Form> (494)
HCl

>  <CAS> (494)
1197397-89-9

>  <URL> (494)
http://selleckchem.com/products/cbl0137-cbl-0137.html

$$$$
S5121 Phytol.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (495)
2507

>  <Formula> (495)
C20H40O

>  <MolWeight> (495)
296.531

>  <Cat> (495)
S5121

>  <Name> (495)
Phytol

>  <Synonyms> (495)
Trans-Phytol

>  <Target> (495)
PPAR

>  <Form> (495)
free base

>  <CAS> (495)
150-86-7

>  <URL> (495)
http://selleckchem.com/products/phytol.html

$$$$
S3763 Cinnamaldehyde.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (496)
2514

>  <Formula> (496)
C9H8O

>  <MolWeight> (496)
132.15922

>  <Cat> (496)
S3763

>  <Name> (496)
Cinnamaldehyde

>  <Synonyms> (496)
N/A

>  <Target> (496)
TRP Channel

>  <Form> (496)
free base

>  <CAS> (496)
14371-10-9

>  <URL> (496)
http://selleckchem.com/products/cinnamaldehyde.html

$$$$
S3821 Nuciferine.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (497)
2516

>  <Formula> (497)
C19H21NO2

>  <MolWeight> (497)
295.37554

>  <Cat> (497)
S3821

>  <Name> (497)
Nuciferine

>  <Synonyms> (497)
Sanjoinine E, (-)-Nuciferine, VLT 049

>  <Target> (497)
5-HT Receptor,5-HT Receptor,Dopamine Receptor

>  <Form> (497)
free base

>  <CAS> (497)
475-83-2

>  <URL> (497)
http://selleckchem.com/products/nuciferine.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/08022310232D

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  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
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M  END
>  <Mol_ID> (498)
2521

>  <Formula> (498)
C10H14O

>  <MolWeight> (498)
150.21756

>  <Cat> (498)
S3788

>  <Name> (498)
Carvacrol

>  <Synonyms> (498)
cymophenol

>  <Target> (498)
AChR

>  <Form> (498)
free base

>  <CAS> (498)
499-75-2

>  <URL> (498)
http://selleckchem.com/products/carvacrol.html

$$$$
S3752 isoleucine.cdx
csChFnd80/08022310232D

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    1.2104    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0623    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  1  1  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
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (499)
2523

>  <Formula> (499)
C6H13NO2

>  <MolWeight> (499)
131.17292

>  <Cat> (499)
S3752

>  <Name> (499)
isoleucine

>  <Synonyms> (499)
Ile

>  <Target> (499)
Others

>  <Form> (499)
free base

>  <CAS> (499)
73-32-5

>  <URL> (499)
http://selleckchem.com/products/isoleucine.html

$$$$
14028-44-5.cdx
csChFnd80/08022310232D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.6188    3.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3570    2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8729    1.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    7.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125    6.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1995    2.1593    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851    0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  5 10  1  0  0  0  0
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  8 14  1  0  0  0  0
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 11 17  2  0  0  0  0
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 15 20  1  0  0  0  0
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 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (500)
2543

>  <Formula> (500)
C17H16ClN3O

>  <MolWeight> (500)
313.78144

>  <Cat> (500)
S4218

>  <Name> (500)
Amoxapine

>  <Synonyms> (500)
CL 67772,Asendin

>  <Target> (500)
Amino acid transporter,GlyT

>  <Form> (500)
free base

>  <CAS> (500)
14028-44-5

>  <URL> (500)
http://selleckchem.com/products/amoxapine.html

$$$$
purmorphamine.cdx
csChFnd80/08022310232D

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    8.5963    4.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1714    6.2968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1714    4.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7507    5.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3839    8.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   11.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885   10.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3604    3.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1672    9.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6902    9.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2336   13.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1624    1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 18  2  0  0  0  0
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 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (501)
2555

>  <Formula> (501)
C31H32N6O2

>  <MolWeight> (501)
520.62478

>  <Cat> (501)
S3042

>  <Name> (501)
Purmorphamine

>  <Synonyms> (501)
Shh Signaling Antagonist VI

>  <Target> (501)
Autophagy,Hedgehog/Smoothened

>  <Form> (501)
Free Base

>  <CAS> (501)
483367-10-8

>  <URL> (501)
http://selleckchem.com/products/purmorphamine.html

$$$$
T0901317.cdx
csChFnd80/08022310232D

 31 32  0  0  0  0  0  0  0  0999 V2000
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    2.4627    4.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2701    4.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.8551    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (502)
2558

>  <Formula> (502)
C17H12F9NO3S

>  <MolWeight> (502)
481.3327088

>  <Cat> (502)
S7076

>  <Name> (502)
T0901317

>  <Synonyms> (502)
N/A

>  <Target> (502)
Apoptosis related,FXR,Liver X Receptor,ROR

>  <Form> (502)
free base

>  <CAS> (502)
293754-55-9

>  <URL> (502)
http://selleckchem.com/products/t0901317.html

$$$$
TIC10.cdx
csChFnd80/08022310232D

 29 33  0  0  0  0  0  0  0  0999 V2000
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TIC10 Analogue

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Akt

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free base

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41276-02-2

>  <URL> (503)
http://selleckchem.com/products/tic10.html

$$$$
RepSox (E-616452, SJN 2511).cdx
csChFnd80/08022310232D

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2567

>  <Formula> (504)
C17H13N5

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S7223

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RepSox (E-616452)

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SJN 2511,ALK5 Inhibitor II

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TGF-beta/Smad

>  <Form> (504)
free base

>  <CAS> (504)
446859-33-2

>  <URL> (504)
http://selleckchem.com/products/repsox.html

$$$$
ZM39923 HCl.cdx
csChFnd80/08022310232D

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2572

>  <Formula> (505)
C23H26ClNO

>  <MolWeight> (505)
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>  <Cat> (505)
S8004

>  <Name> (505)
ZM 39923 HCl

>  <Synonyms> (505)
N/A

>  <Target> (505)
JAK

>  <Form> (505)
HCl

>  <CAS> (505)
1021868-92-7

>  <URL> (505)
http://selleckchem.com/products/zm-39923-hcl.html

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/08022310232D

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C12H11N3O

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PluriSIn #1 (NSC 14613)

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N/A

>  <Target> (506)
SCD

>  <Form> (506)
free base

>  <CAS> (506)
91396-88-2

>  <URL> (506)
http://selleckchem.com/products/PluriSIn-1-nsc-14613.html

$$$$
CZC24832.cdx
csChFnd80/08022310232D

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2581

>  <Formula> (507)
C15H17FN6O2S

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>  <Cat> (507)
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>  <Name> (507)
CZC24832

>  <Synonyms> (507)
N/A

>  <Target> (507)
PI3K

>  <Form> (507)
free base

>  <CAS> (507)
1159824-67-5

>  <URL> (507)
http://selleckchem.com/products/czc24832.html

$$$$
XL388.cdx
csChFnd80/08022310232D

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 26 21  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (508)
2586

>  <Formula> (508)
C23H22FN3O4S

>  <MolWeight> (508)
455.5018832

>  <Cat> (508)
S7035

>  <Name> (508)
XL388

>  <Synonyms> (508)
N/A

>  <Target> (508)
mTOR

>  <Form> (508)
free base

>  <CAS> (508)
1251156-08-7

>  <URL> (508)
http://selleckchem.com/products/xl388.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/08022310232D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.2024    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2024    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6273    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6273    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9900    8.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1402    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8940    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8307    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3981    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.4912    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.4912    0.0000 Cl  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
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M  END
>  <Mol_ID> (509)
2588

>  <Formula> (509)
C24H27Cl2N5O

>  <MolWeight> (509)
472.41008

>  <Cat> (509)
S7306

>  <Name> (509)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (509)
BML-275 2HCl,Compound C 2HCl

>  <Target> (509)
AMPK,Autophagy,TGF-beta/Smad

>  <Form> (509)
Dihydrochloride

>  <CAS> (509)
1219168-18-9

>  <URL> (509)
http://selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
Skepinone-L.cdx
csChFnd80/08022310232D

 31 34  0  0  0  0  0  0  0  0999 V2000
   10.8858    4.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5780    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6142    2.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9436    2.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2228    5.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 30  1  0  0  0  0
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 23 24  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
>  <Mol_ID> (510)
2592

>  <Formula> (510)
C24H21F2NO4

>  <MolWeight> (510)
425.4246464

>  <Cat> (510)
S7214

>  <Name> (510)
Skepinone-L

>  <Synonyms> (510)
CBS3830

>  <Target> (510)
p38 MAPK

>  <Form> (510)
free base

>  <CAS> (510)
1221485-83-1

>  <URL> (510)
http://selleckchem.com/products/skepinone-l.html

$$$$
bms-345541.cdx
csChFnd80/08022310232D

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  8 16  1  0  0  0  0
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 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (511)
2642

>  <Formula> (511)
C14H17N5

>  <MolWeight> (511)
255.31828

>  <Cat> (511)
S8044

>  <Name> (511)
BMS-345541

>  <Synonyms> (511)
N/A

>  <Target> (511)
I¦ÊB/IKK

>  <Form> (511)
free base

>  <CAS> (511)
445430-58-0

>  <URL> (511)
http://selleckchem.com/products/bms-345541.html

$$$$
BMS-833923 (XL139).cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (512)
2643

>  <Formula> (512)
C30H27N5O

>  <MolWeight> (512)
473.56828

>  <Cat> (512)
S7138

>  <Name> (512)
BMS-833923

>  <Synonyms> (512)
XL139

>  <Target> (512)
Hedgehog/Smoothened

>  <Form> (512)
free base

>  <CAS> (512)
1059734-66-5

>  <URL> (512)
http://selleckchem.com/products/bms-833923.html

$$$$
XL019.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (513)
2647

>  <Formula> (513)
C25H28N6O2

>  <MolWeight> (513)
444.52882

>  <Cat> (513)
S7036

>  <Name> (513)
XL019

>  <Synonyms> (513)
N/A

>  <Target> (513)
JAK

>  <Form> (513)
free base

>  <CAS> (513)
945755-56-6

>  <URL> (513)
http://selleckchem.com/products/xl019.html

$$$$
GSK2606414.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (514)
2654

>  <Formula> (514)
C24H20F3N5O

>  <MolWeight> (514)
451.4437096

>  <Cat> (514)
S7307

>  <Name> (514)
GSK2606414

>  <Synonyms> (514)
N/A

>  <Target> (514)
Apoptosis related,Autophagy,PERK

>  <Form> (514)
free base

>  <CAS> (514)
1337531-36-8

>  <URL> (514)
http://selleckchem.com/products/gsk2606414.html

$$$$
Pacritinib (SB1518).cdx
csChFnd80/08022310232D

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>  <Mol_ID> (515)
2661

>  <Formula> (515)
C28H32N4O3

>  <MolWeight> (515)
472.57868

>  <Cat> (515)
S8057

>  <Name> (515)
Pacritinib (SB1518)

>  <Synonyms> (515)
N/A

>  <Target> (515)
FLT3,JAK

>  <Form> (515)
free base

>  <CAS> (515)
937272-79-2

>  <URL> (515)
http://selleckchem.com/products/pacritinib-sb1518.html

$$$$
JSH-23.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (516)
2663

>  <Formula> (516)
C16H20N2

>  <MolWeight> (516)
240.3434

>  <Cat> (516)
S7351

>  <Name> (516)
JSH-23

>  <Synonyms> (516)
N/A

>  <Target> (516)
NF-¦ÊB

>  <Form> (516)
free base

>  <CAS> (516)
749886-87-1

>  <URL> (516)
http://selleckchem.com/products/jsh-23.html

$$$$
Sorafenib.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (517)
2664

>  <Formula> (517)
C21H16ClF3N4O3

>  <MolWeight> (517)
464.8249496

>  <Cat> (517)
S7397

>  <Name> (517)
Sorafenib (BAY 43-9006)

>  <Synonyms> (517)
NSC-724772,BAY 43-9006

>  <Target> (517)
Apoptosis related,Autophagy,Ferroptosis,FLT3,PDGFR,Raf,VEGFR

>  <Form> (517)
Free Base

>  <CAS> (517)
284461-73-0

>  <URL> (517)
http://selleckchem.com/products/sorafenib.html

$$$$
WZ4003.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (518)
2669

>  <Formula> (518)
C25H29ClN6O3

>  <MolWeight> (518)
496.98916

>  <Cat> (518)
S7317

>  <Name> (518)
WZ4003

>  <Synonyms> (518)
N/A

>  <Target> (518)
AMPK

>  <Form> (518)
free base

>  <CAS> (518)
1214265-58-3

>  <URL> (518)
http://selleckchem.com/products/wz4003.html

$$$$
Caffeic acid phenethyl ester(CAPE).cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (519)
2673

>  <Formula> (519)
C17H16O4

>  <MolWeight> (519)
284.30654

>  <Cat> (519)
S7414

>  <Name> (519)
Caffeic Acid Phenethyl Ester

>  <Synonyms> (519)
CAPE, Phenylethyl Caffeate

>  <Target> (519)
NF-¦ÊB

>  <Form> (519)
free base

>  <CAS> (519)
104594-70-9

>  <URL> (519)
http://selleckchem.com/products/caffeic-acid-phenethyl-ester.html

$$$$
LGK-974.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (520)
2675

>  <Formula> (520)
C23H20N6O

>  <MolWeight> (520)
396.4445

>  <Cat> (520)
S7143

>  <Name> (520)
LGK-974

>  <Synonyms> (520)
NVP-LGK974, WNT974

>  <Target> (520)
PORCN

>  <Form> (520)
free base

>  <CAS> (520)
1243244-14-5

>  <URL> (520)
http://selleckchem.com/products/lgk-974.html

$$$$
LM-3096 IWP L6.cdx
csChFnd80/08022310232D

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Porcn Inhibitor III

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PORCN

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free base

>  <CAS> (521)
1427782-89-5

>  <URL> (521)
http://selleckchem.com/products/iwp-l6.html

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>  <Formula> (522)
C20H20N2O4

>  <MolWeight> (522)
352.3838

>  <Cat> (522)
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>  <Name> (522)
K02288

>  <Synonyms> (522)
N/A

>  <Target> (522)
TGF-beta/Smad

>  <Form> (522)
free base

>  <CAS> (522)
1431985-92-0

>  <URL> (522)
http://selleckchem.com/products/k02288.html

$$$$
AdipoRon.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (523)
2687

>  <Formula> (523)
C27H28N2O3

>  <MolWeight> (523)
428.52282

>  <Cat> (523)
S7365

>  <Name> (523)
AdipoRon

>  <Synonyms> (523)
SC-396658

>  <Target> (523)
AdipoR

>  <Form> (523)
free base

>  <CAS> (523)
924416-43-3

>  <URL> (523)
http://selleckchem.com/products/AdipoRon.html

$$$$
GSK2656157.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (524)
2688

>  <Formula> (524)
C23H21FN6O

>  <MolWeight> (524)
416.4508432

>  <Cat> (524)
S7033

>  <Name> (524)
GSK2656157

>  <Synonyms> (524)
N/A

>  <Target> (524)
Apoptosis related,Autophagy,PERK

>  <Form> (524)
free base

>  <CAS> (524)
1337532-29-2

>  <URL> (524)
http://selleckchem.com/products/gsk2656157.html

$$$$
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csChFnd80/08022310232D

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M  END
>  <Mol_ID> (525)
2690

>  <Formula> (525)
C17H18N2

>  <MolWeight> (525)
250.33822

>  <Cat> (525)
S7447

>  <Name> (525)
ZLN005

>  <Synonyms> (525)
N/A

>  <Target> (525)
PGC-1¦Á

>  <Form> (525)
free base

>  <CAS> (525)
49671-76-3

>  <URL> (525)
http://selleckchem.com/products/ZLN005.html

$$$$
Atglistatin.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (526)
2694

>  <Formula> (526)
C17H21N3O

>  <MolWeight> (526)
283.36814

>  <Cat> (526)
S7364

>  <Name> (526)
Atglistatin

>  <Synonyms> (526)
N/A

>  <Target> (526)
Lipase

>  <Form> (526)
free base

>  <CAS> (526)
1469924-27-3

>  <URL> (526)
http://selleckchem.com/products/atglistatin.html

$$$$
LDN193189 HCl.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (527)
2707

>  <Formula> (527)
C25H23ClN6

>  <MolWeight> (527)
442.94332

>  <Cat> (527)
S7507

>  <Name> (527)
LDN-193189 2HCl

>  <Synonyms> (527)
DM-3189 2HCl

>  <Target> (527)
TGF-beta/Smad

>  <Form> (527)
Hydrochloride

>  <CAS> (527)
1435934-00-1

>  <URL> (527)
http://selleckchem.com/products/ldn-193189-2hcl.html

$$$$
LM-3053 SKLB1002.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (528)
2709

>  <Formula> (528)
C13H12N4O2S2

>  <MolWeight> (528)
320.38998

>  <Cat> (528)
S7258

>  <Name> (528)
SKLB1002

>  <Synonyms> (528)
N/A

>  <Target> (528)
VEGFR

>  <Form> (528)
free base

>  <CAS> (528)
1225451-84-2

>  <URL> (528)
http://selleckchem.com/products/sklb1002.html

$$$$
ISRIB (trans-isomer).cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (529)
2712

>  <Formula> (529)
C22H24Cl2N2O4

>  <MolWeight> (529)
451.34296

>  <Cat> (529)
S7400

>  <Name> (529)
ISRIB (trans-isomer)

>  <Synonyms> (529)
N/A

>  <Target> (529)
PERK

>  <Form> (529)
Free Base

>  <CAS> (529)
1597403-47-8

>  <URL> (529)
http://selleckchem.com/products/isrib-trans-isomer.html

$$$$
LM-3037 AGI-6780.cdx
csChFnd80/08022310232D

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free base

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1432660-47-3

>  <URL> (530)
http://selleckchem.com/products/agi-6780.html

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PDHK

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free base

>  <CAS> (531)
252017-04-2

>  <URL> (531)
http://selleckchem.com/products/azd7545.html

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TGF-beta/Smad

>  <Form> (532)
free base

>  <CAS> (532)
1062368-49-3

>  <URL> (532)
http://selleckchem.com/products/ml347.html

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Autophagy,TGF-beta/Smad

>  <Form> (533)
free base

>  <CAS> (533)
1206711-16-1

>  <URL> (533)
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>  <Synonyms> (534)
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>  <Target> (534)
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>  <Form> (534)
free base

>  <CAS> (534)
1432597-26-6

>  <URL> (534)
http://selleckchem.com/products/ldn-212854.html

$$$$
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>  <Target> (535)
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>  <Form> (535)
free base

>  <CAS> (535)
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>  <URL> (535)
http://selleckchem.com/products/kn-62.html

$$$$
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>  <CAS> (536)
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>  <URL> (536)
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$$$$
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M  END
>  <Mol_ID> (537)
2749

>  <Formula> (537)
C29H23N5O3S

>  <MolWeight> (537)
521.58962

>  <Cat> (537)
S7490

>  <Name> (537)
WIKI4

>  <Synonyms> (537)
N/A

>  <Target> (537)
PARP,Wnt/beta-catenin

>  <Form> (537)
free base

>  <CAS> (537)
838818-26-1

>  <URL> (537)
http://selleckchem.com/products/wiki4.html

$$$$
SC75741.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (538)
2755

>  <Formula> (538)
C29H23N7O2S2

>  <MolWeight> (538)
565.66862

>  <Cat> (538)
S7273

>  <Name> (538)
SC75741

>  <Synonyms> (538)
N/A

>  <Target> (538)
Influenza Virus,NF-¦ÊB

>  <Form> (538)
free base

>  <CAS> (538)
913822-46-5

>  <URL> (538)
http://selleckchem.com/products/sc75741.html

$$$$
Darapladib.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (539)
2758

>  <Formula> (539)
C36H38F4N4O2S

>  <MolWeight> (539)
666.7711328

>  <Cat> (539)
S7520

>  <Name> (539)
Darapladib (SB-480848)

>  <Synonyms> (539)
N/A

>  <Target> (539)
Phospholipase (e.g. PLA)

>  <Form> (539)
free base

>  <CAS> (539)
356057-34-6

>  <URL> (539)
http://selleckchem.com/products/darapladib-sb-480848.html

$$$$
XMD8-92.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (540)
2769

>  <Formula> (540)
C26H30N6O3

>  <MolWeight> (540)
474.5548

>  <Cat> (540)
S7525

>  <Name> (540)
XMD8-92

>  <Synonyms> (540)
N/A

>  <Target> (540)
Epigenetic Reader Domain,ERK

>  <Form> (540)
free base

>  <CAS> (540)
1234480-50-2

>  <URL> (540)
http://selleckchem.com/products/xmd8-92.html

$$$$
PF-04620110.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (541)
2770

>  <Formula> (541)
C21H24N4O4

>  <MolWeight> (541)
396.43966

>  <Cat> (541)
S7192

>  <Name> (541)
PF-04620110

>  <Synonyms> (541)
N/A

>  <Target> (541)
Acyltransferase,Transferase

>  <Form> (541)
free base

>  <CAS> (541)
1109276-89-2

>  <URL> (541)
http://selleckchem.com/products/pf-04620110.html

$$$$
IWP-2.cdx
csChFnd80/08022310232D

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2771

>  <Formula> (542)
C22H18N4O2S3

>  <MolWeight> (542)
466.59892

>  <Cat> (542)
S7085

>  <Name> (542)
IWP-2

>  <Synonyms> (542)
N/A

>  <Target> (542)
Casein Kinase,Wnt/beta-catenin

>  <Form> (542)
Free Base

>  <CAS> (542)
686770-61-6

>  <URL> (542)
http://selleckchem.com/products/iwp-2.html

$$$$
FH535.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (543)
2781

>  <Formula> (543)
C13H10Cl2N2O4S

>  <MolWeight> (543)
361.2005

>  <Cat> (543)
S7484

>  <Name> (543)
FH535

>  <Synonyms> (543)
N/A

>  <Target> (543)
PPAR,Wnt/beta-catenin

>  <Form> (543)
free base

>  <CAS> (543)
108409-83-2

>  <URL> (543)
http://selleckchem.com/products/fh535.html

$$$$
FR 180204.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (544)
2787

>  <Formula> (544)
C18H13N7

>  <MolWeight> (544)
327.34272

>  <Cat> (544)
S7524

>  <Name> (544)
FR 180204

>  <Synonyms> (544)
N/A

>  <Target> (544)
ERK

>  <Form> (544)
free base

>  <CAS> (544)
865362-74-9

>  <URL> (544)
http://selleckchem.com/products/fr180204.html

$$$$
HJC0350.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (545)
2789

>  <Formula> (545)
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cAMP

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free base

>  <CAS> (545)
885434-70-8

>  <URL> (545)
http://selleckchem.com/products/hjc0350.html

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>  <Synonyms> (546)
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>  <Target> (546)
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>  <Form> (546)
free base

>  <CAS> (546)
1172133-28-6

>  <URL> (546)
http://selleckchem.com/products/ho-3867.html

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>  <Target> (547)
STAT

>  <Form> (547)
free base

>  <CAS> (547)
1456632-40-8

>  <URL> (547)
http://selleckchem.com/products/sh-4-54.html

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M  END
>  <Mol_ID> (548)
2800

>  <Formula> (548)
C52H79N5O12

>  <MolWeight> (548)
966.20996

>  <Cat> (548)
S7091

>  <Name> (548)
Zotarolimus (ABT-578)

>  <Synonyms> (548)
A 179578

>  <Target> (548)
FKBP,mTOR

>  <Form> (548)
free base

>  <CAS> (548)
221877-54-9

>  <URL> (548)
http://selleckchem.com/products/zotarolimus-abt-578.html

$$$$
filgotinib.cdx
csChFnd80/08022310232D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (549)
2825

>  <Formula> (549)
C21H23N5O3S

>  <MolWeight> (549)
425.50402

>  <Cat> (549)
S7605

>  <Name> (549)
Filgotinib (GLPG0634)

>  <Synonyms> (549)
N/A

>  <Target> (549)
JAK

>  <Form> (549)
free base

>  <CAS> (549)
1206161-97-8

>  <URL> (549)
http://selleckchem.com/products/filgotinib.html

$$$$
WS6 .cdx
csChFnd80/08022310232D

 41 45  0  0  0  0  0  0  0  0999 V2000
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   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
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 40 41  1  0  0  0  0
 41 39  1  0  0  0  0
M  END
>  <Mol_ID> (550)
2837

>  <Formula> (550)
C29H31F3N6O3

>  <MolWeight> (550)
568.5900496

>  <Cat> (550)
S7442

>  <Name> (550)
WS6

>  <Synonyms> (550)
N/A

>  <Target> (550)
I¦ÊB/IKK

>  <Form> (550)
free base

>  <CAS> (550)
1421227-53-3

>  <URL> (550)
http://selleckchem.com/products/ws6.html

$$$$
LY2874455.cdx
csChFnd80/08022310232D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (551)
2840

>  <Formula> (551)
C21H19Cl2N5O2

>  <MolWeight> (551)
444.31386

>  <Cat> (551)
S7057

>  <Name> (551)
LY2874455

>  <Synonyms> (551)
N/A

>  <Target> (551)
FGFR,VEGFR

>  <Form> (551)
free base

>  <CAS> (551)
1254473-64-7

>  <URL> (551)
http://selleckchem.com/products/ly2874455.html

$$$$
EW-7197.cdx
csChFnd80/08022310232D

 30 34  0  0  0  0  0  0  0  0999 V2000
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  2  7  1  0  0  0  0
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  5  9  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 29  1  0  0  0  0
  1 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40  8  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (556)
2862

>  <Formula> (556)
C28H30F3N7O3

>  <MolWeight> (556)
569.5781096

>  <Cat> (556)
S7441

>  <Name> (556)
WS3

>  <Synonyms> (556)
N/A

>  <Target> (556)
I¦ÊB/IKK

>  <Form> (556)
free base

>  <CAS> (556)
1421227-52-2

>  <URL> (556)
http://selleckchem.com/products/ws3.html

$$$$
Cerdulatinib (PRT-062070).cdx
csChFnd80/08022310232D

 32 34  0  0  0  0  0  0  0  0999 V2000
   12.1244    3.5174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7244    6.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9741    3.5174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6174    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
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 13  8  1  0  0  0  0
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 19 14  1  0  0  0  0
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 21 22  1  0  0  0  0
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 20 24  2  0  0  0  0
  6 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 26  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (557)
2863

>  <Formula> (557)
C20H28ClN7O3S

>  <MolWeight> (557)
481.99942

>  <Cat> (557)
S7634

>  <Name> (557)
Cerdulatinib (PRT062070) hydrochloride

>  <Synonyms> (557)
PRT2070 hydrochloride

>  <Target> (557)
JAK,Syk

>  <Form> (557)
hydrochloride

>  <CAS> (557)
1369761-01-2

>  <URL> (557)
http://selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

$$$$
Obeticholic acid.cdx
csChFnd80/08022310232D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  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
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.7326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6370    7.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    8.0641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1019    9.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    8.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3449    7.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7143    7.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6511    6.5654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1469    8.9373    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
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  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
  5 18  1  1  0  0  0
  4 19  1  1  0  0  0
  2 20  1  6  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  8 29  1  6  0  0  0
  7 30  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (558)
2865

>  <Formula> (558)
C26H44O4

>  <MolWeight> (558)
420.62516

>  <Cat> (558)
S7660

>  <Name> (558)
Obeticholic Acid

>  <Synonyms> (558)
INT-747, 6-ECDCA, 6-Ethylchenodeoxycholic acid

>  <Target> (558)
Autophagy,FXR

>  <Form> (558)
free base

>  <CAS> (558)
459789-99-2

>  <URL> (558)
http://selleckchem.com/products/obeticholic-acid.html

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/08022310232D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.1544    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    8.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.5674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0041    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3356    6.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7917    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7682    5.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505    9.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505    5.6077    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
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 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  5  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 10 17  1  6  0  0  0
 13 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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 30  2  0  0  0  0
 12 31  1  6  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (559)
2884

>  <Formula> (559)
C22H22O8

>  <MolWeight> (559)
414.40528

>  <Cat> (559)
S7668

>  <Name> (559)
Picropodophyllin (PPP)

>  <Synonyms> (559)
AXL1717

>  <Target> (559)
Apoptosis related,IGF-1R

>  <Form> (559)
free base

>  <CAS> (559)
477-47-4

>  <URL> (559)
http://selleckchem.com/products/picropodophyllin-ppp.html

$$$$
Piperlongumine.cdx
csChFnd80/08022310232D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    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
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    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
    8.4870    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
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   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    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Formula> (560)
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>  <Cat> (560)
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>  <Name> (560)
Piperlongumine

>  <Synonyms> (560)
PPLGM, Piplartine

>  <Target> (560)
CRM1,ROS

>  <Form> (560)
free base

>  <CAS> (560)
20069-09-4

>  <URL> (560)
http://selleckchem.com/products/piperlongumine.html

$$$$
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2890

>  <Formula> (561)
C17H16ClN3O

>  <MolWeight> (561)
313.78144

>  <Cat> (561)
S7563

>  <Name> (561)
AT13148

>  <Synonyms> (561)
N/A

>  <Target> (561)
Akt,PKA,ROCK,S6 Kinase

>  <Form> (561)
free base

>  <CAS> (561)
1056901-62-2

>  <URL> (561)
http://selleckchem.com/products/at13148.html

$$$$
SecinH3.cdx
csChFnd80/08022310232D

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C24H20N4O4S

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>  <Cat> (562)
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>  <Name> (562)
SecinH3

>  <Synonyms> (562)
N/A

>  <Target> (562)
cytohesin

>  <Form> (562)
free base

>  <CAS> (562)
853625-60-2

>  <URL> (562)
http://selleckchem.com/products/secinh3.html

$$$$
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csChFnd80/08022310232D

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N/A

>  <Target> (563)
PI3K

>  <Form> (563)
free base

>  <CAS> (563)
955977-50-1

>  <URL> (563)
http://selleckchem.com/products/pi-3065.html

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>  <Target> (564)
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>  <Form> (564)
free base

>  <CAS> (564)
627536-09-8

>  <URL> (564)
http://selleckchem.com/products/sd-208.html

$$$$
XEN445.cdx
csChFnd80/08022310232D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
A   27
(S)-2-(3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl)-5-(trifluoromethyl)benzoic acid
M  END
>  <Mol_ID> (565)
2917

>  <Formula> (565)
C18H17F3N2O3R

>  <MolWeight> (565)
366.3343896

>  <Cat> (565)
S7457

>  <Name> (565)
XEN445

>  <Synonyms> (565)
N/A

>  <Target> (565)
Lipase

>  <Form> (565)
free base

>  <CAS> (565)
1515856-92-4

>  <URL> (565)
http://selleckchem.com/products/xen445.html

$$$$

csChFnd80/08022310232D

 36 38  0  0  0  0  0  0  0  0999 V2000
    3.6375   10.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   10.5002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9783   10.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    6.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
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 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
M  END
>  <Mol_ID> (566)
2924

>  <Formula> (566)
C24H29FN6O5

>  <MolWeight> (566)
500.5226632

>  <Cat> (566)
S7765

>  <Name> (566)
Dovitinib (TKI258) Lactate monohydrate

>  <Synonyms> (566)
CHIR258

>  <Target> (566)
c-Kit,FGFR,FLT3,PDGFR,VEGFR

>  <Form> (566)
Lactate monohydrate

>  <CAS> (566)
915769-50-5 (monohydrate)

>  <URL> (566)
http://selleckchem.com/products/dovitinib-tki258-lactate.html

$$$$
LM-3572.cdx
csChFnd80/08022310232D

 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
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    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
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   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
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 16 12  2  0  0  0  0
 16 17  1  0  0  0  0
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 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 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
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 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (567)
2941

>  <Formula> (567)
C22H27FN4O2

>  <MolWeight> (567)
398.4737832

>  <Cat> (567)
S7781

>  <Name> (567)
Sunitinib (SU11248)

>  <Synonyms> (567)
SU11248

>  <Target> (567)
Apoptosis related,Autophagy,c-Kit,IRE1,PDGFR,VEGFR

>  <Form> (567)
free base

>  <CAS> (567)
557795-19-4

>  <URL> (567)
http://selleckchem.com/products/sunitinib.html

$$$$
SRT2104 (GSK2245840).cdx
csChFnd80/08022310232D

 36 41  0  0  0  0  0  0  0  0999 V2000
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (568)
2953

>  <Formula> (568)
C26H24N6O2S2

>  <MolWeight> (568)
516.63776

>  <Cat> (568)
S7792

>  <Name> (568)
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1047644-62-1

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Autophagy,Glutaminase

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N/A

>  <Target> (573)
TGF-beta/Smad

>  <Form> (573)
free base

>  <CAS> (573)
1627503-67-6

>  <URL> (573)
http://selleckchem.com/products/ldn-214117.html

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N/A

>  <Target> (574)
Others

>  <Form> (574)
free base

>  <CAS> (574)
1137359-47-7

>  <URL> (574)
http://selleckchem.com/products/brd7552.html

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c-Kit,FLT3,PDGFR,VEGFR

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883986-34-3

>  <URL> (575)
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M  END
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2970

>  <Formula> (576)
C17H21N7O4

>  <MolWeight> (576)
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>  <Cat> (576)
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MHY1485

>  <Synonyms> (576)
N/A

>  <Target> (576)
Autophagy,mTOR

>  <Form> (576)
free base

>  <CAS> (576)
326914-06-1

>  <URL> (576)
http://selleckchem.com/products/mhy1485.html

$$$$
ERK5-IN-1.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (577)
2971

>  <Formula> (577)
C36H46N8O3

>  <MolWeight> (577)
638.80224

>  <Cat> (577)
S7334

>  <Name> (577)
ERK5-IN-1

>  <Synonyms> (577)
XMD17-109

>  <Target> (577)
ERK

>  <Form> (577)
free base

>  <CAS> (577)
1435488-37-1

>  <URL> (577)
http://selleckchem.com/products/erk5-in-1.html

$$$$
XL147.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (578)
2977

>  <Formula> (578)
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>  <MolWeight> (578)
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>  <Cat> (578)
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>  <Name> (578)
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>  <Synonyms> (578)
N/A

>  <Target> (578)
PI3K

>  <Form> (578)
free base

>  <CAS> (578)
934526-89-3

>  <URL> (578)
http://selleckchem.com/products/pilaralisib-xl147.html

$$$$
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M  END
>  <Mol_ID> (579)
2981

>  <Formula> (579)
C31H33FN6O3

>  <MolWeight> (579)
556.6305232

>  <Cat> (579)
S7799

>  <Name> (579)
Pexmetinib (ARRY-614)

>  <Synonyms> (579)
N/A

>  <Target> (579)
p38 MAPK,Tie-2

>  <Form> (579)
free base

>  <CAS> (579)
945614-12-0

>  <URL> (579)
http://selleckchem.com/products/pexmetinib-arry-614.html

$$$$
LY3009120.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (580)
2983

>  <Formula> (580)
C23H29FN6O

>  <MolWeight> (580)
424.5143632

>  <Cat> (580)
S7842

>  <Name> (580)
LY3009120

>  <Synonyms> (580)
DP-4978

>  <Target> (580)
Autophagy,Raf

>  <Form> (580)
Free Base

>  <CAS> (580)
1454682-72-4

>  <URL> (580)
http://selleckchem.com/products/ly3009120.html

$$$$
HTH-01-015.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (581)
2986

>  <Formula> (581)
C26H28N8O

>  <MolWeight> (581)
468.55352

>  <Cat> (581)
S7318

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HTH-01-015

>  <Synonyms> (581)
N/A

>  <Target> (581)
AMPK

>  <Form> (581)
free base

>  <CAS> (581)
1613724-42-7

>  <URL> (581)
http://selleckchem.com/products/hth-01-015.html

$$$$
BVD-523.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (582)
2989

>  <Formula> (582)
C21H22Cl2N4O2

>  <MolWeight> (582)
433.33098

>  <Cat> (582)
S7854

>  <Name> (582)
Ulixertinib (BVD-523)

>  <Synonyms> (582)
VRT752271

>  <Target> (582)
ERK

>  <Form> (582)
free base

>  <CAS> (582)
869886-67-9

>  <URL> (582)
http://selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
BPTES.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (583)
2991

>  <Formula> (583)
C24H24N6O2S3

>  <MolWeight> (583)
524.68136

>  <Cat> (583)
S7753

>  <Name> (583)
BPTES

>  <Synonyms> (583)
N/A

>  <Target> (583)
Glutaminase

>  <Form> (583)
free base

>  <CAS> (583)
314045-39-1

>  <URL> (583)
http://selleckchem.com/products/bptes.html

$$$$
Dorsomorphin.cdx
csChFnd80/08022310232D

 30 34  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (584)
2992

>  <Formula> (584)
C24H25N5O

>  <MolWeight> (584)
399.4882

>  <Cat> (584)
S7840

>  <Name> (584)
Dorsomorphin (Compound C)

>  <Synonyms> (584)
BML-275,Compound C

>  <Target> (584)
AMPK,Autophagy,TGF-beta/Smad

>  <Form> (584)
Free Base

>  <CAS> (584)
866405-64-3

>  <URL> (584)
http://selleckchem.com/products/dorsomorphin.html

$$$$
Licochalcone A.cdx
csChFnd80/08022310232D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 12  2  0  0  0  0
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M  END
>  <Mol_ID> (585)
2993

>  <Formula> (585)
C21H22O4

>  <MolWeight> (585)
338.39698

>  <Cat> (585)
S7828

>  <Name> (585)
Licochalcone A

>  <Synonyms> (585)
N/A

>  <Target> (585)
Estrogen/progestogen Receptor

>  <Form> (585)
free base

>  <CAS> (585)
58749-22-7

>  <URL> (585)
http://selleckchem.com/products/licochalcone-a.html

$$$$

csChFnd80/08022310232D

 33 37  0  0  0  0  0  0  0  0999 V2000
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 33 30  1  0  0  0  0
M  END
>  <Mol_ID> (586)
2999

>  <Formula> (586)
C26H28N4O3

>  <MolWeight> (586)
444.52552

>  <Cat> (586)
S7921

>  <Name> (586)
DEL-22379

>  <Synonyms> (586)
N/A

>  <Target> (586)
ERK

>  <Form> (586)
free base

>  <CAS> (586)
181223-80-3

>  <URL> (586)
http://selleckchem.com/products/del-22379.html

$$$$
BBI608(Napabucasin.cdx
csChFnd80/08022310232D

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Napabucasin (BBI608)

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BBI608

>  <Target> (587)
STAT

>  <Form> (587)
free base

>  <CAS> (587)
83280-65-3

>  <URL> (587)
http://selleckchem.com/products/napabucasin.html

$$$$
STF-31.cdx
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3001

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C23H25N3O3S

>  <MolWeight> (588)
423.5279

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S7931

>  <Name> (588)
STF-31

>  <Synonyms> (588)
N/A

>  <Target> (588)
GLUT

>  <Form> (588)
free base

>  <CAS> (588)
724741-75-7

>  <URL> (588)
http://selleckchem.com/products/stf-31.html

$$$$
ASP015K.cdx
csChFnd80/08022310232D

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3006

>  <Formula> (589)
C18H22N4O2

>  <MolWeight> (589)
326.39288

>  <Cat> (589)
S7650

>  <Name> (589)
Peficitinib (ASP015K)

>  <Synonyms> (589)
JNJ-54781532

>  <Target> (589)
JAK

>  <Form> (589)
free base

>  <CAS> (589)
944118-01-8

>  <URL> (589)
http://selleckchem.com/products/peficitinb-asp015k-jnj-54781532.html

$$$$
CH5126766 (RO5126766).cdx
csChFnd80/08022310232D

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>  <Mol_ID> (590)
3008

>  <Formula> (590)
C21H18FN5O5S

>  <MolWeight> (590)
471.4615232

>  <Cat> (590)
S7170

>  <Name> (590)
Avutometinib

>  <Synonyms> (590)
RO5126766,CH5126766,VS 6766, CKI-27, R-7304, RG-7304

>  <Target> (590)
MEK,Raf

>  <Form> (590)
free base

>  <CAS> (590)
946128-88-7

>  <URL> (590)
http://selleckchem.com/products/ro5126766-ch5126766.html

$$$$
GSK621.cdx
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3011

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C26H20ClN3O5

>  <MolWeight> (591)
489.9071

>  <Cat> (591)
S7898

>  <Name> (591)
GSK621

>  <Synonyms> (591)
N/A

>  <Target> (591)
AMPK

>  <Form> (591)
free base

>  <CAS> (591)
1346607-05-3

>  <URL> (591)
http://selleckchem.com/products/gsk621.html

$$$$
Sotagliflozin (LX4211).cdx
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SGLT

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free base

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1018899-04-1

>  <URL> (592)
http://selleckchem.com/products/sotagliflozin-lx4211.html

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VTX-2337.cdx
csChFnd80/08022310232D

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TLR

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free base

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926927-61-9

>  <URL> (593)
http://selleckchem.com/products/motolimod-vtx-2337.html

$$$$
NCT-501.cdx
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free base

>  <CAS> (594)
1802088-50-1

>  <URL> (594)
http://selleckchem.com/products/nct-501.html

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free base

>  <CAS> (595)
459147-39-8

>  <URL> (595)
http://selleckchem.com/products/sw033291.html

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M  END
>  <Mol_ID> (596)
3030

>  <Formula> (596)
C18H19F3N6O

>  <MolWeight> (596)
392.3782696

>  <Cat> (596)
S7541

>  <Name> (596)
Decernotinib (VX-509)

>  <Synonyms> (596)
N/A

>  <Target> (596)
JAK

>  <Form> (596)
free base

>  <CAS> (596)
944842-54-0

>  <URL> (596)
http://selleckchem.com/products/decernotinib-vx-509.html

$$$$
VX-11e (VTX-11e, Vertex-11e).cdx
csChFnd80/08022310232D

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>  <Mol_ID> (597)
3031

>  <Formula> (597)
C24H20Cl2FN5O2

>  <MolWeight> (597)
500.3523032

>  <Cat> (597)
S7709

>  <Name> (597)
VX-11e

>  <Synonyms> (597)
VTX-11e, Vertex-11e

>  <Target> (597)
ERK

>  <Form> (597)
free base

>  <CAS> (597)
896720-20-0

>  <URL> (597)
http://selleckchem.com/products/vx-11e.html

$$$$
Resiquimod.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (598)
3034

>  <Formula> (598)
C17H22N4O2

>  <MolWeight> (598)
314.38218

>  <Cat> (598)
S8133

>  <Name> (598)
Resiquimod (R-848)

>  <Synonyms> (598)
S28463

>  <Target> (598)
HCV,IFN,Interleukins,TLR,TNF-alpha

>  <Form> (598)
free base

>  <CAS> (598)
144875-48-9

>  <URL> (598)
http://selleckchem.com/products/resiquimod.html

$$$$
Voxtalisib (XL765, SAR245409).cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (599)
3035

>  <Formula> (599)
C13H14N6O

>  <MolWeight> (599)
270.28986

>  <Cat> (599)
S7646

>  <Name> (599)
Voxtalisib (XL765)

>  <Synonyms> (599)
SAR245409

>  <Target> (599)
mTOR,PI3K

>  <Form> (599)
free base

>  <CAS> (599)
934493-76-2

>  <URL> (599)
http://selleckchem.com/products/voxtalisib-xl765-sar245409.html

$$$$
PS-1145.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (600)
3036

>  <Formula> (600)
C17H11ClN4O

>  <MolWeight> (600)
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>  <Cat> (600)
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>  <Name> (600)
PS-1145

>  <Synonyms> (600)
N/A

>  <Target> (600)
I¦ÊB/IKK

>  <Form> (600)
free base

>  <CAS> (600)
431898-65-6

>  <URL> (600)
http://selleckchem.com/products/ps-1145.html

$$$$
STA-21.cdx
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Ochromycinone (STA-21)

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>  <Target> (601)
STAT

>  <Form> (601)
free base

>  <CAS> (601)
111540-00-2

>  <URL> (601)
http://selleckchem.com/products/sta-21.html

$$$$
CC-223.cdx
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C21H27N5O3

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397.47078

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S7886

>  <Name> (602)
Onatasertib (CC 223)

>  <Synonyms> (602)
ATG-008

>  <Target> (602)
mTOR

>  <Form> (602)
free base

>  <CAS> (602)
1228013-30-6

>  <URL> (602)
http://selleckchem.com/products/cc-223.html

$$$$
GSK2141795.cdx
csChFnd80/08022310232D

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3070

>  <Formula> (603)
C18H16Cl2F2N4O2

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429.2480464

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S7492

>  <Name> (603)
Uprosertib (GSK2141795)

>  <Synonyms> (603)
GSK795

>  <Target> (603)
Akt

>  <Form> (603)
free base

>  <CAS> (603)
1047634-65-0

>  <URL> (603)
http://selleckchem.com/products/gsk2141795.html

$$$$
Wnt agonist 1 HCl.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (604)
3071

>  <Formula> (604)
C19H19ClN4O3

>  <MolWeight> (604)
386.83216

>  <Cat> (604)
S8178

>  <Name> (604)
Wnt agonist 1

>  <Synonyms> (604)
BML-284 HCL, BML-284 hydrochloride, AMBMP hydrochloride, AMBMP HCL

>  <Target> (604)
Wnt/beta-catenin

>  <Form> (604)
hydrochloride

>  <CAS> (604)
2095432-75-8

>  <URL> (604)
http://selleckchem.com/products/wnt-agonist-1.html

$$$$
VPS34-IN1.cdx
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M  END
>  <Mol_ID> (605)
3076

>  <Formula> (605)
C21H24ClN7O

>  <MolWeight> (605)
425.91456

>  <Cat> (605)
S7980

>  <Name> (605)
VPS34-IN1

>  <Synonyms> (605)
Vps34-IN-1

>  <Target> (605)
Autophagy,PI3K

>  <Form> (605)
free base

>  <CAS> (605)
1383716-33-3

>  <URL> (605)
http://selleckchem.com/products/vps34-in1.html

$$$$
AZ6102.cdx
csChFnd80/08022310232D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (606)
3077

>  <Formula> (606)
C25H28N6O

>  <MolWeight> (606)
428.52942

>  <Cat> (606)
S7767

>  <Name> (606)
AZ6102

>  <Synonyms> (606)
AZ-6102

>  <Target> (606)
PPAR

>  <Form> (606)
free base

>  <CAS> (606)
1645286-75-4

>  <URL> (606)
http://selleckchem.com/products/az6102.html

$$$$
Oclacitinib maleate.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (607)
3081

>  <Formula> (607)
C19H27N5O6S

>  <MolWeight> (607)
453.51258

>  <Cat> (607)
S8195

>  <Name> (607)
Oclacitinib?maleate

>  <Synonyms> (607)
PF-03394197

>  <Target> (607)
JAK

>  <Form> (607)
maleate

>  <CAS> (607)
1640292-55-2

>  <URL> (607)
http://selleckchem.com/products/oclacitinib-maleate.html

$$$$
WZB117.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (608)
3082

>  <Formula> (608)
C20H13FO6

>  <MolWeight> (608)
368.3120232

>  <Cat> (608)
S7927

>  <Name> (608)
WZB117

>  <Synonyms> (608)
N/A

>  <Target> (608)
GLUT

>  <Form> (608)
free base

>  <CAS> (608)
1223397-11-2

>  <URL> (608)
http://selleckchem.com/products/wzb117.html

$$$$
MLN2480.cdx
csChFnd80/08022310232D

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 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
M  END
>  <Mol_ID> (609)
3083

>  <Formula> (609)
C17H12Cl2F3N7O2S

>  <MolWeight> (609)
506.2890896

>  <Cat> (609)
S7121

>  <Name> (609)
Tovorafenib (MLN2480)

>  <Synonyms> (609)
BIIB-024, TAK580, AMG-2112819, BSK1369, DAY-101

>  <Target> (609)
Raf

>  <Form> (609)
free base

>  <CAS> (609)
1096708-71-2

>  <URL> (609)
http://selleckchem.com/products/mln2480.html

$$$$
Bitopertin (RG1678; RO-4917838).cdx
csChFnd80/08022310232D

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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 F   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
    7.2746    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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  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
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 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
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 16 18  2  0  0  0  0
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 22 16  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 19 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 27 34  2  0  0  0  0
 27 35  2  0  0  0  0
 27 36  1  0  0  0  0
M  END
>  <Mol_ID> (610)
3089

>  <Formula> (610)
C21H20F7N3O4S

>  <MolWeight> (610)
543.4550224

>  <Cat> (610)
S8219

>  <Name> (610)
Bitopertin

>  <Synonyms> (610)
RG1678, RO-4917838

>  <Target> (610)
Amino acid transporter,GlyT

>  <Form> (610)
free base

>  <CAS> (610)
845614-11-1

>  <URL> (610)
http://selleckchem.com/products/bitopertin-rg1678-ro-4917838.html

$$$$
AS1842856.cdx
csChFnd80/08022310232D

 25 27  0  0  0  0  0  0  0  0999 V2000
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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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  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
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  0  0  0  0
 10 15  2  0  0  0  0
  7 16  1  0  0  0  0
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  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 13  1  0  0  0  0
M  END
>  <Mol_ID> (611)
3091

>  <Formula> (611)
C18H22FN3O3

>  <MolWeight> (611)
347.3839832

>  <Cat> (611)
S8222

>  <Name> (611)
AS1842856

>  <Synonyms> (611)
N/A

>  <Target> (611)
Autophagy,FOX

>  <Form> (611)
free base

>  <CAS> (611)
836620-48-5

>  <URL> (611)
http://selleckchem.com/products/as1842856.html

$$$$
PIK-III.cdx
csChFnd80/08022310232D

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 10 11  1  0  0  0  0
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 14  9  1  0  0  0  0
  7 15  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  7  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 21  1  0  0  0  0
M  END
>  <Mol_ID> (612)
3094

>  <Formula> (612)
C17H17N7

>  <MolWeight> (612)
319.36378

>  <Cat> (612)
S7683

>  <Name> (612)
PIK-III

>  <Synonyms> (612)
VPS34-IN2

>  <Target> (612)
Autophagy,LC3,PI3K

>  <Form> (612)
free base

>  <CAS> (612)
1383716-40-2

>  <URL> (612)
http://selleckchem.com/products/pik-iii.html

$$$$
BMS-582949.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (613)
3101

>  <Formula> (613)
C22H26N6O2

>  <MolWeight> (613)
406.48084

>  <Cat> (613)
S8124

>  <Name> (613)
BMS-582949

>  <Synonyms> (613)
PS540446

>  <Target> (613)
p38 MAPK

>  <Form> (613)
free base

>  <CAS> (613)
623152-17-0

>  <URL> (613)
http://selleckchem.com/products/bms-582949.html

$$$$
ETC-1002.cdx
csChFnd80/08022310232D

 24 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (614)
3104

>  <Formula> (614)
C19H36O5

>  <MolWeight> (614)
344.48614

>  <Cat> (614)
S7953

>  <Name> (614)
ETC-1002

>  <Synonyms> (614)
Bempedoic acid, ESP-55016

>  <Target> (614)
AMPK,ATP-citrate lyase,LDL

>  <Form> (614)
free base

>  <CAS> (614)
738606-46-7

>  <URL> (614)
http://selleckchem.com/products/etc-1002.html

$$$$
Pluripotin (SC1).cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (615)
3105

>  <Formula> (615)
C27H25F3N8O2

>  <MolWeight> (615)
550.5350096

>  <Cat> (615)
S7752

>  <Name> (615)
Pluripotin (SC1)

>  <Synonyms> (615)
N/A

>  <Target> (615)
ERK,S6 Kinase

>  <Form> (615)
free base

>  <CAS> (615)
839707-37-8

>  <URL> (615)
http://selleckchem.com/products/pluripotin-sc1.html

$$$$
AG-221 (Enasidenib).cdx
csChFnd80/08022310232D

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>  <Mol_ID> (616)
3106

>  <Formula> (616)
C19H17F6N7O

>  <MolWeight> (616)
473.3749992

>  <Cat> (616)
S8205

>  <Name> (616)
Enasidenib (AG-221)

>  <Synonyms> (616)
N/A

>  <Target> (616)
Dehydrogenase

>  <Form> (616)
free base

>  <CAS> (616)
1446502-11-9

>  <URL> (616)
http://selleckchem.com/products/ag-221-enasidenib.html

$$$$
PLX7904.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (617)
3111

>  <Formula> (617)
C24H22F2N6O3S

>  <MolWeight> (617)
512.5316864

>  <Cat> (617)
S7964

>  <Name> (617)
PLX7904

>  <Synonyms> (617)
PB04

>  <Target> (617)
Raf

>  <Form> (617)
free base

>  <CAS> (617)
1393465-84-3

>  <URL> (617)
http://selleckchem.com/products/plx7904.html

$$$$
MRT68921.cdx
csChFnd80/08022310232D

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A   35
xHCl
M  END
>  <Mol_ID> (618)
3115

>  <Formula> (618)
C26H36N6O2R

>  <MolWeight> (618)
464.60304

>  <Cat> (618)
S7948

>  <Name> (618)
MRT67307 HCl

>  <Synonyms> (618)
N/A

>  <Target> (618)
Autophagy,I¦ÊB/IKK,TBK1,ULK

>  <Form> (618)
hydrochloride

>  <CAS> (618)
1781882-89-0

>  <URL> (618)
https://www.selleckchem.com/products/mrt67307-hcl.html

$$$$
BI-78D3.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (619)
3119

>  <Formula> (619)
C13H9N5O5S2

>  <MolWeight> (619)
379.37106

>  <Cat> (619)
S8201

>  <Name> (619)
BI-78D3

>  <Synonyms> (619)
N/A

>  <Target> (619)
JNK

>  <Form> (619)
free base

>  <CAS> (619)
883065-90-5

>  <URL> (619)
http://selleckchem.com/products/bi-78d3.html

$$$$
GSK481.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (620)
3128

>  <Formula> (620)
C21H19N3O4

>  <MolWeight> (620)
377.39326

>  <Cat> (620)
S8169

>  <Name> (620)
GSK481

>  <Synonyms> (620)
N/A

>  <Target> (620)
RIP kinase

>  <Form> (620)
free base

>  <CAS> (620)
1622849-58-4

>  <URL> (620)
http://selleckchem.com/products/gsk481.html

$$$$
Tyloxapol.cdx
csChFnd80/08022310232D

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A   61
m
A   62
m
A   63
m
A   64
n
A   65
m=6-8;n<=5
M  END
>  <Mol_ID> (621)
3131

>  <Formula> (621)
C51H80O6R5

>  <MolWeight> (621)
789.1773

>  <Cat> (621)
S4578

>  <Name> (621)
Tyloxapol

>  <Synonyms> (621)
Triton WR1339

>  <Target> (621)
Others

>  <Form> (621)
free base

>  <CAS> (621)
25301-02-4

>  <URL> (621)
http://selleckchem.com/products/tyloxapol.html

$$$$
GSK2292767.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (622)
3134

>  <Formula> (622)
C24H28N6O5S

>  <MolWeight> (622)
512.58132

>  <Cat> (622)
S7938

>  <Name> (622)
GSK2292767

>  <Synonyms> (622)
N/A

>  <Target> (622)
PI3K

>  <Form> (622)
free base

>  <CAS> (622)
1254036-66-2

>  <URL> (622)
http://selleckchem.com/products/gsk2292767.html

$$$$
L755507.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (623)
3145

>  <Formula> (623)
C30H40N4O6S

>  <MolWeight> (623)
584.7268

>  <Cat> (623)
S7974

>  <Name> (623)
L755507

>  <Synonyms> (623)
N/A

>  <Target> (623)
Adrenergic Receptor,CRISPR/Cas9

>  <Form> (623)
free base

>  <CAS> (623)
159182-43-1

>  <URL> (623)
http://selleckchem.com/products/l755507.html

$$$$
IQ-1.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (624)
3154

>  <Formula> (624)
C21H22N4O2

>  <MolWeight> (624)
362.42498

>  <Cat> (624)
S8248

>  <Name> (624)
IQ-1

>  <Synonyms> (624)
N/A

>  <Target> (624)
PP2A,Wnt/beta-catenin

>  <Form> (624)
free base

>  <CAS> (624)
331001-62-8

>  <URL> (624)
http://selleckchem.com/products/iq-1.html

$$$$
5-Iodotubercidin.cdx
csChFnd80/08022310232D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2566    6.3643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    4.2618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    6.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    7.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    4.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375    5.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    6.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    8.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    0.9250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2989    0.9250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0137    1.7463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1190    2.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    1.7463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    8.1241    0.0000 I   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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  1  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
  7 13  1  0  0  0  0
 18 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (625)
3155

>  <Formula> (625)
C11H13IN4O4

>  <MolWeight> (625)
392.14979

>  <Cat> (625)
S8314

>  <Name> (625)
5-Iodotubercidin

>  <Synonyms> (625)
NSC 113939, 5-ITu

>  <Target> (625)
Adenosine Kinase

>  <Form> (625)
free base

>  <CAS> (625)
24386-93-4

>  <URL> (625)
http://selleckchem.com/products/5-iodotubercidin.html

$$$$
S4684 Sildenafil.cdx
csChFnd80/08022310232D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
    8.4870    2.8000    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
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    3.6876    0.0000 O   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    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    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    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    6.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8885    8.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8885    3.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2579    2.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6905    1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  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  1  0  0  0  0
 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
 13 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 21  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 18  2  0  0  0  0
 17 32  1  0  0  0  0
 32 33  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (626)
3157

>  <Formula> (626)
C22H30N6O4S

>  <MolWeight> (626)
474.5764

>  <Cat> (626)
S4684

>  <Name> (626)
Sildenafil

>  <Synonyms> (626)
Revatio, UK-92480, Viagra

>  <Target> (626)
PDE

>  <Form> (626)
free base

>  <CAS> (626)
139755-83-2

>  <URL> (626)
http://selleckchem.com/products/sildenafil.html

$$$$
S4695 D panthenol.cdx
csChFnd80/08022310232D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.3124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  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
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  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
M  END
>  <Mol_ID> (627)
3160

>  <Formula> (627)
C9H19NO4

>  <MolWeight> (627)
205.25146

>  <Cat> (627)
S4695

>  <Name> (627)
D panthenol

>  <Synonyms> (627)
Dexpanthenol, D-Panthenol, Pantothenol, Ilopan, D-Pantothenyl alcohol

>  <Target> (627)
Vitamin

>  <Form> (627)
free base

>  <CAS> (627)
81-13-0

>  <URL> (627)
http://selleckchem.com/products/d-panthenol.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/08022310232D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6403    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1058    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3525    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    2.2144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9535    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2022    2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8024    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  2  0  0  0  0
 11 15  1  0  0  0  0
 13 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
 18 20  1  6  0  0  0
 19 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
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (628)
3162

>  <Formula> (628)
C29H50O2

>  <MolWeight> (628)
430.7061

>  <Cat> (628)
S4686

>  <Name> (628)
Vitamin E

>  <Synonyms> (628)
Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (628)
COX,VEGFR

>  <Form> (628)
free base

>  <CAS> (628)
59-02-9

>  <URL> (628)
http://selleckchem.com/products/vitamin-e.html

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/08022310232D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    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
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  1 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (629)
3167

>  <Formula> (629)
C15H10O4

>  <MolWeight> (629)
254.2375

>  <Cat> (629)
S8319

>  <Name> (629)
7,8-Dihydroxyflavone

>  <Synonyms> (629)
7,8-DHF

>  <Target> (629)
Trk receptor

>  <Form> (629)
free base

>  <CAS> (629)
38183-03-8

>  <URL> (629)
http://selleckchem.com/products/7-8-dihydroxyflavone.html

$$$$
MLR-1023.cdx
csChFnd80/08022310232D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (630)
3171

>  <Formula> (630)
C11H10N2O2

>  <MolWeight> (630)
202.2093

>  <Cat> (630)
S8321

>  <Name> (630)
MLR-1023

>  <Synonyms> (630)
Tolimidone, CP-26154

>  <Target> (630)
Src

>  <Form> (630)
free base

>  <CAS> (630)
41964-07-2

>  <URL> (630)
http://selleckchem.com/products/mlr-1023.html

$$$$
LY3023414.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (631)
3172

>  <Formula> (631)
C23H26N4O3

>  <MolWeight> (631)
406.47754

>  <Cat> (631)
S8322

>  <Name> (631)
Samotolisib (LY3023414)

>  <Synonyms> (631)
GTPL8918

>  <Target> (631)
DNA-PK,mTOR,PI3K

>  <Form> (631)
free base

>  <CAS> (631)
1386874-06-1

>  <URL> (631)
http://selleckchem.com/products/ly3023414.html

$$$$
SR-12813.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (632)
3173

>  <Formula> (632)
C24H42O7P2

>  <MolWeight> (632)
504.533602

>  <Cat> (632)
S8302

>  <Name> (632)
SR-12813

>  <Synonyms> (632)
N/A

>  <Target> (632)
HMG-CoA Reductase

>  <Form> (632)
free base

>  <CAS> (632)
126411-39-0

>  <URL> (632)
http://selleckchem.com/products/sr-12813.html

$$$$
Fatostatin.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (633)
3174

>  <Formula> (633)
C18H19BrN2S

>  <MolWeight> (633)
375.32586

>  <Cat> (633)
S8284

>  <Name> (633)
Fatostatin (125B11) HBr

>  <Synonyms> (633)
Fatostatin A

>  <Target> (633)
Fatty Acid Synthase,SREBP

>  <Form> (633)
hydrobromide

>  <CAS> (633)
298197-04-3

>  <URL> (633)
https://www.selleckchem.com/products/fatostatin-hbr.html

$$$$
SQ22536.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (634)
3184

>  <Formula> (634)
C9H11N5O

>  <MolWeight> (634)
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>  <Cat> (634)
S8283

>  <Name> (634)
SQ22536

>  <Synonyms> (634)
9-(tetrahydrofuran-2-yl)-9h-purin-6-amine

>  <Target> (634)
cAMP

>  <Form> (634)
free base

>  <CAS> (634)
17318-31-9

>  <URL> (634)
http://selleckchem.com/products/sq22536.html

$$$$
SIS3.cdx
csChFnd80/08022310232D

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    8.3890    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4890    6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890    7.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6792    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2377    3.0644    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
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  4  7  1  0  0  0  0
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 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 13 20  2  0  0  0  0
 17 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 18  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
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  8 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 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
M  END
>  <Mol_ID> (635)
3188

>  <Formula> (635)
C28H28ClN3O3

>  <MolWeight> (635)
489.99322

>  <Cat> (635)
S7959

>  <Name> (635)
SIS3 HCl

>  <Synonyms> (635)
N/A

>  <Target> (635)
TGF-beta/Smad

>  <Form> (635)
hydrochloride

>  <CAS> (635)
521984-48-5

>  <URL> (635)
https://www.selleckchem.com/products/sis3-hcl.html

$$$$
MK-4101.cdx
csChFnd80/08022310232D

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  1  8  1  0  0  0  0
  6  9  2  0  0  0  0
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 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (636)
3189

>  <Formula> (636)
C24H24F5N5O

>  <MolWeight> (636)
493.472276

>  <Cat> (636)
S8200

>  <Name> (636)
MK-4101

>  <Synonyms> (636)
N/A

>  <Target> (636)
Hedgehog/Smoothened

>  <Form> (636)
free base

>  <CAS> (636)
935273-79-3

>  <URL> (636)
http://selleckchem.com/products/mk-4101.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/08022310232D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    1.2124    0.0000 O   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
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (637)
3193

>  <Formula> (637)
C8H12O4

>  <MolWeight> (637)
172.17848

>  <Cat> (637)
S4712

>  <Name> (637)
Diethylmaleate

>  <Synonyms> (637)
Diethyl ester, Maleic acid diethyl ester

>  <Target> (637)
NF-¦ÊB,Nrf2

>  <Form> (637)
Free Base

>  <CAS> (637)
141-05-9

>  <URL> (637)
http://selleckchem.com/products/diethylmaleate.html

$$$$
GS-9620.cdx
csChFnd80/08022310232D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.7000    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
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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  2  9  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30  8  1  0  0  0  0
M  END
>  <Mol_ID> (638)
3198

>  <Formula> (638)
C22H30N6O2

>  <MolWeight> (638)
410.5126

>  <Cat> (638)
S7221

>  <Name> (638)
Vesatolimod (GS-9620)

>  <Target> (638)
TLR

>  <Form> (638)
Free Base

>  <CAS> (638)
1228585-88-3

>  <URL> (638)
http://selleckchem.com/products/gs-9620.html

$$$$
KYA1797K.cdx
csChFnd80/08022310232D

 28 30  0  0  0  0  0  0  0  0999 V2000
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KYA1797K

>  <Synonyms> (639)
N/A

>  <Target> (639)
Wnt/beta-catenin

>  <Form> (639)
potassium salt

>  <CAS> (639)
1956356-56-1

>  <URL> (639)
http://selleckchem.com/products/kya1797k.html

$$$$
AZD8835.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (640)
3200

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C22H31N9O3

>  <MolWeight> (640)
469.54004

>  <Cat> (640)
S7966

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AZD8835

>  <Synonyms> (640)
N/A

>  <Target> (640)
PI3K

>  <Form> (640)
free base

>  <CAS> (640)
1620576-64-8

>  <URL> (640)
http://selleckchem.com/products/azd8835.html

$$$$
NSC228155.cdx
csChFnd80/08022310232D

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3209

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C11H6N4O4S

>  <MolWeight> (641)
290.25474

>  <Cat> (641)
S8312

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NSC228155

>  <Synonyms> (641)
N/A

>  <Target> (641)
EGFR

>  <Form> (641)
free base

>  <CAS> (641)
113104-25-9

>  <URL> (641)
http://selleckchem.com/products/nsc228155.html

$$$$
BMS-911543.cdx
csChFnd80/08022310232D

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3212

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C23H28N8O

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432.52142

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S7144

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BMS-911543

>  <Target> (642)
JAK

>  <Form> (642)
free base

>  <CAS> (642)
1271022-90-2

>  <URL> (642)
http://selleckchem.com/products/bms-911543.html

$$$$
Deguelin.cdx
csChFnd80/08022310232D

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3214

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C23H22O6

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>  <Name> (643)
Deguelin

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(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (643)
Akt,PI3K

>  <Form> (643)
free base

>  <CAS> (643)
522-17-8

>  <URL> (643)
http://selleckchem.com/products/deguelin.html

$$$$
S4700 4-Aminobutyric acid.cdx
csChFnd80/08022310232D

  7  6  0  0  0  0  0  0  0  0999 V2000
    4.8497    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
    2.4249    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
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    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
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (644)
3215

>  <Formula> (644)
C4H9NO2

>  <MolWeight> (644)
103.11976

>  <Cat> (644)
S4700

>  <Name> (644)
4-Aminobutyric acid (GABA)

>  <Synonyms> (644)
4-Aminobutanoic acid, GABA, Gamma-aminobutyric acid, Piperidic acid

>  <Target> (644)
GABA Receptor

>  <Form> (644)
free base

>  <CAS> (644)
56-12-2

>  <URL> (644)
http://selleckchem.com/products/4-aminobutyric-acid.html

$$$$
S4702 Sarcosine.cdx
csChFnd80/08022310232D

  6  5  0  0  0  0  0  0  0  0999 V2000
    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
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (645)
3216

>  <Formula> (645)
C3H7NO2

>  <MolWeight> (645)
89.09318

>  <Cat> (645)
S4702

>  <Name> (645)
Sarcosine

>  <Synonyms> (645)
N-methylglycine, Sarcosinic acid, Methylaminoacetic acid, Methylglycine

>  <Target> (645)
Amino acid transporter,GlyT,NMDAR

>  <Form> (645)
free base

>  <CAS> (645)
107-97-1

>  <URL> (645)
http://selleckchem.com/products/sarcosine.html

$$$$
S4709 Latanoprost.cdx
csChFnd80/08022310232D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.2373    7.3057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4598    6.1253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3483    8.4038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    6.4739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9670    4.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892    7.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173    9.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356    6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    4.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356    6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    3.3023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415    3.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814    2.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7487    1.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1324    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6267    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9916    2.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356    9.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356    7.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0794    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4215    2.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0356    9.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9835    1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356   11.0116    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
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  1  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
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (646)
3219

>  <Formula> (646)
C26H40O5

>  <MolWeight> (646)
432.5928

>  <Cat> (646)
S4709

>  <Name> (646)
Latanoprost

>  <Synonyms> (646)
Xalatan, PhXA41, PHXA-41

>  <Target> (646)
GPR,Immunology & Inflammation related,RAR/RXR

>  <Form> (646)
Free Base

>  <CAS> (646)
130209-82-4

>  <URL> (646)
http://selleckchem.com/products/latanoprost.html

$$$$
BAW2881 (NVP-BAW2881).cdx
csChFnd80/08022310232D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    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
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    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
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  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 22  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (647)
3222

>  <Formula> (647)
C22H15F3N4O2

>  <MolWeight> (647)
424.3753096

>  <Cat> (647)
S8189

>  <Name> (647)
BAW2881 (NVP-BAW2881)

>  <Synonyms> (647)
N/A

>  <Target> (647)
c-RET,Raf,VEGFR

>  <Form> (647)
free base

>  <CAS> (647)
861875-60-7

>  <URL> (647)
http://selleckchem.com/products/baw2881-nvp-baw2881.html

$$$$
Pamapimod.cdx
csChFnd80/08022310232D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   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
    2.4249    4.2000    0.0000 N   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
    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
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
  7 13  1  0  0  0  0
  2 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 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 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 23 29  1  0  0  0  0
M  END
>  <Mol_ID> (648)
3226

>  <Formula> (648)
C19H20F2N4O4

>  <MolWeight> (648)
406.3833064

>  <Cat> (648)
S8125

>  <Name> (648)
Pamapimod

>  <Synonyms> (648)
R-1503,Ro4402257

>  <Target> (648)
p38 MAPK

>  <Form> (648)
free base

>  <CAS> (648)
449811-01-2

>  <URL> (648)
http://selleckchem.com/products/pamapimod-r-1503-ro4402257.html

$$$$
Alantolactone.cdx
csChFnd80/08022310232D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  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
    6.1812    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 O   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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    0.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  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
  8 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  1  0  0  0
  5 14  1  1  0  0  0
  3 15  1  1  0  0  0
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M  END
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3227

>  <Formula> (649)
C15H20O2

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S8318

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Alantolactone

>  <Synonyms> (649)
helenin, helenine, Eupatal

>  <Target> (649)
TGF-beta/Smad

>  <Form> (649)
free base

>  <CAS> (649)
546-43-0

>  <URL> (649)
http://selleckchem.com/products/alantolactone.html

$$$$
SKL2001.cdx
csChFnd80/08022310232D

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C14H14N4O3

>  <MolWeight> (650)
286.28596

>  <Cat> (650)
S8320

>  <Name> (650)
SKL2001

>  <Synonyms> (650)
N/A

>  <Target> (650)
Wnt/beta-catenin

>  <Form> (650)
free base

>  <CAS> (650)
909089-13-0

>  <URL> (650)
http://selleckchem.com/products/skl2001.html

$$$$
AS101.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (651)
3230

>  <Formula> (651)
C2H8Cl3NO2Te

>  <MolWeight> (651)
312.04942

>  <Cat> (651)
S8301

>  <Name> (651)
Ossirene

>  <Synonyms> (651)
AS101

>  <Target> (651)
Immunology & Inflammation related,Interleukins

>  <Form> (651)
Coordination Co

>  <CAS> (651)
106566-58-9

>  <URL> (651)
http://selleckchem.com/products/as101.html

$$$$
BFH772.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (652)
3234

>  <Formula> (652)
C23H16F3N3O3

>  <MolWeight> (652)
439.3866496

>  <Cat> (652)
S8188

>  <Name> (652)
BFH772

>  <Synonyms> (652)
BFH 772, BFH-772

>  <Target> (652)
VEGFR

>  <Form> (652)
free base

>  <CAS> (652)
890128-81-1

>  <URL> (652)
http://selleckchem.com/products/bfh772.html

$$$$
NT157.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (653)
3240

>  <Formula> (653)
C16H14BrNO5S

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412.25506

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S8228

>  <Name> (653)
NT157

>  <Synonyms> (653)
N/A

>  <Target> (653)
IGF-1R

>  <Form> (653)
free base

>  <CAS> (653)
1384426-12-3

>  <URL> (653)
http://selleckchem.com/products/nt157.html

$$$$
GDC-0084.cdx
csChFnd80/08022310232D

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>  <Name> (654)
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RG7666

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mTOR,PI3K

>  <Form> (654)
free base

>  <CAS> (654)
1382979-44-3

>  <URL> (654)
http://selleckchem.com/products/gdc-0084.html

$$$$
Etomoxir (Na salt).cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (655)
3257

>  <Formula> (655)
C15H18ClNaO4

>  <MolWeight> (655)
320.74379

>  <Cat> (655)
S8244

>  <Name> (655)
Etomoxir sodium salt

>  <Synonyms> (655)
(R)-(+)-Etomoxir sodium salt

>  <Target> (655)
Apoptosis related,CPT,Transferase

>  <Form> (655)
sodium salt

>  <CAS> (655)
828934-41-4

>  <URL> (655)
http://selleckchem.com/products/etomoxir-na-salt.html

$$$$
CC-115.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (656)
3258

>  <Formula> (656)
C16H16N8O

>  <MolWeight> (656)
336.35124

>  <Cat> (656)
S7891

>  <Name> (656)
CC-115

>  <Synonyms> (656)
N/A

>  <Target> (656)
DNA-PK,mTOR

>  <Form> (656)
free base

>  <CAS> (656)
1228013-15-7

>  <URL> (656)
http://selleckchem.com/products/cc-115.html

$$$$
CZ415.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (657)
3259

>  <Formula> (657)
C22H29N5O4S

>  <MolWeight> (657)
459.56176

>  <Cat> (657)
S8298

>  <Name> (657)
CZ415

>  <Synonyms> (657)
N/A

>  <Target> (657)
mTOR

>  <Form> (657)
free base

>  <CAS> (657)
1429639-50-8

>  <URL> (657)
http://selleckchem.com/products/cz415.html

$$$$
SRT2183.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (658)
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>  <Formula> (658)
C27H24N4O2S

>  <MolWeight> (658)
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>  <Cat> (658)
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>  <Name> (658)
SRT2183

>  <Synonyms> (658)
N/A

>  <Target> (658)
Sirtuin

>  <Form> (658)
free base

>  <CAS> (658)
1001908-89-9

>  <URL> (658)
http://selleckchem.com/products/srt2183.html

$$$$
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    5.2886   12.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8580   13.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0351   14.9396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428   14.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0734   13.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6046   16.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817   17.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9969   16.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
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 19 20  2  0  0  0  0
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 22 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (659)
3277

>  <Formula> (659)
C26H28N6O

>  <MolWeight> (659)
440.54012

>  <Cat> (659)
S7937

>  <Name> (659)
Nemiralisib

>  <Synonyms> (659)
GSK2269557

>  <Target> (659)
PI3K

>  <Form> (659)
free base

>  <CAS> (659)
1254036-71-9

>  <URL> (659)
http://selleckchem.com/products/gsk2269557.html

$$$$
S4741 Danshensu.cdx
csChFnd80/08022310232D

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.2214    2.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254    0.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  9  1  2  0  0  0  0
  2  6  2  0  0  0  0
  4  2  1  0  0  0  0
 12  2  1  0  0  0  0
  8  3  1  0  0  0  0
  3 13  1  6  0  0  0
 14  4  1  0  0  0  0
 10  4  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 11  7  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (660)
3281

>  <Formula> (660)
C9H10O5

>  <MolWeight> (660)
198.1727

>  <Cat> (660)
S4741

>  <Name> (660)
Danshensu

>  <Synonyms> (660)
Salvianic acid A

>  <Target> (660)
P450 (e.g. CYP17)

>  <Form> (660)
free base

>  <CAS> (660)
76822-21-4

>  <URL> (660)
http://selleckchem.com/products/danshensu.html

$$$$
GSK583.cdx
csChFnd80/08022310232D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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  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
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    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
    2.4249    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   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
    9.7660    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1986    2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5680    2.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5048    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0722    5.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0007    1.3765    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 20 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
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (661)
3286

>  <Formula> (661)
C20H19FN4O2S

>  <MolWeight> (661)
398.4538632

>  <Cat> (661)
S8261

>  <Name> (661)
GSK583

>  <Synonyms> (661)
N/A

>  <Target> (661)
Interleukins,RIP kinase,TNF-alpha

>  <Form> (661)
free base

>  <CAS> (661)
1346547-00-9

>  <URL> (661)
http://selleckchem.com/products/gsk583.html

$$$$
ARQ 092.cdx
csChFnd80/08022310232D

 34 38  0  0  0  0  0  0  0  0999 V2000
    3.6331    8.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.8134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    7.0808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    8.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    9.3460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    8.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3075    7.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075    7.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4075    8.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075    9.4258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3075    9.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206    5.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8838    4.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3164    3.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6858    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6226    4.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1900    5.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1169    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4438    2.1952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7855    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2181    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6099   10.6341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9  5  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
 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
  2 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 16  1  0  0  0  0
M  END
>  <Mol_ID> (662)
3289

>  <Formula> (662)
C27H25ClN6

>  <MolWeight> (662)
468.9806

>  <Cat> (662)
S8339

>  <Name> (662)
Miransertib (ARQ 092) HCl

>  <Synonyms> (662)
Miransertib

>  <Target> (662)
Akt

>  <Form> (662)
hydrochloride

>  <CAS> (662)
1313883-00-9

>  <URL> (662)
http://selleckchem.com/products/arq-092.html

$$$$
VPS34 inhibitor 1.cdx
csChFnd80/08022310232D

 29 32  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
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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249   10.5000    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
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 14  9  1  0  0  0  0
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 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (663)
3291

>  <Formula> (663)
C21H25N7O

>  <MolWeight> (663)
391.4695

>  <Cat> (663)
S8456

>  <Name> (663)
VPS34 inhibitor 1 (Compound 19)

>  <Synonyms> (663)
PIK-III analogue

>  <Target> (663)
PI3K

>  <Form> (663)
free base

>  <CAS> (663)
1383716-46-8

>  <URL> (663)
http://selleckchem.com/products/vps34-inhibitor-1.html

$$$$
BP-1-102.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (667)
3303

>  <Formula> (667)
C27H24FN7O3

>  <MolWeight> (667)
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>  <Cat> (667)
S7743

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CCT196969

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N/A

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Raf,Src

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free base

>  <CAS> (667)
1163719-56-9

>  <URL> (667)
http://selleckchem.com/products/cct196969.html

$$$$
Thiomyristoyl.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (668)
3311

>  <Formula> (668)
C34H51N3O3S

>  <MolWeight> (668)
581.85204

>  <Cat> (668)
S8245

>  <Name> (668)
Thiomyristoyl

>  <Synonyms> (668)
TM

>  <Target> (668)
Sirtuin

>  <Form> (668)
free base

>  <CAS> (668)
1429749-41-6

>  <URL> (668)
http://selleckchem.com/products/thiomyristoyl.html

$$$$
LXR-623 (WAY-252623).cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (669)
3313

>  <Formula> (669)
C21H12ClF5N2

>  <MolWeight> (669)
422.778396

>  <Cat> (669)
S8390

>  <Name> (669)
LXR-623 (WAY-252623)

>  <Synonyms> (669)
N/A

>  <Target> (669)
Liver X Receptor

>  <Form> (669)
free base

>  <CAS> (669)
875787-07-8

>  <URL> (669)
http://selleckchem.com/products/lxr-623-way-252623.html

$$$$
Salermide.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (670)
3316

>  <Formula> (670)
C26H22N2O2

>  <MolWeight> (670)
394.46508

>  <Cat> (670)
S8460

>  <Name> (670)
Salermide

>  <Synonyms> (670)
N/A

>  <Target> (670)
Sirtuin

>  <Form> (670)
free base

>  <CAS> (670)
1105698-15-4

>  <URL> (670)
http://selleckchem.com/products/salermide.html

$$$$
CP21R7 (CP21).cdx
csChFnd80/08022310232D

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CP21R7 (CP21)

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N/A

>  <Target> (671)
GSK-3,Wnt/beta-catenin

>  <Form> (671)
free base

>  <CAS> (671)
125314-13-8

>  <URL> (671)
http://selleckchem.com/products/cp21r7-cp21.html

$$$$
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>  <Mol_ID> (672)
3326

>  <Formula> (672)
C22H12BrN3O4S

>  <MolWeight> (672)
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>  <Cat> (672)
S7942

>  <Name> (672)
Bioymifi

>  <Synonyms> (672)
N/A

>  <Target> (672)
TNF-alpha

>  <Form> (672)
free base

>  <CAS> (672)
1420071-30-2

>  <URL> (672)
http://selleckchem.com/products/bioymifi.html

$$$$
TGR-1202.cdx
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umbralisib (TGR-1202)

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>  <Target> (673)
PI3K

>  <Form> (673)
free base

>  <CAS> (673)
1532533-67-7

>  <URL> (673)
http://selleckchem.com/products/tgr-1202.html

$$$$
PD-166866.cdx
csChFnd80/08022310232D

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>  <Formula> (674)
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PD-166866 (PD166866)

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N/A

>  <Target> (674)
FGFR

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free base

>  <CAS> (674)
192705-79-6

>  <URL> (674)
http://selleckchem.com/products/pd-166866.html

$$$$
LF3.cdx
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M  END
>  <Mol_ID> (675)
3336

>  <Formula> (675)
C20H24N4O2S2

>  <MolWeight> (675)
416.56016

>  <Cat> (675)
S8474

>  <Name> (675)
LF3

>  <Synonyms> (675)
N/A

>  <Target> (675)
Wnt/beta-catenin

>  <Form> (675)
free base

>  <CAS> (675)
664969-54-4

>  <URL> (675)
http://selleckchem.com/products/lf3.html

$$$$
Troglitazone (CS-045).cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (676)
3338

>  <Formula> (676)
C24H27NO5S

>  <MolWeight> (676)
441.53988

>  <Cat> (676)
S8432

>  <Name> (676)
Troglitazone (CS-045)

>  <Synonyms> (676)
Rezulin, Romglizone, Prelay, Romozin

>  <Target> (676)
Apoptosis related,Autophagy,Ferroptosis,PPAR

>  <Form> (676)
free base

>  <CAS> (676)
97322-87-7

>  <URL> (676)
http://selleckchem.com/products/troglitazone-cs-045.html

$$$$
GSK2256098.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (677)
3341

>  <Formula> (677)
C20H23ClN6O2

>  <MolWeight> (677)
414.88862

>  <Cat> (677)
S8523

>  <Name> (677)
GSK2256098

>  <Synonyms> (677)
GTPL7939

>  <Target> (677)
Apoptosis related,FAK

>  <Form> (677)
free base

>  <CAS> (677)
1224887-10-8

>  <URL> (677)
http://selleckchem.com/products/gsk2256098.html

$$$$
SRT3025.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (678)
3342

>  <Formula> (678)
C31H32ClN5O2S2

>  <MolWeight> (678)
606.20108

>  <Cat> (678)
S8481

>  <Name> (678)
SRT3025 HCl

>  <Synonyms> (678)
N/A

>  <Target> (678)
Sirtuin

>  <Form> (678)
hydrochloride

>  <CAS> (678)
2070015-26-6

>  <URL> (678)
http://selleckchem.com/products/srt3025.html

$$$$
GDC-0326.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (679)
3366

>  <Formula> (679)
C19H22N6O3

>  <MolWeight> (679)
382.41638

>  <Cat> (679)
S8157

>  <Name> (679)
GDC-0326

>  <Synonyms> (679)
N/A

>  <Target> (679)
PI3K

>  <Form> (679)
free base

>  <CAS> (679)
1282514-88-8

>  <URL> (679)
http://selleckchem.com/products/gdc-0326.html

$$$$
Omarigliptin (MK-3102).cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (680)
3367

>  <Formula> (680)
C17H20F2N4O3S

>  <MolWeight> (680)
398.4275064

>  <Cat> (680)
S8565

>  <Name> (680)
Omarigliptin (MK-3102)

>  <Synonyms> (680)
N/A

>  <Target> (680)
DPP

>  <Form> (680)
free base

>  <CAS> (680)
1226781-44-7

>  <URL> (680)
http://selleckchem.com/products/omarigliptin-mk-3102.html

$$$$
Sitravatinib (MGCD516 ).cdx
csChFnd80/08022310232D

 45 50  0  0  0  0  0  0  0  0999 V2000
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   15.0757    4.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8633    5.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (681)
3372

>  <Formula> (681)
C33H29F2N5O4S

>  <MolWeight> (681)
629.6762664

>  <Cat> (681)
S8573

>  <Name> (681)
Sitravatinib (MGCD516)

>  <Synonyms> (681)
MG-516

>  <Target> (681)
Axl,c-Kit,Ephrin receptor,Trk receptor,VEGFR

>  <Form> (681)
free base

>  <CAS> (681)
1123837-84-2

>  <URL> (681)
http://selleckchem.com/products/sitravatinib-mgcd516.html

$$$$
3BDO.cdx
csChFnd80/08022310232D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (682)
3374

>  <Formula> (682)
C18H17NO5

>  <MolWeight> (682)
327.33128

>  <Cat> (682)
S8317

>  <Name> (682)
3BDO

>  <Synonyms> (682)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (682)
Apoptosis related,Autophagy,FKBP,mTOR

>  <Form> (682)
free base

>  <CAS> (682)
890405-51-3

>  <URL> (682)
http://selleckchem.com/products/3bdo.html

$$$$
GSK2982772.cdx
csChFnd80/08022310232D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (683)
3377

>  <Formula> (683)
C20H19N5O3

>  <MolWeight> (683)
377.39656

>  <Cat> (683)
S8484

>  <Name> (683)
GSK2982772

>  <Synonyms> (683)
N/A

>  <Target> (683)
RIP kinase,TNF-alpha

>  <Form> (683)
free base

>  <CAS> (683)
1622848-92-3

>  <URL> (683)
http://selleckchem.com/products/gsk2982772.html

$$$$
SF2523.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (684)
3379

>  <Formula> (684)
C19H17NO5S

>  <MolWeight> (684)
371.40698

>  <Cat> (684)
S8589

>  <Name> (684)
SF2523

>  <Synonyms> (684)
N/A

>  <Target> (684)
DNA-PK,Epigenetic Reader Domain,mTOR,PI3K

>  <Form> (684)
free base

>  <CAS> (684)
1174428-47-7

>  <URL> (684)
http://selleckchem.com/products/sf2523.html

$$$$
IPI-549.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (685)
3380

>  <Formula> (685)
C30H24N8O2

>  <MolWeight> (685)
528.56396

>  <Cat> (685)
S8330

>  <Name> (685)
Eganelisib (IPI-549)

>  <Synonyms> (685)
N/A

>  <Target> (685)
PI3K

>  <Form> (685)
free base

>  <CAS> (685)
1693758-51-8

>  <URL> (685)
http://selleckchem.com/products/ipi-549.html

$$$$
Tofogliflozin(CSG 452).cdx
csChFnd80/08022310232D

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>  <Mol_ID> (686)
3390

>  <Formula> (686)
C22H28O7

>  <MolWeight> (686)
404.45352

>  <Cat> (686)
S8558

>  <Name> (686)
Tofogliflozin(CSG 452)

>  <Synonyms> (686)
N/A

>  <Target> (686)
SGLT

>  <Form> (686)
hydrate

>  <CAS> (686)
1201913-82-7

>  <URL> (686)
http://selleckchem.com/products/tofogliflozin-csg-452.html

$$$$
TAK-117 (INK-1117,MLN-1117 ).cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (687)
3392

>  <Formula> (687)
C19H17N5O3

>  <MolWeight> (687)
363.36998

>  <Cat> (687)
S8581

>  <Name> (687)
Serabelisib (TAK-117)

>  <Synonyms> (687)
INK-1117, MLN-1117

>  <Target> (687)
PI3K

>  <Form> (687)
free base

>  <CAS> (687)
1268454-23-4

>  <URL> (687)
http://selleckchem.com/products/tak-117-ink-1117-mln-1117.html

$$$$
HJC0152.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (688)
3396

>  <Formula> (688)
C15H14Cl3N3O4

>  <MolWeight> (688)
406.64836

>  <Cat> (688)
S8561

>  <Name> (688)
HJC0152

>  <Synonyms> (688)
N/A

>  <Target> (688)
STAT

>  <Form> (688)
hydrochloride

>  <CAS> (688)
1420290-99-8

>  <URL> (688)
http://selleckchem.com/products/hjc0152.html

$$$$
Autophinib.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (689)
3397

>  <Formula> (689)
C14H11ClN6O3

>  <MolWeight> (689)
346.72854

>  <Cat> (689)
S8596

>  <Name> (689)
Autophinib

>  <Synonyms> (689)
N/A

>  <Target> (689)
Autophagy,PI3K

>  <Form> (689)
free base

>  <CAS> (689)
1644443-47-9

>  <URL> (689)
http://selleckchem.com/products/autophinib.html

$$$$
AG-881.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (690)
3401

>  <Formula> (690)
C14H13ClF6N6

>  <MolWeight> (690)
414.7366392

>  <Cat> (690)
S8611

>  <Name> (690)
Vorasidenib (AG-881)

>  <Synonyms> (690)
N/A

>  <Target> (690)
Dehydrogenase

>  <Form> (690)
free base

>  <CAS> (690)
1644545-52-7

>  <URL> (690)
http://selleckchem.com/products/ag-881.html

$$$$
Azoramide.cdx
csChFnd80/08022310232D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (691)
3407

>  <Formula> (691)
C15H17ClN2OS

>  <MolWeight> (691)
308.82628

>  <Cat> (691)
S8304

>  <Name> (691)
Azoramide

>  <Synonyms> (691)
N/A

>  <Target> (691)
PERK

>  <Form> (691)
free base

>  <CAS> (691)
932986-18-0

>  <URL> (691)
http://selleckchem.com/products/azoramide.html

$$$$
Ipragliflozin(ASP1941).cdx
csChFnd80/08022310232D

 28 31  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (692)
3408

>  <Formula> (692)
C21H21FO5S

>  <MolWeight> (692)
404.4518432

>  <Cat> (692)
S8637

>  <Name> (692)
Ipragliflozin (ASP1941)

>  <Synonyms> (692)
N/A

>  <Target> (692)
SGLT

>  <Form> (692)
free base

>  <CAS> (692)
761423-87-4

>  <URL> (692)
http://selleckchem.com/products/ipragliflozin-asp-1941.html

$$$$
3-TYP.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (693)
3409

>  <Formula> (693)
C7H6N4

>  <MolWeight> (693)
146.14934

>  <Cat> (693)
S8628

>  <Name> (693)
3-TYP

>  <Synonyms> (693)
3-(1H-1,2,3-triazol-4-yl) pyridine

>  <Target> (693)
Sirtuin

>  <Form> (693)
free base

>  <CAS> (693)
120241-79-4

>  <URL> (693)
http://selleckchem.com/products/3-typ.html

$$$$
LY3214996.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (694)
3414

>  <Formula> (694)
C22H27N7O2S

>  <MolWeight> (694)
453.56048

>  <Cat> (694)
S8534

>  <Name> (694)
Temuterkib (LY3214996)

>  <Synonyms> (694)
N/A

>  <Target> (694)
ERK

>  <Form> (694)
free base

>  <CAS> (694)
1951483-29-6

>  <URL> (694)
http://selleckchem.com/products/ly3214996.html

$$$$
S3631 (S)-Methylisothiourea sulfate.cdx
csChFnd80/08022310232D

  6  4  0  0  0  0  0  0  0  0999 V2000
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?0.5H2SO4?
M  END
>  <Mol_ID> (695)
3417

>  <Formula> (695)
C2H6N2RS

>  <MolWeight> (695)
90.14744

>  <Cat> (695)
S3631

>  <Name> (695)
(S)-Methylisothiourea sulfate

>  <Synonyms> (695)
N/A

>  <Target> (695)
ROS

>  <Form> (695)
sulfate

>  <CAS> (695)
867-44-7

>  <URL> (695)
http://selleckchem.com/products/s-methylisothiourea-sulfate.html

$$$$
ACSS2 inhibitor.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (696)
3418

>  <Formula> (696)
C20H18N4O2S2

>  <MolWeight> (696)
410.51252

>  <Cat> (696)
S8588

>  <Name> (696)
ACSS2 inhibitor

>  <Synonyms> (696)
N/A

>  <Target> (696)
ACSS2,RSV

>  <Form> (696)
free base

>  <CAS> (696)
508186-14-9

>  <URL> (696)
http://selleckchem.com/products/acss2-inhibitor.html

$$$$
PF-06409577.cdx
csChFnd80/08022310232D

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AMPK

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1467057-23-3

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http://selleckchem.com/products/pf-06409577.html

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>  <Formula> (698)
C33H45Cl4N3O2

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>  <Cat> (698)
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>  <Name> (698)
LYN-1604

>  <Synonyms> (698)
N/A

>  <Target> (698)
Autophagy,ULK

>  <Form> (698)
dihydrochloride

>  <CAS> (698)
2088939-99-3

>  <URL> (698)
http://selleckchem.com/products/lyn-1604.html

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C24H25FN6O2

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GNF-6231

>  <Synonyms> (699)
N/A

>  <Target> (699)
PORCN

>  <Form> (699)
free base

>  <CAS> (699)
1243245-18-2

>  <URL> (699)
http://selleckchem.com/products/gnf-6231.html

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>  <Formula> (700)
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>  <MolWeight> (700)
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>  <Cat> (700)
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>  <Name> (700)
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>  <Synonyms> (700)
N/A

>  <Target> (700)
IL Receptor,IRAK,TLR

>  <Form> (700)
free base

>  <CAS> (700)
1801343-74-7

>  <URL> (700)
https://www.selleckchem.com/products/irak4-in-2.html

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>  <Mol_ID> (701)
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>  <Formula> (701)
C23H26N2O2S

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>  <Cat> (701)
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>  <Name> (701)
iCRT3

>  <Synonyms> (701)
N/A

>  <Target> (701)
Wnt/beta-catenin

>  <Form> (701)
free base

>  <CAS> (701)
901751-47-1

>  <URL> (701)
http://selleckchem.com/products/icrt3.html

$$$$
C188-9.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (702)
3451

>  <Formula> (702)
C27H21NO5S

>  <MolWeight> (702)
471.52434

>  <Cat> (702)
S8605

>  <Name> (702)
C188-9

>  <Synonyms> (702)
TTI 101

>  <Target> (702)
STAT

>  <Form> (702)
free base

>  <CAS> (702)
432001-19-9

>  <URL> (702)
http://selleckchem.com/products/c188-9.html

$$$$
OSS_128167.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (703)
3455

>  <Formula> (703)
C19H14N2O6

>  <MolWeight> (703)
366.32426

>  <Cat> (703)
S8627

>  <Name> (703)
OSS_128167

>  <Synonyms> (703)
SIRT6-IN-1

>  <Target> (703)
HBV,Sirtuin

>  <Form> (703)
free base

>  <CAS> (703)
887686-02-4

>  <URL> (703)
http://selleckchem.com/products/oss-128167.html

$$$$
S3681.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (704)
3460

>  <Formula> (704)
C31H52O3

>  <MolWeight> (704)
472.74278

>  <Cat> (704)
S3681

>  <Name> (704)
Vitamin E Acetate

>  <Synonyms> (704)
Tocopherol acetate

>  <Target> (704)
Vitamin

>  <Form> (704)
free base

>  <CAS> (704)
58-95-7

>  <URL> (704)
http://selleckchem.com/products/vitamin-e-acetate.html

$$$$
S4811 VitaMin U.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (705)
3462

>  <Formula> (705)
C6H14ClNO2S

>  <MolWeight> (705)
199.69886

>  <Cat> (705)
S4811

>  <Name> (705)
VitaMin U

>  <Synonyms> (705)
Methylmethioninesulfonium Chloride, Cabagin-U, Smethylmethionine

>  <Target> (705)
Vitamin

>  <Form> (705)
chloride

>  <CAS> (705)
3493-12-7

>  <URL> (705)
http://selleckchem.com/products/vitamin-u.html

$$$$
Takinib.cdx
csChFnd80/08022310232D

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    6.6792    6.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    6.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    4.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    4.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    6.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    7.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    7.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    3.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    2.4111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    7.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2792    3.6235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 23  2  0  0  0  0
 18 24  2  0  0  0  0
M  END
>  <Mol_ID> (706)
3474

>  <Formula> (706)
C18H18N4O2

>  <MolWeight> (706)
322.36112

>  <Cat> (706)
S8663

>  <Name> (706)
Takinib (EDHS-206)

>  <Synonyms> (706)
EDHS-206

>  <Target> (706)
Apoptosis related,IRAK,TAK1

>  <Form> (706)
free base

>  <CAS> (706)
1111556-37-6

>  <URL> (706)
http://selleckchem.com/products/takinib.html

$$$$
PF-06651600.cdx
csChFnd80/08022310232D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    7.0000    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
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (707)
3506

>  <Formula> (707)
C15H19N5O

>  <MolWeight> (707)
285.34426

>  <Cat> (707)
S8538

>  <Name> (707)
Ritlecitinib (PF-06651600)

>  <Synonyms> (707)
N/A

>  <Target> (707)
JAK

>  <Form> (707)
free base

>  <CAS> (707)
1792180-81-4

>  <URL> (707)
http://selleckchem.com/products/pf-06651600.html

$$$$
S5122 Abietic Acid.cdx
csChFnd80/08022310232D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4284    4.5023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.7515    1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8532    4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1402    0.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  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
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  5 22  1  6  0  0  0
  1 23  1  6  0  0  0
  2 24  1  1  0  0  0
M  END
>  <Mol_ID> (708)
3513

>  <Formula> (708)
C20H30O2

>  <MolWeight> (708)
302.451

>  <Cat> (708)
S5122

>  <Name> (708)
Abietic Acid

>  <Synonyms> (708)
Sylvic acid, Abietate, L-Abietic acid, Rosin Acid

>  <Target> (708)
Lipoxygenase

>  <Form> (708)
free base

>  <CAS> (708)
514-10-3

>  <URL> (708)
http://selleckchem.com/products/abietic-acid.html

$$$$
S4930 Cetilistat.cdx
csChFnd80/08022310232D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0564    2.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564    3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    4.2081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    4.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    3.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4836    3.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6946    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1199    4.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5448    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9078    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    5.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3325    3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  5  4  2  0  0  0  0
 10  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  7  2  0  0  0  0
  9 12  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  1  0  0  0  0
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 15 13  1  0  0  0  0
 26 15  1  0  0  0  0
 16 17  1  0  0  0  0
 29 16  1  0  0  0  0
 17 27  1  0  0  0  0
 18 26  1  0  0  0  0
 28 18  1  0  0  0  0
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 24 25  1  0  0  0  0
 27 24  1  0  0  0  0
M  END
>  <Mol_ID> (709)
3527

>  <Formula> (709)
C25H39NO3

>  <MolWeight> (709)
401.58206

>  <Cat> (709)
S4930

>  <Name> (709)
Cetilistat

>  <Synonyms> (709)
ATL962

>  <Target> (709)
Lipase

>  <Form> (709)
free base

>  <CAS> (709)
282526-98-1

>  <URL> (709)
http://selleckchem.com/products/cetilistat.html

$$$$
2-D08.cdx
csChFnd80/08022310232D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (710)
3531

>  <Formula> (710)
C15H10O5

>  <MolWeight> (710)
270.2369

>  <Cat> (710)
S8696

>  <Name> (710)
2-D08

>  <Synonyms> (710)
2',3',4'-trihydroxy flavone

>  <Target> (710)
SUMO

>  <Form> (710)
free base

>  <CAS> (710)
144707-18-6

>  <URL> (710)
http://selleckchem.com/products/2-d08.html

$$$$
SR-18292.cdx
csChFnd80/08022310232D

 27 29  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (711)
3561

>  <Formula> (711)
C23H30N2O2

>  <MolWeight> (711)
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>  <Cat> (711)
S8528

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SR-18292

>  <Synonyms> (711)
N/A

>  <Target> (711)
PGC-1¦Á

>  <Form> (711)
free base

>  <CAS> (711)
2095432-55-4

>  <URL> (711)
http://selleckchem.com/products/sr-18292.html

$$$$
IWP-O1.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (712)
3562

>  <Formula> (712)
C26H20N6O

>  <MolWeight> (712)
432.4766

>  <Cat> (712)
S8645

>  <Name> (712)
IWP-O1

>  <Synonyms> (712)
N/A

>  <Target> (712)
PORCN

>  <Form> (712)
free base

>  <CAS> (712)
2074607-48-8

>  <URL> (712)
http://selleckchem.com/products/iwp-O1.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (713)
3571

>  <Formula> (713)
C21H17ClF4N4O4

>  <MolWeight> (713)
500.8306928

>  <Cat> (713)
S5077

>  <Name> (713)
Regorafenib (BAY-734506) Monohydrate

>  <Synonyms> (713)
Fluoro-sorafenib, Resihance, Stivarga, regorafaenib monohydrate

>  <Target> (713)
c-Kit,c-RET,PDGFR,Raf,VEGFR

>  <Form> (713)
monohydrate

>  <CAS> (713)
1019206-88-2

>  <URL> (713)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
S5079 Sitagliptin.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (714)
3572

>  <Formula> (714)
C16H15F6N5O

>  <MolWeight> (714)
407.3136192

>  <Cat> (714)
S5079

>  <Name> (714)
Sitagliptin

>  <Synonyms> (714)
MK-0431

>  <Target> (714)
DPP

>  <Form> (714)
free base

>  <CAS> (714)
486460-32-6

>  <URL> (714)
http://selleckchem.com/products/sitagliptin.html

$$$$
S5220 D-Pantethine.cdx
csChFnd80/08022310232D

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16816-67-4

>  <URL> (715)
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IRE1

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1589527-65-0

>  <URL> (716)
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free base

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1639417-53-0

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http://selleckchem.com/products/tenalisib-rp6530.html

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 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (719)
3618

>  <Formula> (719)
C28H29F3N4O4

>  <MolWeight> (719)
542.5494696

>  <Cat> (719)
S8690

>  <Name> (719)
RAF709

>  <Synonyms> (719)
N/A

>  <Target> (719)
Raf

>  <Form> (719)
free base

>  <CAS> (719)
1628838-42-5

>  <URL> (719)
http://selleckchem.com/products/raf709.html

$$$$
S5082VitaminK2.cdx
csChFnd80/08022310232D

 33 34  0  0  0  0  0  0  0  0999 V2000
    3.6372    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  0  0  0  0
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  8  9  2  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
  1 11  2  0  0  0  0
  4 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  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
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
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 23 30  1  0  0  0  0
 19 31  1  0  0  0  0
 15 32  1  0  0  0  0
  3 13  1  0  0  0  0
  2 33  1  0  0  0  0
M  END
>  <Mol_ID> (720)
3622

>  <Formula> (720)
C31H40O2

>  <MolWeight> (720)
444.6481

>  <Cat> (720)
S5082

>  <Name> (720)
Vitamin K2

>  <Synonyms> (720)
Menaquinone

>  <Target> (720)
Vitamin

>  <Form> (720)
free base

>  <CAS> (720)
863-61-6

>  <URL> (720)
http://selleckchem.com/products/vitamin-k2.html

$$$$
Cu-CPT22.cdx
csChFnd80/08022310232D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8355    7.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9399    7.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9017    6.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2981    5.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9453    4.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8593    0.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2402    1.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5113    0.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  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
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
  6 15  1  0  0  0  0
  5 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (721)
3633

>  <Formula> (721)
C19H22O7

>  <MolWeight> (721)
362.37378

>  <Cat> (721)
S8677

>  <Name> (721)
Cu-CPT22

>  <Synonyms> (721)
N/A

>  <Target> (721)
TLR

>  <Form> (721)
free base

>  <CAS> (721)
1416324-85-0

>  <URL> (721)
http://selleckchem.com/products/cu-cpt22.html

$$$$
S5273 Canrenone.cdx
csChFnd80/08022310232D

 28 32  0  0  0  0  0  0  0  0999 V2000
    8.4670    4.5554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1590    4.2459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3253    3.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7163    5.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9789    4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4299    2.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  6  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
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  6  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  1  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  6  0  0  0
 16 18  2  0  0  0  0
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 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
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 20 23  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (722)
3653

>  <Formula> (722)
C22H28O3

>  <MolWeight> (722)
340.45592

>  <Cat> (722)
S5273

>  <Name> (722)
Canrenone

>  <Synonyms> (722)
Aldadiene, SC-9376, RP-11614, 6,7-Dehydro-7¦Á-desthioacetylspironolactone

>  <Target> (722)
Mineralocorticoid Receptor

>  <Form> (722)
free base

>  <CAS> (722)
976-71-6

>  <URL> (722)
http://selleckchem.com/products/canrenone.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/08022310232D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.3849    5.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    5.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662    4.0557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5592    6.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7023    7.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    5.1345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    3.6269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8047    2.9478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3717    7.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (723)
3657

>  <Formula> (723)
C10H16N5O8P

>  <MolWeight> (723)
365.236501

>  <Cat> (723)
S5284

>  <Name> (723)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (723)
5'-Adenylic acid, 5'-AMP

>  <Target> (723)
AMPK

>  <Form> (723)
hydrate

>  <CAS> (723)
18422-05-4

>  <URL> (723)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5474 Dibenzoyl Thiamine.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (724)
3668

>  <Formula> (724)
C26H26N4O4S

>  <MolWeight> (724)
490.57404

>  <Cat> (724)
S5474

>  <Name> (724)
Dibenzoyl Thiamine

>  <Synonyms> (724)
Bentiamine, O,S-Dibenzoylthiamine

>  <Target> (724)
Vitamin

>  <Form> (724)
free base

>  <CAS> (724)
299-88-7

>  <URL> (724)
http://selleckchem.com/products/dibenzoyl-thiamine.html

$$$$
S5313 SC66.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (725)
3678

>  <Formula> (725)
C18H16N2O

>  <MolWeight> (725)
276.33244

>  <Cat> (725)
S5313

>  <Name> (725)
SC66

>  <Synonyms> (725)
N/A

>  <Target> (725)
Akt

>  <Form> (725)
free base

>  <CAS> (725)
871361-88-5

>  <URL> (725)
http://selleckchem.com/products/sc66.html

$$$$
GSK'963.cdx
csChFnd80/08022310232D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (726)
3734

>  <Formula> (726)
C14H18N2O

>  <MolWeight> (726)
230.30552

>  <Cat> (726)
S8642

>  <Name> (726)
GSK'963

>  <Synonyms> (726)
N/A

>  <Target> (726)
RIP kinase

>  <Form> (726)
free base

>  <CAS> (726)
2049868-46-2

>  <URL> (726)
http://selleckchem.com/products/gsk963.html

$$$$
Anlotinib (AL3818).cdx
csChFnd80/08022310232D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (727)
3737

>  <Formula> (727)
C23H24Cl2FN3O3

>  <MolWeight> (727)
480.3593632

>  <Cat> (727)
S8726

>  <Name> (727)
Anlotinib (AL3818) dihydrochloride

>  <Synonyms> (727)
N/A

>  <Target> (727)
VEGFR

>  <Form> (727)
dihydrochloride

>  <CAS> (727)
1360460-82-7

>  <URL> (727)
http://selleckchem.com/products/anlotinib-al3818.html

$$$$
S3792 Guggulsterone E&Z.cdx
csChFnd80/08022310232D

 26 29  0  0  0  0  0  0  0  0999 V2000
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    6.0622    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  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
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  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> (728)
3743

>  <Formula> (728)
C21H28O2

>  <MolWeight> (728)
312.44582

>  <Cat> (728)
S3792

>  <Name> (728)
Guggulsterone E&Z

>  <Synonyms> (728)
N/A

>  <Target> (728)
FXR

>  <Form> (728)
free base

>  <CAS> (728)
95975-55-6

>  <URL> (728)
http://selleckchem.com/products/guggulsterone.html

$$$$
S5069 Dabrafenib Mesylate.cdx
csChFnd80/08022310232D

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 18 13  1  0  0  0  0
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 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (729)
3756

>  <Formula> (729)
C24H24F3N5O5S3

>  <MolWeight> (729)
615.6680696

>  <Cat> (729)
S5069

>  <Name> (729)
Dabrafenib Mesylate

>  <Synonyms> (729)
GSK2118436 Mesylate

>  <Target> (729)
Raf

>  <Form> (729)
mesylate

>  <CAS> (729)
1195768-06-9

>  <URL> (729)
http://selleckchem.com/products/dabrafenib-mesylate.html

$$$$
S5137 O-Phospho-L-serine.cdx
csChFnd80/08022310232D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (730)
3758

>  <Formula> (730)
C3H8NO6P

>  <MolWeight> (730)
185.072481

>  <Cat> (730)
S5137

>  <Name> (730)
O-Phospho-L-serine

>  <Synonyms> (730)
Dexfosfoserine

>  <Target> (730)
GluR

>  <Form> (730)
free base

>  <CAS> (730)
407-41-0

>  <URL> (730)
http://selleckchem.com/products/o-phospho-l-serine.html

$$$$
S5329 FAAH-IN-2.cdx
csChFnd80/08022310232D

 22 24  0  0  0  0  0  0  0  0999 V2000
    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    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    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
    7.0000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  1 10  1  0  0  0  0
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 17 18  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (731)
3764

>  <Formula> (731)
C15H11ClFN3O2

>  <MolWeight> (731)
319.7181432

>  <Cat> (731)
S5329

>  <Name> (731)
FAAH-IN-2

>  <Synonyms> (731)
N/A

>  <Target> (731)
FAAH

>  <Form> (731)
free base

>  <CAS> (731)
184475-71-6

>  <URL> (731)
http://selleckchem.com/products/faah-in-2.html

$$$$
S5234 Nintedanib Ethanesulfonate Salt.cdx
csChFnd80/08022310232D

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   18.6947   11.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4689    4.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6813    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2565    4.0011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9565    2.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5565    5.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0440    3.3011    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 10  1  0  0  0  0
  2 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 15  1  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
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 31 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 39  1  0  0  0  0
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  0  0  0  0
  3 14  2  0  0  0  0
 12 40  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (732)
3772

>  <Formula> (732)
C33H39N5O7S

>  <MolWeight> (732)
649.75706

>  <Cat> (732)
S5234

>  <Name> (732)
Nintedanib Ethanesulfonate Salt

>  <Synonyms> (732)
Intedanib, BIBF 1120

>  <Target> (732)
FGFR,PDGFR,VEGFR

>  <Form> (732)
ethanesulfonate

>  <CAS> (732)
656247-18-6

>  <URL> (732)
http://selleckchem.com/products/nintedanib-ethanesulfonate-salt.html

$$$$
S5242 Cediranib Maleate.cdx
csChFnd80/08022310232D

 41 44  0  0  0  0  0  0  0  0999 V2000
   10.8290    3.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    3.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    7.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    7.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    7.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1036    7.8882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2500    9.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6194    9.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3194    8.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3826    7.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    9.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    9.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    5.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5544    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7668    2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    3.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    7.1882    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7509    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9633    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7509    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9591    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9633    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1715    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9591    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1673    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 12  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
 15 19  1  0  0  0  0
 14 15  1  0  0  0  0
  8 11  1  0  0  0  0
 20 21  1  0  0  0  0
  7 20  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 23 31  1  0  0  0  0
 26 31  2  0  0  0  0
 24 32  1  0  0  0  0
 27 33  1  0  0  0  0
 22 28  1  0  0  0  0
  4 22  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 35 39  1  0  0  0  0
 37 40  2  0  0  0  0
 37 41  1  0  0  0  0
M  END
>  <Mol_ID> (733)
3774

>  <Formula> (733)
C29H31FN4O7

>  <MolWeight> (733)
566.5774432

>  <Cat> (733)
S5242

>  <Name> (733)
Cediranib Maleate

>  <Synonyms> (733)
AZD-2171 maleate

>  <Target> (733)
VEGFR

>  <Form> (733)
maleate

>  <CAS> (733)
857036-77-2

>  <URL> (733)
http://selleckchem.com/products/cediranib-maleate.html

$$$$
S5380 7-Hydroxyflavone.cdx
csChFnd80/08022310232D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 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
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
    8.4870    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
    9.6995    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
  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
  2 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (734)
3795

>  <Formula> (734)
C15H10O3

>  <MolWeight> (734)
238.2381

>  <Cat> (734)
S5380

>  <Name> (734)
7-Hydroxyflavone

>  <Synonyms> (734)
N/A

>  <Target> (734)
P450 (e.g. CYP17)

>  <Form> (734)
free base

>  <CAS> (734)
6665-86-7

>  <URL> (734)
http://selleckchem.com/products/7-hydroxyflavone.html

$$$$
S5430 Metoprolol.cdx
csChFnd80/08022310232D

 19 19  0  0  0  0  0  0  0  0999 V2000
    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 O   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
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    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
  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 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
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
  5 19  1  0  0  0  0
M  END
>  <Mol_ID> (735)
3812

>  <Formula> (735)
C15H25NO3

>  <MolWeight> (735)
267.3639

>  <Cat> (735)
S5430

>  <Name> (735)
Metoprolol

>  <Synonyms> (735)
N/A

>  <Target> (735)
Adrenergic Receptor

>  <Form> (735)
free base

>  <CAS> (735)
51384-51-1

>  <URL> (735)
http://selleckchem.com/products/metoprolol.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/08022310232D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2618    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4674    0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689    4.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1572    4.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7210    3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9417    3.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3787    5.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9821    5.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8884    0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2093    6.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2 19  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  2  0  0  0  0
  8 10  1  0  0  0  0
 11  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (736)
3838

>  <Formula> (736)
C20H16O5

>  <MolWeight> (736)
336.33804

>  <Cat> (736)
S5464

>  <Name> (736)
Psoralidin

>  <Synonyms> (736)
N/A

>  <Target> (736)
Estrogen/progestogen Receptor

>  <Form> (736)
free base

>  <CAS> (736)
18642-23-4

>  <URL> (736)
http://selleckchem.com/products/psoralidin.html

$$$$
S5465 Morroniside.cdx
csChFnd80/08022310232D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  2  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
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    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
    8.4870    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  1  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
    2.4249   10.5000    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
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    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 29  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 30  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
 14  7  1  1  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  1  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  6  0  0  0
 21 24  1  0  0  0  0
 21 25  1  1  0  0  0
 22 26  1  1  0  0  0
 22 24  1  0  0  0  0
 24 27  1  6  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (737)
3839

>  <Formula> (737)
C17H26O11

>  <MolWeight> (737)
406.38174

>  <Cat> (737)
S5465

>  <Name> (737)
Morroniside

>  <Synonyms> (737)
N/A

>  <Target> (737)
MMP,Pyroptosis

>  <Form> (737)
free base

>  <CAS> (737)
25406-64-8

>  <URL> (737)
http://selleckchem.com/products/morroniside.html

$$$$
S5468 KaeMpferol-3-O-glucorhaMnoside.cdx
csChFnd80/08022310232D

 42 46  0  0  0  0  0  0  0  0999 V2000
    1.2084    7.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    5.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492    7.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    8.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    5.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710    6.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    7.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    8.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    4.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    8.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    7.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7140    8.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7129    9.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961   10.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    9.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9213   10.5191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    5.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    4.2038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0709    3.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712    2.1042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2740    1.3979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4951    2.0992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4968    3.4992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7052    4.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    0.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628    1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7034    1.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9143    3.4988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9117    2.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1233    1.3953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3426    2.0974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3435    3.4974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1249    4.2012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5510    1.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1233    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    5.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5519    4.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628    0.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  3 19  1  0  0  0  0
  1 20  1  0  0  0  0
  8 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  6  0  0  0
 25 29  1  6  0  0  0
 24 30  1  1  0  0  0
 26 31  1  1  0  0  0
 32 28  1  1  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
 35 38  1  1  0  0  0
 34 39  1  6  0  0  0
 37 40  1  6  0  0  0
 36 41  1  6  0  0  0
 30 42  1  0  0  0  0
M  END
>  <Mol_ID> (738)
3841

>  <Formula> (738)
C27H30O15

>  <MolWeight> (738)
594.5181

>  <Cat> (738)
S5468

>  <Name> (738)
Kaempferol-3-O-glucorhamnoside

>  <Synonyms> (738)
Kaempferol 3-neohesperidoside

>  <Target> (738)
Others

>  <Form> (738)
salt

>  <CAS> (738)
40437-72-7

>  <URL> (738)
http://selleckchem.com/products/kaempferol-3-o-glucorhamnoside.html

$$$$
S5486 Fluorometholone.cdx
csChFnd80/08022310232D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6512    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8681    4.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2951    5.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6512    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6108    6.0499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2951    4.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8681    5.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4270    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    6.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    1.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3987    4.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6108    3.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    3.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0328    7.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    2.8068    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953    8.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9614    6.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    4.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2951    7.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    6.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3836    7.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2951    2.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    4.9102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  9  1  1  0  0  0  0
  1 23  1  1  0  0  0
  5  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 19  1  6  0  0  0
  3 10  1  0  0  0  0
  6  3  1  0  0  0  0
  3 24  1  1  0  0  0
  7  3  1  0  0  0  0
 12  4  2  0  0  0  0
 13  4  1  0  0  0  0
  7  5  1  0  0  0  0
  5 29  1  1  0  0  0
  5 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  6  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
  7 28  1  6  0  0  0
 10  8  1  0  0  0  0
  8 25  1  1  0  0  0
 16  9  2  0  0  0  0
 11 13  1  0  0  0  0
 18 12  1  0  0  0  0
 13 26  1  6  0  0  0
 14 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20 17  2  0  0  0  0
 27 17  1  0  0  0  0
 21 18  2  0  0  0  0
M  END
>  <Mol_ID> (739)
3848

>  <Formula> (739)
C22H29FO4

>  <MolWeight> (739)
376.4616632

>  <Cat> (739)
S5486

>  <Name> (739)
Fluorometholone

>  <Synonyms> (739)
Oxylone

>  <Target> (739)
Glucocorticoid Receptor

>  <Form> (739)
free base

>  <CAS> (739)
426-13-1

>  <URL> (739)
http://selleckchem.com/products/fluorometholone.html

$$$$
S5529 Galangin.cdx
csChFnd80/08022310232D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6432    4.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8547    2.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    2.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    6.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    6.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    4.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2658    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    0.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    2.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6858    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7180    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (740)
3864

>  <Formula> (740)
C15H10O5

>  <MolWeight> (740)
270.2369

>  <Cat> (740)
S5529

>  <Name> (740)
Galangin

>  <Synonyms> (740)
3,5,7-trihydroxyflavone; Norizalpinin

>  <Target> (740)
P450 (e.g. CYP17)

>  <Form> (740)
free base

>  <CAS> (740)
548-83-4

>  <URL> (740)
http://selleckchem.com/products/galangin.html

$$$$
S5566 Dapagliflozin propanediol monohydrate.cdx
csChFnd80/08022310232D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.4269    4.8810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4293    3.4859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6281    2.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8468    3.4845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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>  <MolWeight> (741)
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>  <Cat> (741)
S5566

>  <Name> (741)
Dapagliflozin propanediol monohydrate

>  <Synonyms> (741)
N/A

>  <Target> (741)
SGLT

>  <Form> (741)
monohydrate

>  <CAS> (741)
960404-48-2

>  <URL> (741)
http://selleckchem.com/products/dapagliflozin-propanediol-monohydrate.html

$$$$
UM-164.cdx
csChFnd80/08022310232D

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3915

>  <Formula> (742)
C30H31F3N8O3S

>  <MolWeight> (742)
640.6791496

>  <Cat> (742)
S8706

>  <Name> (742)
UM-164

>  <Synonyms> (742)
N/A

>  <Target> (742)
p38 MAPK,Src

>  <Form> (742)
free base

>  <CAS> (742)
903564-48-7

>  <URL> (742)
http://selleckchem.com/products/um-164.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (743)
3917

>  <Formula> (743)
C20H18O6

>  <MolWeight> (743)
354.35332

>  <Cat> (743)
S3934

>  <Name> (743)
Acetyl Resveratrol

>  <Synonyms> (743)
N/A

>  <Target> (743)
Others

>  <Form> (743)
free base

>  <CAS> (743)
42206-94-0

>  <URL> (743)
https://www.selleckchem.com/products/acetyl-resveratrol.html

$$$$
S5240 lenvatinib Mesylate.cdx
csChFnd80/08022310232D

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 25 26  2  0  0  0  0
 14 26  1  0  0  0  0
 12 27  1  0  0  0  0
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 27 28  2  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 16 35  1  0  0  0  0
M  END
>  <Mol_ID> (744)
3928

>  <Formula> (744)
C22H23ClN4O7S

>  <MolWeight> (744)
522.95862

>  <Cat> (744)
S5240

>  <Name> (744)
Lenvatinib (E7080) Mesylate

>  <Synonyms> (744)
E7080 mesylate

>  <Target> (744)
c-Kit,c-RET,FGFR,PDGFR,VEGFR

>  <Form> (744)
Mesylate

>  <CAS> (744)
857890-39-2

>  <URL> (744)
http://selleckchem.com/products/lenvatinib-mesylate.html

$$$$
S5360 Diflorasone.cdx
csChFnd80/08022310232D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.1213    3.5071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8527    4.2274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2178    4.1821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (745)
3940

>  <Formula> (745)
C22H28F2O5

>  <MolWeight> (745)
410.4515264

>  <Cat> (745)
S5360

>  <Name> (745)
Diflorasone

>  <Synonyms> (745)
N/A

>  <Target> (745)
Immunology & Inflammation related

>  <Form> (745)
free base

>  <CAS> (745)
2557-49-5

>  <URL> (745)
https://www.selleckchem.com/products/diflorasone.html

$$$$
S5373 Pseudolaric Acid B.cdx
csChFnd80/08022310232D

 32 34  0  0  0  0  0  0  0  0999 V2000
    7.1943    7.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1943    8.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3730    6.4101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2523    6.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943    5.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4519    8.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8680    9.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6045    7.0731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8047    7.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    6.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2523    9.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6890    7.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9944    3.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3155    7.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    8.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4045    2.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3096    1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7678    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
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  2  7  1  6  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
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  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
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  6 14  2  0  0  0  0
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  9 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
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 15 18  2  0  0  0  0
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 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (746)
3943

>  <Formula> (746)
C23H28O8

>  <MolWeight> (746)
432.46362

>  <Cat> (746)
S5373

>  <Name> (746)
Pseudolaric Acid B

>  <Synonyms> (746)
N/A

>  <Target> (746)
Fungal

>  <CAS> (746)
82508-31-4

>  <URL> (746)
https://www.selleckchem.com/products/pseudolaric-acid-b.html

$$$$
S5413 Ertugliflozin.cdx
csChFnd80/08022310232D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.2455    2.8361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8009    4.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    4.1700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3795    2.8963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8535    1.5365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2702    1.4208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8704    0.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5242    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7369    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7349    0.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5287    0.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3216    0.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9474    0.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1569    0.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3708    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    5.3382    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
  6  7  1  6  0  0  0
  4  8  1  6  0  0  0
  5  9  1  1  0  0  0
  3 10  1  1  0  0  0
 10 11  1  0  0  0  0
  1 12  1  6  0  0  0
  1 13  1  1  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
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 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  3 30  1  6  0  0  0
 12 30  1  0  0  0  0
M  END
>  <Mol_ID> (747)
3950

>  <Formula> (747)
C22H25ClO7

>  <MolWeight> (747)
436.8827

>  <Cat> (747)
S5413

>  <Name> (747)
Ertugliflozin

>  <Synonyms> (747)
MK-8835, PF-04971729

>  <Target> (747)
SGLT

>  <Form> (747)
free base

>  <CAS> (747)
1210344-57-2

>  <URL> (747)
https://www.selleckchem.com/products/ertugliflozin.html

$$$$
S5466 Saikosaponin A.cdx
csChFnd80/08022310232D

 60 67  0  0  0  0  0  0  0  0999 V2000
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    1.2269    4.1853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6735    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1053    2.7703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9768    4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1369    2.1061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.6498    6.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.9371    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1143    4.7334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9800    6.7744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (748)
3955

>  <Formula> (748)
C42H68O13

>  <MolWeight> (748)
780.98152

>  <Cat> (748)
S5466

>  <Name> (748)
Saikosaponin A

>  <Synonyms> (748)
N/A

>  <Target> (748)
Immunology & Inflammation related

>  <Form> (748)
free base

>  <CAS> (748)
20736-09-8

>  <URL> (748)
https://www.selleckchem.com/products/saikosaponin-a.html

$$$$
S5501 Hydrocortisone acetate.cdx
csChFnd80/08022310232D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (749)
3967

>  <Formula> (749)
C23H32O6

>  <MolWeight> (749)
404.49658

>  <Cat> (749)
S5501

>  <Name> (749)
Hydrocortisone acetate

>  <Synonyms> (749)
Cortisol 21-acetate

>  <Target> (749)
Immunology & Inflammation related

>  <Form> (749)
free base

>  <CAS> (749)
50-03-3

>  <URL> (749)
https://www.selleckchem.com/products/hydrocortisone-acetate.html

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/08022310232D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6481    3.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0729    3.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2201    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0077    1.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4888    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  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 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (750)
3985

>  <Formula> (750)
C9H10O5

>  <MolWeight> (750)
198.1727

>  <Cat> (750)
S5550

>  <Name> (750)
Ethyl gallate

>  <Synonyms> (750)
Phyllemblin, gallic acid ethyl ester

>  <Target> (750)
Bcl-2,Caspase

>  <CAS> (750)
831-61-8

>  <URL> (750)
https://www.selleckchem.com/products/ethyl-gallate.html

$$$$
Apremilast (CC-10004).cdx
csChFnd80/08022310232D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2040    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  5  1  0  0  0  0
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 17 22  2  0  0  0  0
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 26 17  1  0  0  0  0
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 27 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 32  2  0  0  0  0
M  END
>  <Mol_ID> (751)
3999

>  <Formula> (751)
C22H24N2O7S

>  <MolWeight> (751)
460.50016

>  <Cat> (751)
S8034

>  <Name> (751)
Apremilast (CC-10004)

>  <Synonyms> (751)
CC-10004

>  <Target> (751)
PDE,TNF-alpha

>  <Form> (751)
free base

>  <CAS> (751)
608141-41-9

>  <URL> (751)
http://selleckchem.com/products/apremilast-cc-10004.html

$$$$
S9366 5'-Adenylic acid.cdx
csChFnd80/08022310232D

 23 25  0  0  0  0  0  0  0  0999 V2000
    8.8569    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3936    3.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    2.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6636    2.9057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982    4.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1018    6.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    6.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    5.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    4.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2488    2.3174    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.8885    3.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8960    1.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6017    2.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6092    0.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  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  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  6  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  1  0  0  0  0
 13 14  1  0  0  0  0
 13 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
 12 18  2  0  0  0  0
  9 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
>  <Mol_ID> (752)
4018

>  <Formula> (752)
C10H14N5O7P

>  <MolWeight> (752)
347.221221

>  <Cat> (752)
S9366

>  <Name> (752)
5'-Adenylic acid

>  <Synonyms> (752)
AMP, Adenosine monophosphate

>  <Target> (752)
Others

>  <Form> (752)
free base

>  <CAS> (752)
61-19-8

>  <URL> (752)
https://www.selleckchem.com/products/5-adenylic-acid.html

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/08022310232D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4329    2.0759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6508    2.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2146    2.7692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6508    4.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2146    4.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8656    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (753)
4024

>  <Formula> (753)
C15H24N2O2

>  <MolWeight> (753)
264.36326

>  <Cat> (753)
S9384

>  <Name> (753)
Sophocarpine Monohydrate

>  <Target> (753)
Immunology & Inflammation related

>  <Form> (753)
free base

>  <CAS> (753)
145572-44-7

>  <URL> (753)
https://www.selleckchem.com/products/sophocarpine-monohydrate.html

$$$$
S9404 Pristimerin.cdx
csChFnd80/08022310232D

 35 39  0  0  0  0  0  0  0  0999 V2000
    7.3258    4.1946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3258    5.6209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1048    3.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5100    3.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3258    2.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5100    6.2997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1048    6.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3258    7.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944    4.1946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1048    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7204    4.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7204    5.6209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8944    5.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9254    6.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6834    8.3732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4262    4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    7.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8673    9.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7471   10.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210    4.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5904   10.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5100    4.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    4.9209    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
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  1  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  6  0  0  0
 18 23  1  1  0  0  0
 18 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 30  2  0  0  0  0
 25 28  1  0  0  0  0
 26 31  1  0  0  0  0
 28 32  1  0  0  0  0
  9 34  1  1  0  0  0
 12 35  1  1  0  0  0
M  END
>  <Mol_ID> (754)
4037

>  <Formula> (754)
C30H40O4

>  <MolWeight> (754)
464.6362

>  <Cat> (754)
S9404

>  <Name> (754)
Pristimerin

>  <Target> (754)
Lipase

>  <Form> (754)
free base

>  <CAS> (754)
1258-84-0

>  <URL> (754)
https://www.selleckchem.com/products/pristimerin.html

$$$$
S9440 Naringenin chalcone.cdx
csChFnd80/08022310232D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8498    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  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
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
  1  5  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
 17 20  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (755)
4069

>  <Formula> (755)
C15H12O5

>  <MolWeight> (755)
272.25278

>  <Cat> (755)
S9440

>  <Name> (755)
Naringenin chalcone

>  <Synonyms> (755)
Chalconaringenin, Isosalipurpol, trans-2'4'6'4-tetrahydroxychalcone

>  <Target> (755)
Immunology & Inflammation related

>  <Form> (755)
free base

>  <CAS> (755)
73692-50-9

>  <URL> (755)
https://www.selleckchem.com/products/naringenin-chalcone.html

$$$$

csChFnd80/08022310232D

 32 32  0  0  0  0  0  0  0  0999 V2000
    2.4483    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    2.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607    2.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240    3.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328    3.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    4.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7533    2.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.0073    2.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7873    0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0073    4.2985    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
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  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  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
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 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
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (756)
4090

>  <Formula> (756)
C30H40O

>  <MolWeight> (756)
416.638

>  <Cat> (756)
S5846

>  <Name> (756)
Apocarotenal

>  <Synonyms> (756)
N/A

>  <Target> (756)
Vitamin

>  <Form> (756)
Free Base

>  <CAS> (756)
1107-26-2

>  <URL> (756)
http://www.selleckchem.com/products/apocarotenal.html

$$$$

csChFnd80/08022310232D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4110    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    3.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3950    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    3.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    1.4027    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    4.1781    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    4.1949    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    5.5854    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (757)
4107

>  <Formula> (757)
C6H6Br6

>  <MolWeight> (757)
557.53584

>  <Cat> (757)
S5902

>  <Name> (757)
1,2,3,4,5,6-Hexabromocyclohexane

>  <Synonyms> (757)
NSC7908

>  <Target> (757)
JAK

>  <Form> (757)
Free Base

>  <CAS> (757)
1837-91-8

>  <URL> (757)
http://www.selleckchem.com/products/hexabromocyclohexane.html

$$$$

csChFnd80/08022310232D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (758)
4108

>  <Formula> (758)
C16H15N3O3

>  <MolWeight> (758)
297.3086

>  <Cat> (758)
S5903

>  <Name> (758)
JANEX-1

>  <Synonyms> (758)
WHI-P131

>  <Target> (758)
JAK

>  <Form> (758)
Free Base

>  <CAS> (758)
202475-60-3

>  <URL> (758)
http://www.selleckchem.com/products/janex-1.html

$$$$

csChFnd80/08022310232D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 20  1  0  0  0  0
 14 19  1  0  0  0  0
  7 11  1  0  0  0  0
  4  7  1  0  0  0  0
  6 21  1  0  0  0  0
  2 22  1  0  0  0  0
  1 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (759)
4109

>  <Formula> (759)
C16H13Br2N3O3

>  <MolWeight> (759)
455.10072

>  <Cat> (759)
S5904

>  <Name> (759)
WHI-P97

>  <Synonyms> (759)
N/A

>  <Target> (759)
JAK

>  <Form> (759)
Free Base

>  <CAS> (759)
211555-05-4

>  <URL> (759)
http://www.selleckchem.com/products/whi-p97.html

$$$$

csChFnd80/08022310232D

 26 29  0  0  0  0  0  0  0  0999 V2000
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 13  2  1  0  0  0  0
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 12  3  2  0  0  0  0
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 10  5  2  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
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 11  8  2  0  0  0  0
 14  9  1  0  0  0  0
 18  9  2  0  0  0  0
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 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
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 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 22 18  1  0  0  0  0
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M  END
>  <Mol_ID> (760)
4116

>  <Formula> (760)
C21H16N2O2S

>  <MolWeight> (760)
360.42894

>  <Cat> (760)
S5913

>  <Name> (760)
Cambinol

>  <Synonyms> (760)
N/A

>  <Target> (760)
Phospholipase (e.g. PLA)

>  <Form> (760)
Free Base

>  <CAS> (760)
14513-15-6

>  <URL> (760)
http://www.selleckchem.com/products/cambinol.html

$$$$

csChFnd80/08022310232D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 10 11  1  0  0  0  0
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 17 18  2  0  0  0  0
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M  END
>  <Mol_ID> (761)
4117

>  <Formula> (761)
C19H21BrN2O3S

>  <MolWeight> (761)
437.35064

>  <Cat> (761)
S5914

>  <Name> (761)
AK 7

>  <Synonyms> (761)
N/A

>  <Target> (761)
Sirtuin

>  <Form> (761)
Free Base

>  <CAS> (761)
420831-40-9

>  <URL> (761)
http://www.selleckchem.com/products/ak-7.html

$$$$

csChFnd80/08022310232D

 29 33  0  0  0  0  0  0  0  0999 V2000
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 16 21  2  0  0  0  0
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 19 22  1  0  0  0  0
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M  END
>  <Mol_ID> (762)
4120

>  <Formula> (762)
C22H23N5O2

>  <MolWeight> (762)
389.45032

>  <Cat> (762)
S5917

>  <Name> (762)
Solcitinib

>  <Synonyms> (762)
GLPG0778, GSK2586184

>  <Target> (762)
JAK

>  <Form> (762)
Free Base

>  <CAS> (762)
1206163-45-2

>  <URL> (762)
http://www.selleckchem.com/products/solcitinib.html

$$$$

csChFnd80/08022310232D

 30 34  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  1  6  1  0  0  0  0
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  7  8  1  0  0  0  0
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  1 10  2  0  0  0  0
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 12 14  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
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 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (763)
4121

>  <Formula> (763)
C22H15FN4O2S

>  <MolWeight> (763)
418.4435032

>  <Cat> (763)
S5918

>  <Name> (763)
CAY10602

>  <Synonyms> (763)
N/A

>  <Target> (763)
Sirtuin

>  <Form> (763)
Free Base

>  <CAS> (763)
374922-43-7

>  <URL> (763)
http://www.selleckchem.com/products/cay10602.html

$$$$

csChFnd80/08022310232D

 20 21  0  0  0  0  0  0  0  0999 V2000
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 14  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  5  2  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
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 17  9  2  0  0  0  0
 16 10  1  0  0  0  0
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M  END
>  <Mol_ID> (764)
4131

>  <Formula> (764)
C14H18Cl2N2O

>  <MolWeight> (764)
301.21152

>  <Cat> (764)
S5930

>  <Name> (764)
PNU 282987 HCl

>  <Synonyms> (764)
N/A

>  <Target> (764)
AChR

>  <Form> (764)
Free Base

>  <CAS> (764)
123464-89-1

>  <URL> (764)
https://www.selleckchem.com/products/pnu-282987-hcl.html

$$$$

csChFnd80/08022310232D

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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (765)
4140

>  <Formula> (765)
C25H21F3N6O3S

>  <MolWeight> (765)
542.5328496

>  <Cat> (765)
S7965

>  <Name> (765)
PLX8394

>  <Synonyms> (765)
N/A

>  <Target> (765)
Raf

>  <Form> (765)
Free Base

>  <CAS> (765)
1393466-87-9

>  <URL> (765)
http://www.selleckchem.com/products/plx8394.html

$$$$

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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  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
  3 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 20 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 21  1  0  0  0  0
 12 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 12  1  0  0  0  0
 30 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (766)
4145

>  <Formula> (766)
C23H14ClF3N6O

>  <MolWeight> (766)
482.8450696

>  <Cat> (766)
S8560

>  <Name> (766)
Seletalisib (UCB-5857)

>  <Synonyms> (766)
N/A

>  <Target> (766)
PI3K

>  <Form> (766)
Free Base

>  <CAS> (766)
1362850-20-1

>  <URL> (766)
http://www.selleckchem.com/products/seletalisib-ucb-5857.html

$$$$

csChFnd80/08022310232D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    5.5552    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5988    4.6184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    5.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5201    6.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278    6.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4278    8.0466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0902    4.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569    7.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
 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 11  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
  3 19  1  0  0  0  0
M  END
>  <Mol_ID> (767)
4148

>  <Formula> (767)
C13H12ClN3O2

>  <MolWeight> (767)
277.70628

>  <Cat> (767)
S8641

>  <Name> (767)
Necrostatin 2 racemate (Nec-1s)

>  <Synonyms> (767)
7-Cl-O-Nec1, Necrostatin-1 stable, Necrostatin 1S

>  <Target> (767)
RIP kinase

>  <Form> (767)
racemate

>  <CAS> (767)
852391-15-2

>  <URL> (767)
http://www.selleckchem.com/products/nec-1s-7-cl-o-nec1.html

$$$$

csChFnd80/08022310232D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5480    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3709    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7709    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4709    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8709    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5709    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8709    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5709    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9709    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6709    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6709    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  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
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 12 31  1  0  0  0  0
M  END
>  <Mol_ID> (768)
4149

>  <Formula> (768)
C24H18ClN3O3

>  <MolWeight> (768)
431.87102

>  <Cat> (768)
S8654

>  <Name> (768)
ex229 (compound 991)

>  <Synonyms> (768)
N/A

>  <Target> (768)
AMPK

>  <Form> (768)
Free Base

>  <CAS> (768)
1219739-36-2

>  <URL> (768)
http://www.selleckchem.com/products/ex229-compound-991.html

$$$$

csChFnd80/08022310232D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    0.7000    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
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  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  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
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 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  7  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  8  1  0  0  0  0
 14 25  1  0  0  0  0
 12 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (769)
4159

>  <Formula> (769)
C17H20F3N7O2

>  <MolWeight> (769)
411.3816096

>  <Cat> (769)
S8738

>  <Name> (769)
Bimiralisib (PQR309)

>  <Synonyms> (769)
N/A

>  <Target> (769)
mTOR,PI3K

>  <Form> (769)
Free Base

>  <CAS> (769)
1225037-39-7

>  <URL> (769)
http://www.selleckchem.com/products/pqr309-bimiralisib.html

$$$$

csChFnd80/08022310232D

 36 39  0  0  0  0  0  0  0  0999 V2000
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    9.6995   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 33  1  0  0  0  0
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 33 35  1  0  0  0  0
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M  END
>  <Mol_ID> (770)
4162

>  <Formula> (770)
C25H25F3N4O4

>  <MolWeight> (770)
502.4856096

>  <Cat> (770)
S8745

>  <Name> (770)
Naporafenib (LXH254)

>  <Synonyms> (770)
N/A

>  <Target> (770)
Raf

>  <Form> (770)
Free Base

>  <CAS> (770)
1800398-38-2

>  <URL> (770)
http://www.selleckchem.com/products/lxh254.html

$$$$

csChFnd80/08022310232D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 13  8  1  0  0  0  0
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 17 11  1  0  0  0  0
 14 18  1  0  0  0  0
 19 18  1  6  0  0  0
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 22 23  1  0  0  0  0
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 22 24  1  0  0  0  0
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 28 29  1  0  0  0  0
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M  END
>  <Mol_ID> (771)
4165

>  <Formula> (771)
C21H25F3N6O2

>  <MolWeight> (771)
450.4574096

>  <Cat> (771)
S8752

>  <Name> (771)
leniolisib (CDZ 173)

>  <Synonyms> (771)
N/A

>  <Target> (771)
PI3K

>  <Form> (771)
Free Base

>  <CAS> (771)
1354690-24-6

>  <URL> (771)
http://www.selleckchem.com/products/leniolisib-cdz-173.html

$$$$

csChFnd80/08022310232D

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M  END
>  <Mol_ID> (772)
4170

>  <Formula> (772)
C29H24FN7O

>  <MolWeight> (772)
505.5455632

>  <Cat> (772)
S8761

>  <Name> (772)
Adavivint (SM04690)

>  <Synonyms> (772)
Lorecivivint

>  <Target> (772)
Wnt/beta-catenin

>  <Form> (772)
Free Base

>  <CAS> (772)
1467093-03-3

>  <URL> (772)
http://www.selleckchem.com/products/adavivint.html

$$$$

csChFnd80/08022310232D

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M  END
>  <Mol_ID> (773)
4173

>  <Formula> (773)
C19H15ClN2O4S2

>  <MolWeight> (773)
434.9164

>  <Cat> (773)
S8770

>  <Name> (773)
Lanifibranor (IVA-337)

>  <Synonyms> (773)
N/A

>  <Target> (773)
PPAR

>  <Form> (773)
Free Base

>  <CAS> (773)
927961-18-0

>  <URL> (773)
http://www.selleckchem.com/products/lanifibranor-iva-337.html

$$$$
S9015 Homoharringtonine.cdx
csChFnd80/08022310232D

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  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
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  6  0  0  0
  7 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 26 27  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
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 36 39  1  0  0  0  0
 34 40  1  0  0  0  0
M  END
>  <Mol_ID> (774)
4180

>  <Formula> (774)
C29H39NO9

>  <MolWeight> (774)
545.62126

>  <Cat> (774)
S9015

>  <Name> (774)
Homoharringtonine (CGX-635)

>  <Synonyms> (774)
Omacetaxine mepesuccinate, HHT, Myelostat, NSC 141633

>  <Target> (774)
STAT

>  <CAS> (774)
26833-87-4

>  <URL> (774)
https://www.selleckchem.com/products/homoharringtonine.html

$$$$

csChFnd80/08022310232D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.1106    3.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    1.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195    2.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794    3.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5260    4.2120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5711    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    4.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8460    6.1616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
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 22 23  1  0  0  0  0
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 16 21  1  1  0  0  0
 16 25  1  0  0  0  0
M  END
>  <Mol_ID> (775)
4187

>  <Formula> (775)
C22H36O3

>  <MolWeight> (775)
348.51944

>  <Cat> (775)
S9033

>  <Name> (775)
Incensole acetate

>  <Synonyms> (775)
FI145245

>  <Target> (775)
Immunology & Inflammation related

>  <Form> (775)
free base

>  <CAS> (775)
34701-53-6

>  <URL> (775)
https://www.selleckchem.com/products/incensole-acetate.html

$$$$
S9062 4-Hydroxyisoleucine.cdx
csChFnd80/08022310232D

 10  9  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  1  0  0  0  0
M  END
>  <Mol_ID> (776)
4206

>  <Formula> (776)
C6H13NO3

>  <MolWeight> (776)
147.17232

>  <Cat> (776)
S9062

>  <Name> (776)
4-Hydroxyisoleucine

>  <Synonyms> (776)
(2S, 3R)-2-Amino-4-hydroxy-3-methylpentanoic acid

>  <Target> (776)
Others

>  <Form> (776)
free base

>  <CAS> (776)
781658-23-9

>  <URL> (776)
https://www.selleckchem.com/products/4-hydroxyisoleucine.html

$$$$
S9081 Anemoside B4.cdx
csChFnd80/08022310232D

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   10.9041   13.3578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0900   12.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2967   13.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1110   16.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (777)
4224

>  <Formula> (777)
C59H96O26

>  <MolWeight> (777)
1221.37794

>  <Cat> (777)
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>  <Name> (777)
Anemoside B4

>  <Synonyms> (777)
Pulchinenoside B4, Chinensioside A, Pulchinenoside C, Pulsatilla saponin B4

>  <Target> (777)
Others

>  <CAS> (777)
129741-57-7

>  <URL> (777)
https://www.selleckchem.com/products/anemoside-b4.html

$$$$
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csChFnd80/08022310232D

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4244

>  <Formula> (778)
C23H28O7

>  <MolWeight> (778)
416.46422

>  <Cat> (778)
S9102

>  <Name> (778)
Magnolin

>  <Target> (778)
ERK

>  <CAS> (778)
31008-18-1

>  <URL> (778)
https://www.selleckchem.com/products/magnolin.html

$$$$
S9106 Eleutheroside E.cdx
csChFnd80/08022310232D

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>  <Mol_ID> (779)
4246

>  <Formula> (779)
C34H46O18

>  <MolWeight> (779)
742.71824

>  <Cat> (779)
S9106

>  <Name> (779)
Eleutheroside E

>  <Target> (779)
Immunology & Inflammation related,NF-¦ÊB

>  <Form> (779)
free base

>  <CAS> (779)
39432-56-9

>  <URL> (779)
https://www.selleckchem.com/products/eleutheroside-e.html

$$$$
S9108 Timosaponin A3.cdx
csChFnd80/08022310232D

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   12.0989    4.5496    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 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> (780)
4248

>  <Formula> (780)
C39H64O13

>  <MolWeight> (780)
740.91766

>  <Cat> (780)
S9108

>  <Name> (780)
Timosaponin A3

>  <Synonyms> (780)
Filiferin B, AneMarsaponin A3

>  <Target> (780)
Others

>  <Form> (780)
free base

>  <CAS> (780)
41059-79-4

>  <URL> (780)
https://www.selleckchem.com/products/timosaponin-a3.html

$$$$
S9112 Kaempferitrin.cdx
csChFnd80/08022310232D

 41 45  0  0  0  0  0  0  0  0999 V2000
   10.9085    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9084    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1209    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6751    2.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6711    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1209    4.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1100    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3161    2.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6711    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1209    6.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3161    0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5187    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3225    7.0159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9231    7.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5169    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    2.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3225    8.4059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5350    6.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    8.4038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7294    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    2.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1179    9.1062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5349    9.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    9.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    2.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1179   10.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    4.2192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4104    2.1078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065    4.9131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8327    4.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2165    4.1773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4065    6.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    4.8773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  6  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 21  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 31 27  1  6  0  0  0
 28 32  1  6  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  1  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  1  0  0  0
 37 40  1  1  0  0  0
 37 38  1  0  0  0  0
 38 41  1  6  0  0  0
M  END
>  <Mol_ID> (781)
4252

>  <Formula> (781)
C27H30O14

>  <MolWeight> (781)
578.5187

>  <Cat> (781)
S9112

>  <Name> (781)
Kaempferitrin

>  <Synonyms> (781)
Lespenefril, Lespedin, Lespenephryl, Kaempferol 3,7-dirhamnoside

>  <Target> (781)
Anti-infection,Immunology & Inflammation related

>  <Form> (781)
free base

>  <CAS> (781)
482-38-2

>  <URL> (781)
https://www.selleckchem.com/products/kaempferitrin.html

$$$$
S9121 Irigenin.cdx
csChFnd80/08022310232D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.2744    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1998    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
    2.4249    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6990    4.8998    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
   10.9116    2.8000    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
    8.4869    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8000    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4  7  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
  8 12  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
 20 21  1  0  0  0  0
 18 20  1  0  0  0  0
 22 23  1  0  0  0  0
 17 22  1  0  0  0  0
 16 24  1  0  0  0  0
  2 14  1  0  0  0  0
  9 25  1  0  0  0  0
  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (782)
4259

>  <Formula> (782)
C18H16O8

>  <MolWeight> (782)
360.31484

>  <Cat> (782)
S9121

>  <Name> (782)
Irigenin

>  <Target> (782)
Others

>  <Form> (782)
free base

>  <CAS> (782)
548-76-5

>  <URL> (782)
https://www.selleckchem.com/products/irigenin.html

$$$$
S9133 Chicoric acid.cdx
csChFnd80/08022310232D

 34 35  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   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
    8.4871    2.8000    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
   13.3368    2.8000    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
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   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
   15.7617    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
   16.9741    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
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    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
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    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  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 29  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (783)
4268

>  <Formula> (783)
C22H18O12

>  <MolWeight> (783)
474.37112

>  <Cat> (783)
S9133

>  <Name> (783)
Chicoric acid

>  <Synonyms> (783)
Dicaffeoyltartaric acid

>  <Target> (783)
Others

>  <Form> (783)
free base

>  <CAS> (783)
70831-56-0

>  <URL> (783)
https://www.selleckchem.com/products/chicoric-acid.html

$$$$
S9234 Schaftoside.cdx
csChFnd80/08022310232D

 40 44  0  0  0  0  0  0  0  0999 V2000
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (784)
4343

>  <Formula> (784)
C26H28O14

>  <MolWeight> (784)
564.49212

>  <Cat> (784)
S9234

>  <Name> (784)
Schaftoside

>  <Target> (784)
Lipase,MyD88,TLR

>  <CAS> (784)
51938-32-0

>  <URL> (784)
https://www.selleckchem.com/products/schaftoside.html

$$$$
S9246 Tiliroside.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (785)
4352

>  <Formula> (785)
C30H26O13

>  <MolWeight> (785)
594.51964

>  <Cat> (785)
S9246

>  <Name> (785)
Tiliroside

>  <Target> (785)
Immunology & Inflammation related

>  <Form> (785)
free base

>  <CAS> (785)
20316-62-5

>  <URL> (785)
https://www.selleckchem.com/products/tiliroside.html

$$$$
S9288 Casticin.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (786)
4385

>  <Formula> (786)
C19H18O8

>  <MolWeight> (786)
374.34142

>  <Cat> (786)
S9288

>  <Name> (786)
Casticin

>  <Synonyms> (786)
Vitexicarpin

>  <Target> (786)
Immunology & Inflammation related

>  <Form> (786)
free base

>  <CAS> (786)
479-91-4

>  <URL> (786)
https://www.selleckchem.com/products/casticin.html

$$$$
S9297 Kirenol.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (787)
4392

>  <Formula> (787)
C20H34O4

>  <MolWeight> (787)
338.48156

>  <Cat> (787)
S9297

>  <Name> (787)
Kirenol

>  <Target> (787)
Immunology & Inflammation related

>  <Form> (787)
free base

>  <CAS> (787)
52659-56-0

>  <URL> (787)
https://www.selleckchem.com/products/kirenol.html

$$$$
S9307 Shanzhiside methyl ester.cdx
csChFnd80/08022310232D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    7.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    9.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   10.4997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248   11.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   12.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   10.4995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.3996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0001    7.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4250    6.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3869    3.7734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8218    2.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3869    6.0266    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9566    7.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5210    6.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    6.9994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965    2.8004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  6  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 21 29  1  1  0  0  0
 22 30  1  1  0  0  0
M  END
>  <Mol_ID> (788)
4398

>  <Formula> (788)
C17H26O11

>  <MolWeight> (788)
406.38174

>  <Cat> (788)
S9307

>  <Name> (788)
Shanzhiside methyl ester

>  <Target> (788)
Glucagon Receptor

>  <Form> (788)
free base

>  <CAS> (788)
64421-28-9

>  <URL> (788)
https://www.selleckchem.com/products/shanzhiside-methyl-ester.html

$$$$
S9312 Cyanidin-3-O-glucoside chloride.cdx
csChFnd80/08022310232D

 33 35  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7000    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    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  3  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
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    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
    3.6373    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9649   10.0083    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  6  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 24  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  1  0  0  0
 22 30  1  1  0  0  0
 22 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (789)
4402

>  <Formula> (789)
C21H21ClO11

>  <MolWeight> (789)
484.83784

>  <Cat> (789)
S9312

>  <Name> (789)
Cyanidin-3-O-glucoside chloride

>  <Synonyms> (789)
Kuromanin chloride, Chrysontemin chloride, Glucocyanidin chloride

>  <Target> (789)
Others

>  <Form> (789)
free base

>  <CAS> (789)
7084-24-4

>  <URL> (789)
https://www.selleckchem.com/products/cyanidin-3-o-glucoside-chloride.html

$$$$
S9314 Atractylenolide II.cdx
csChFnd80/08022310232D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8437    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041    3.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.4202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2041    1.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    1.4202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4219    2.8255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6327    3.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3719    2.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825    4.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    4.2009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  3  1  0  0  0  0
 11  2  2  0  0  0  0
  2  5  1  0  0  0  0
 14  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  4  1  0  0  0  0
  4 19  1  6  0  0  0
  6  7  1  0  0  0  0
 13  6  1  0  0  0  0
  6 15  1  6  0  0  0
  9  6  1  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7 18  1  1  0  0  0
 12 10  2  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (790)
4404

>  <Formula> (790)
C15H20O2

>  <MolWeight> (790)
232.3181

>  <Cat> (790)
S9314

>  <Name> (790)
Atractylenolide II

>  <Synonyms> (790)
Asterolide, 2-Atractylenolide

>  <Target> (790)
Others

>  <Form> (790)
free base

>  <CAS> (790)
73069-14-4

>  <URL> (790)
https://www.selleckchem.com/products/atractylenolide-ii.html

$$$$
S9315 Praeruptorin A.cdx
csChFnd80/08022310232D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8789    2.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807    4.2433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6534    2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    4.9160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6683    4.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    2.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3067    2.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3067    4.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    6.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683    6.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7744    5.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6863    3.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    7.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573    7.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820    7.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4992    6.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2872    8.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7117    7.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4992    4.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7117    8.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 23  2  0  0  0  0
 16 22  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (791)
4405

>  <Formula> (791)
C21H22O7

>  <MolWeight> (791)
386.39518

>  <Cat> (791)
S9315

>  <Name> (791)
Praeruptorin A

>  <Target> (791)
Akt,Calcium Channel,p38 MAPK

>  <Form> (791)
free base

>  <CAS> (791)
73069-25-7

>  <URL> (791)
https://www.selleckchem.com/products/praeruptorin-a-1.html

$$$$
S5399 Chlorprothixene hydrochloride.cdx
csChFnd80/08022310232D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    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
    7.2746    4.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.2998    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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    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
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0910    0.5952    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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 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
  7 20  1  0  0  0  0
 10 21  1  0  0  0  0
  3  7  2  0  0  0  0
M  END
>  <Mol_ID> (792)
4419

>  <Formula> (792)
C18H19Cl2NS

>  <MolWeight> (792)
352.32116

>  <Cat> (792)
S5399

>  <Name> (792)
Chlorprothixene hydrochloride

>  <Synonyms> (792)
Minithixen hydrochloride, Truxal hydrochloride, NSC 169899, NSC 56379, NSC 78193

>  <Target> (792)
Dopamine Receptor

>  <Form> (792)
free base

>  <CAS> (792)
6469-93-8

>  <URL> (792)
https://www.selleckchem.com/products/chlorprothixene-hydrochloride.html

$$$$
S5581 Olmesartan.cdx
csChFnd80/08022310232D

 33 36  0  0  0  0  0  0  0  0999 V2000
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    3.7214    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    3.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4304    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    4.5590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945    5.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4708    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4875    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2750    7.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1424    2.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4076    2.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4875    6.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5750    0.7212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9750    0.7212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  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  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (793)
4424

>  <Formula> (793)
C24H26N6O3

>  <MolWeight> (793)
446.50164

>  <Cat> (793)
S5581

>  <Name> (793)
Olmesartan

>  <Synonyms> (793)
RNH-6270

>  <Target> (793)
Angiotensin Receptor

>  <Form> (793)
free base

>  <CAS> (793)
144689-24-7

>  <URL> (793)
https://www.selleckchem.com/products/olmesartan.html

$$$$
S5416 Metyrapone.cdx
csChFnd80/08022310232D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.7468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    0.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8468    0.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468    4.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (794)
4464

>  <Formula> (794)
C14H14N2O

>  <MolWeight> (794)
226.27376

>  <Cat> (794)
S5416

>  <Name> (794)
Metyrapone

>  <Synonyms> (794)
NSC-25265, SU-4885

>  <Target> (794)
P450 (e.g. CYP17)

>  <Form> (794)
free base

>  <CAS> (794)
54-36-4

>  <URL> (794)
https://www.selleckchem.com/products/metyrapone.html

$$$$
S5487 Cefoperazone sodium.cdx
csChFnd80/08022310232D

 46 49  0  0  0  0  0  0  0  0999 V2000
   18.1147    9.4375    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.8343    7.2988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1873    7.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1772    6.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8246    5.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4690    4.9548    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4792    5.9447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1249    6.2999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4800    7.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5469    9.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5570   10.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8992    9.3831    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.7800    8.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5322    7.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5221    6.0562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.9578    5.5318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1358    6.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7806    7.6422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3761    7.7255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8744    6.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8845    4.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    5.5999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2932    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4959    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0628    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8503    7.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    8.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6470    5.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0684    8.4031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    8.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7792    4.7322    0.0000 H   0  0  0  0  0  0  0  0  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  7  1  0  0  0  0
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  2  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3 10  1  0  0  0  0
  9 13  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
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 16 20  1  0  0  0  0
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 15 20  1  0  0  0  0
 14 15  1  0  0  0  0
  4 14  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  1  0  0  0  0
 25 26  1  1  0  0  0
 34 35  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 38 42  2  0  0  0  0
 37 43  2  0  0  0  0
 44 45  1  0  0  0  0
 39 44  1  0  0  0  0
 34 36  1  0  0  0  0
 33 34  1  0  0  0  0
 25 33  1  0  0  0  0
 22 23  1  0  0  0  0
  8 22  1  6  0  0  0
  7 46  1  1  0  0  0
M  END
>  <Mol_ID> (795)
4467

>  <Formula> (795)
C25H26N9NaO8S2

>  <MolWeight> (795)
667.64921

>  <Cat> (795)
S5487

>  <Name> (795)
Cefoperazone sodium

>  <Synonyms> (795)
CP 52640-2

>  <Target> (795)
Antibiotics,Bacterial

>  <Form> (795)
free base

>  <CAS> (795)
62893-20-3

>  <URL> (795)
https://www.selleckchem.com/products/cefoperazone-sodium.html

$$$$
S5601 Balofloxacin Dihydrate.cdx
csChFnd80/08022310232D

 30 31  0  0  0  0  0  0  0  0999 V2000
   18.2647    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2647    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4771    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6894    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6894    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4772    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9018    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1143    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1143    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9018    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9018    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3267    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3267    6.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5392    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9018    6.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4772    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0522    5.4124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0522    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0522    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8398    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6275    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6275    2.6124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.8398    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4151    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2026    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   20.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   20.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 19  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (796)
4473

>  <Formula> (796)
C20H28FN3O6

>  <MolWeight> (796)
425.4512232

>  <Cat> (796)
S5601

>  <Name> (796)
Balofloxacin Dihydrate

>  <Synonyms> (796)
Neuroquinoron

>  <Target> (796)
Antibiotics

>  <Form> (796)
free base

>  <CAS> (796)
151060-21-8

>  <URL> (796)
https://www.selleckchem.com/products/balofloxacin-dihydrate.html

$$$$
S9047 Leonurine Hydrochloride.cdx
csChFnd80/08022310232D

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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
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  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
  6 10  1  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
 15 16  1  0  0  0  0
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M  END
>  <Mol_ID> (797)
4491

>  <Formula> (797)
C14H22ClN3O5

>  <MolWeight> (797)
347.79458

>  <Cat> (797)
S9047

>  <Name> (797)
Leonurine Hydrochloride

>  <Synonyms> (797)
SCM-198 HCl

>  <Target> (797)
Others

>  <Form> (797)
free base

>  <CAS> (797)
24735-18-0

>  <URL> (797)
https://www.selleckchem.com/products/leonurine-hydrochloride.html

$$$$
S9042 Wedelolactone.cdx
csChFnd80/08022310232D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.9691    3.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11  5  1  0  0  0  0
  6  7  1  0  0  0  0
 12  7  1  0  0  0  0
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 13  8  1  0  0  0  0
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M  END
>  <Mol_ID> (798)
4502

>  <Formula> (798)
C16H10O7

>  <MolWeight> (798)
314.2464

>  <Cat> (798)
S9042

>  <Name> (798)
Wedelolactone

>  <Synonyms> (798)
FW73945

>  <Target> (798)
Caspase,I¦ÊB/IKK

>  <Form> (798)
free base

>  <CAS> (798)
524-12-9

>  <URL> (798)
https://www.selleckchem.com/products/wedelolactone.html

$$$$
S9021 (20R)Ginsenoside Rg3.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (799)
4511

>  <Formula> (799)
C42H72O13

>  <MolWeight> (799)
785.01328

>  <Cat> (799)
S9021

>  <Name> (799)
(20R)Ginsenoside Rg3

>  <Synonyms> (799)
OG15964

>  <Target> (799)
ROS

>  <Form> (799)
free base

>  <CAS> (799)
38243-03-7

>  <URL> (799)
https://www.selleckchem.com/products/20r-ginsenoside-rg3.html

$$$$
S9022 20S-Ginsenoside Rg3.cdx
csChFnd80/08022310232D

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   13.6888   12.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1002    9.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0908   12.9192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0467    4.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4445    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2608    4.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4462   13.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0730   11.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26  1  1  0  0  0  0
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 27  2  1  0  0  0  0
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 10  3  1  0  0  0  0
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 28  4  1  0  0  0  0
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 14  6  1  0  0  0  0
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 15  7  1  0  0  0  0
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 48 16  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  6  0  0  0
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 18 39  1  6  0  0  0
 22 19  1  0  0  0  0
 19 41  1  1  0  0  0
 20 45  1  1  0  0  0
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 31 23  1  0  0  0  0
 23 30  1  0  0  0  0
 25 24  1  1  0  0  0
 32 25  1  0  0  0  0
 30 26  1  0  0  0  0
 29 27  1  0  0  0  0
 32 28  1  0  0  0  0
 31 44  1  1  0  0  0
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 31 53  1  6  0  0  0
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 49 50  1  0  0  0  0
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M  END
>  <Mol_ID> (800)
4512

>  <Formula> (800)
C42H72O13

>  <MolWeight> (800)
785.01328

>  <Cat> (800)
S9022

>  <Name> (800)
20S-Ginsenoside Rg3

>  <Synonyms> (800)
3b-[2-O-b-D-Glucopyranosyl-b-D-glucopyranosyl)oxy]-dammar-24-ene-12b, 20 diol

>  <Target> (800)
Immunology & Inflammation related

>  <Form> (800)
free base

>  <CAS> (800)
14197-60-5

>  <URL> (800)
https://www.selleckchem.com/products/20s-ginsenoside-rg3.html

$$$$
S5733 Stearic acid.cdx
csChFnd80/08022310232D

 20 19  0  0  0  0  0  0  0  0999 V2000
   13.3368    0.7000    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
   14.5492    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
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    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
   19.3990    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
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
 12 14  1  0  0  0  0
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 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (801)
4527

>  <Formula> (801)
C18H36O2

>  <MolWeight> (801)
284.47724

>  <Cat> (801)
S5733

>  <Name> (801)
Stearic acid

>  <Synonyms> (801)
Octadecanoic acid, Isostearic acid, Cetylacetic acid

>  <Target> (801)
Others

>  <Form> (801)
free base

>  <CAS> (801)
57-11-4

>  <URL> (801)
https://www.selleckchem.com/products/stearic-acid.html

$$$$
S5729 Fosfosal.cdx
csChFnd80/08022310232D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    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
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
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M  END
>  <Mol_ID> (802)
4545

>  <Formula> (802)
C7H7O6P

>  <MolWeight> (802)
218.100641

>  <Cat> (802)
S5729

>  <Name> (802)
Fosfosal

>  <Synonyms> (802)
2-phosphonoxy benzoic acid

>  <Target> (802)
Immunology & Inflammation related

>  <Form> (802)
free base

>  <CAS> (802)
6064-83-1

>  <URL> (802)
https://www.selleckchem.com/products/fosfosal.html

$$$$
S5067 Losartan.cdx
csChFnd80/08022310232D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4586    4.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    4.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6190    2.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2461    4.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6647    3.7771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9730    6.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0132    2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291    1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0245    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9830    7.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6103    1.3297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9329    0.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0367    2.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125    4.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3046    8.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8243    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3146    9.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    2.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2128    4.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413    5.0104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834    5.0170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    6.3399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    6.3435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  2  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  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (803)
4556

>  <Formula> (803)
C22H23ClN6O

>  <MolWeight> (803)
422.91062

>  <Cat> (803)
S5067

>  <Name> (803)
Losartan

>  <Synonyms> (803)
DuP-753

>  <Target> (803)
Angiotensin Receptor

>  <Form> (803)
free base

>  <CAS> (803)
114798-26-4

>  <URL> (803)
https://www.selleckchem.com/products/losartan.html

$$$$
S5717 Acetohexamide.cdx
csChFnd80/08022310232D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
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  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
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 10 13  1  0  0  0  0
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M  END
>  <Mol_ID> (804)
4577

>  <Formula> (804)
C15H20N2O4S

>  <MolWeight> (804)
324.3953

>  <Cat> (804)
S5717

>  <Name> (804)
Acetohexamide

>  <Synonyms> (804)
N/A

>  <Target> (804)
Others

>  <Form> (804)
free base

>  <CAS> (804)
968-81-0

>  <URL> (804)
http://selleckchem.com/products/acetohexamide.html

$$$$
S5667 Fruquintinib.cdx
csChFnd80/08022310232D

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M  END
>  <Mol_ID> (805)
4583

>  <Formula> (805)
C21H19N3O5

>  <MolWeight> (805)
393.39266

>  <Cat> (805)
S5667

>  <Name> (805)
Fruquintinib (HMPL-013)

>  <Target> (805)
VEGFR

>  <CAS> (805)
1194506-26-7

>  <URL> (805)
https://www.selleckchem.com/products/fruquintinib.html

$$$$

csChFnd80/08022310232D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.0787    2.1178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (806)
4647

>  <Formula> (806)
C22H29FO4

>  <MolWeight> (806)
376.4616632

>  <Cat> (806)
S5685

>  <Name> (806)
Desoximetasone

>  <Synonyms> (806)
Desoxymethasone, Desoximetasonum

>  <Target> (806)
Glucocorticoid Receptor

>  <Form> (806)
Free Base

>  <CAS> (806)
382-67-2

>  <URL> (806)
http://www.selleckchem.com/products/desoximetasone.html

$$$$

csChFnd80/08022310232D

 31 32  0  0  0  0  0  0  0  0999 V2000
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 16  4  2  0  0  0  0
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 14  6  1  0  0  0  0
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 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
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M  END
>  <Mol_ID> (807)
4658

>  <Formula> (807)
C23H36O7

>  <MolWeight> (807)
424.52774

>  <Cat> (807)
S5713

>  <Name> (807)
Pravastatin

>  <Synonyms> (807)
CS-514

>  <Target> (807)
HMG-CoA Reductase

>  <Form> (807)
Free Base

>  <CAS> (807)
81093-37-0

>  <URL> (807)
http://www.selleckchem.com/products/pravastatin.html

$$$$

csChFnd80/08022310232D

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 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> (808)
4659

>  <Formula> (808)
C33H35FN2O5

>  <MolWeight> (808)
558.6398032

>  <Cat> (808)
S5715

>  <Name> (808)
Atorvastatin

>  <Synonyms> (808)
N/A

>  <Target> (808)
Autophagy,HMG-CoA Reductase

>  <Form> (808)
Free Base

>  <CAS> (808)
134523-00-5

>  <URL> (808)
http://www.selleckchem.com/products/atorvastatin.html

$$$$

csChFnd80/08022310232D

 19 18  0  0  0  0  0  0  0  0999 V2000
    7.2804    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    4.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    2.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    4.9129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    4.9077    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6386    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    4.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    0.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7053    4.2198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1296    1.1377    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  0  0  0  0
  6  8  1  0  0  0  0
  4  5  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (809)
4667

>  <Formula> (809)
C12H19ClN2O4

>  <MolWeight> (809)
290.74326

>  <Cat> (809)
S5734

>  <Name> (809)
Midodrine hydrochloride

>  <Synonyms> (809)
N/A

>  <Target> (809)
Adrenergic Receptor

>  <Form> (809)
Hydrochloride

>  <CAS> (809)
43218-56-0

>  <URL> (809)
http://www.selleckchem.com/products/midodrine-hydrochloride.html

$$$$

csChFnd80/08022310232D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2804    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    4.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    2.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    4.9129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    4.9077    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6386    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    4.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2138    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7053    4.2198    0.0000 N   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  0  0  0  0
  6  8  1  0  0  0  0
  4  5  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (810)
4668

>  <Formula> (810)
C12H18N2O4

>  <MolWeight> (810)
254.28232

>  <Cat> (810)
S5735

>  <Name> (810)
Midodrine

>  <Synonyms> (810)
N/A

>  <Target> (810)
Adrenergic Receptor

>  <Form> (810)
Free Base

>  <CAS> (810)
42794-76-3

>  <URL> (810)
http://www.selleckchem.com/products/midodrine.html

$$$$

csChFnd80/08022310232D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.9801    2.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6410    2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    2.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8438    2.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4209    2.0059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1264    2.1536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8438    0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2095    2.6962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4246    2.6962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6410    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0589    1.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3712    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  9  1  0  0  0  0
  6  1  1  0  0  0  0
  7 13  1  0  0  0  0
  8  3  2  0  0  0  0
  9 28  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  4  2  0  0  0  0
 18  3  1  0  0  0  0
 19 29  1  0  0  0  0
 20 11  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 23 17  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 10 26  1  1  0  0  0
  9 27  1  6  0  0  0
 28 19  1  0  0  0  0
 29 10  1  0  0  0  0
 14  8  1  0  0  0  0
 21 12  2  0  0  0  0
  7  4  1  0  0  0  0
 23 20  2  0  0  0  0
  2  5  1  0  0  0  0
  6 30  1  1  0  0  0
  5 31  1  1  0  0  0
M  END
>  <Mol_ID> (811)
4671

>  <Formula> (811)
C22H25F2NO4

>  <MolWeight> (811)
405.4350064

>  <Cat> (811)
S5739

>  <Name> (811)
Nebivolol

>  <Synonyms> (811)
Bystolic,R 065824

>  <Target> (811)
Adrenergic Receptor

>  <Form> (811)
Free Base

>  <CAS> (811)
118457-14-0

>  <URL> (811)
http://www.selleckchem.com/products/nebivolol.html

$$$$

csChFnd80/08022310232D

 27 31  0  0  0  0  0  0  0  0999 V2000
    6.1865    2.6736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0061    3.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    3.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7596    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3989    3.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    4.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    2.3989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1523    1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4022    1.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9720    2.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2185    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    5.1989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    3.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (812)
4694

>  <Formula> (812)
C22H21N3O2

>  <MolWeight> (812)
359.42104

>  <Cat> (812)
S5764

>  <Name> (812)
YM 90709

>  <Synonyms> (812)
N/A

>  <Target> (812)
IL Receptor,Interleukins

>  <Form> (812)
Free Base

>  <CAS> (812)
163769-88-8

>  <URL> (812)
http://www.selleckchem.com/products/ym-90709.html

$$$$

csChFnd80/08022310232D

 28 30  0  0  0  0  0  0  0  0999 V2000
    8.5573    7.6713    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8847    6.7729    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8420    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5550    1.8471    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.9950    0.7130    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (813)
4702

>  <Formula> (813)
C19H12F3NO3S2

>  <MolWeight> (813)
423.4286896

>  <Cat> (813)
S5774

>  <Name> (813)
CY-09

>  <Synonyms> (813)
N/A

>  <Target> (813)
NLRP3

>  <Form> (813)
Free Base

>  <CAS> (813)
1073612-91-5

>  <URL> (813)
http://www.selleckchem.com/products/cy-09.html

$$$$

csChFnd80/08022310232D

 33 37  0  0  0  0  0  0  0  0999 V2000
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 22 24  1  0  0  0  0
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M  END
>  <Mol_ID> (814)
4709

>  <Formula> (814)
C23H25N5O5

>  <MolWeight> (814)
451.4751

>  <Cat> (814)
S5782

>  <Name> (814)
Doxazosin

>  <Synonyms> (814)
UK 33274

>  <Target> (814)
Adrenergic Receptor

>  <Form> (814)
Free Base

>  <CAS> (814)
74191-85-8

>  <URL> (814)
http://www.selleckchem.com/products/doxazosin.html

$$$$

csChFnd80/08022310232D

 28 31  0  0  0  0  0  0  0  0999 V2000
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  2  1  1  0  0  0  0
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 15  1  2  0  0  0  0
  5  2  2  0  0  0  0
 19  2  1  0  0  0  0
  3  9  2  0  0  0  0
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  6  3  1  0  0  0  0
 14  4  1  0  0  0  0
 10  5  1  0  0  0  0
 13  5  1  0  0  0  0
  6 11  2  0  0  0  0
  8  6  1  0  0  0  0
 12  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22  8  1  0  0  0  0
 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (815)
4715

>  <Formula> (815)
C22H23N5O

>  <MolWeight> (815)
373.45092

>  <Cat> (815)
S5793

>  <Name> (815)
Motesanib (AMG-706)

>  <Synonyms> (815)
N/A

>  <Target> (815)
VEGFR

>  <Form> (815)
Free Base

>  <CAS> (815)
453562-69-1

>  <URL> (815)
http://www.selleckchem.com/products/motesanib-amg-706.html

$$$$

csChFnd80/08022310232D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (816)
4718

>  <Formula> (816)
C15H11Cl2NO3

>  <MolWeight> (816)
324.15874

>  <Cat> (816)
S5800

>  <Name> (816)
Alda 1

>  <Synonyms> (816)
N/A

>  <Target> (816)
Dehydrogenase

>  <Form> (816)
Free Base

>  <CAS> (816)
349438-38-6

>  <URL> (816)
http://www.selleckchem.com/products/alda-1.html

$$$$

csChFnd80/08022310232D

 19 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (817)
4720

>  <Formula> (817)
C15H24ClNO2

>  <MolWeight> (817)
285.80956

>  <Cat> (817)
S5802

>  <Name> (817)
Alprenolol hydrochloride

>  <Synonyms> (817)
N/A

>  <Target> (817)
Adrenergic Receptor

>  <Form> (817)
Hydrochloride

>  <CAS> (817)
13707-88-5

>  <URL> (817)
http://www.selleckchem.com/products/alprenolol-hydrochloride.html

$$$$

csChFnd80/08022310232D

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   12.1242    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
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M  END
>  <Mol_ID> (818)
4729

>  <Formula> (818)
C22H28ClNO5

>  <MolWeight> (818)
421.91442

>  <Cat> (818)
S5812

>  <Name> (818)
Choline Fenofibrate

>  <Synonyms> (818)
ABT-335

>  <Target> (818)
PPAR

>  <Form> (818)
Free Base

>  <CAS> (818)
856676-23-8

>  <URL> (818)
http://www.selleckchem.com/products/choline-fenofibrate.html

$$$$

csChFnd80/08022310232D

 29 31  0  0  0  0  0  0  0  0999 V2000
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  7  8  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 10 18  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 21 24  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
>  <Mol_ID> (819)
4731

>  <Formula> (819)
C18H19F3N2O4S2

>  <MolWeight> (819)
448.4796696

>  <Cat> (819)
S5815

>  <Name> (819)
WAY-316606

>  <Synonyms> (819)
N/A

>  <Target> (819)
SFRP,Wnt/beta-catenin

>  <Form> (819)
Free Base

>  <CAS> (819)
915759-45-4

>  <URL> (819)
http://www.selleckchem.com/products/way-316606.html

$$$$

csChFnd80/08022310232D

 28 30  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
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  1  6  1  0  0  0  0
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  2  9  1  0  0  0  0
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M  END
>  <Mol_ID> (820)
4733

>  <Formula> (820)
C19H18N2O5S2

>  <MolWeight> (820)
418.48662

>  <Cat> (820)
S5817

>  <Name> (820)
GSK0660

>  <Synonyms> (820)
N/A

>  <Target> (820)
PPAR

>  <Form> (820)
Free Base

>  <CAS> (820)
1014691-61-2

>  <URL> (820)
http://www.selleckchem.com/products/gsk0660.html

$$$$

csChFnd80/08022310232D

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M  END
>  <Mol_ID> (821)
4734

>  <Formula> (821)
C21H16FN7O

>  <MolWeight> (821)
401.3964432

>  <Cat> (821)
S5818

>  <Name> (821)
acalisib (GS-9820)

>  <Synonyms> (821)
CAL-120

>  <Target> (821)
PI3K

>  <Form> (821)
Free Base

>  <CAS> (821)
870281-34-8

>  <URL> (821)
http://www.selleckchem.com/products/acalisib-gs-9820.html

$$$$

csChFnd80/08022310232D

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M  END
>  <Mol_ID> (822)
4748

>  <Formula> (822)
C24H29N5O3

>  <MolWeight> (822)
435.51876

>  <Cat> (822)
S8772

>  <Name> (822)
LY 3200882

>  <Synonyms> (822)
N/A

>  <Target> (822)
TGF-beta/Smad

>  <Form> (822)
Free Base

>  <CAS> (822)
1898283-02-7

>  <URL> (822)
http://www.selleckchem.com/products/ly3200882.html

$$$$

csChFnd80/08022310232D

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M  END
>  <Mol_ID> (823)
4755

>  <Formula> (823)
C22H21F3N6O2

>  <MolWeight> (823)
458.4363496

>  <Cat> (823)
S8801

>  <Name> (823)
CC-90003

>  <Synonyms> (823)
N/A

>  <Target> (823)
ERK

>  <Form> (823)
Free Base

>  <CAS> (823)
1621999-82-3

>  <URL> (823)
http://www.selleckchem.com/products/cc-90003.html

$$$$

csChFnd80/08022310232D

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M  END
>  <Mol_ID> (824)
4756

>  <Formula> (824)
C27H19ClN2O3

>  <MolWeight> (824)
454.90436

>  <Cat> (824)
S8803

>  <Name> (824)
MK-3903

>  <Synonyms> (824)
N/A

>  <Target> (824)
AMPK

>  <Form> (824)
Free Base

>  <CAS> (824)
1219737-12-8

>  <URL> (824)
http://www.selleckchem.com/products/mk-3903.html

$$$$

csChFnd80/08022310232D

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M  END
>  <Mol_ID> (825)
4768

>  <Formula> (825)
C11H22O2

>  <MolWeight> (825)
186.29118

>  <Cat> (825)
S9454

>  <Name> (825)
Undecanoic acid

>  <Synonyms> (825)
Undecylic acid

>  <Target> (825)
Others

>  <Form> (825)
Free Base

>  <CAS> (825)
112-37-8

>  <URL> (825)
http://www.selleckchem.com/products/undecanoic-acid.html

$$$$

csChFnd80/08022310232D

 39 43  0  0  0  0  0  0  0  0999 V2000
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 32 15  1  0  0  0  0
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 34 25  1  0  0  0  0
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>  <Mol_ID> (826)
4797

>  <Formula> (826)
C30H48O6

>  <MolWeight> (826)
504.69852

>  <Cat> (826)
S9502

>  <Name> (826)
Madecassic acid

>  <Synonyms> (826)
Brahmic acid

>  <Target> (826)
COX,Immunology & Inflammation related,Interleukins,NF-¦ÊB,NOS,TNF-alpha

>  <Form> (826)
Free Base

>  <CAS> (826)
18449-41-7

>  <URL> (826)
http://www.selleckchem.com/products/madecassic-acid.html

$$$$

csChFnd80/08022310232D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0044    2.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    2.7963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8501    4.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512    2.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0062    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  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (827)
4799

>  <Formula> (827)
C8H11NO3

>  <MolWeight> (827)
169.17784

>  <Cat> (827)
S9507

>  <Name> (827)
(?)-Norepinephrine

>  <Synonyms> (827)
Arterenol, Levarterenol, L-Noradrenaline

>  <Target> (827)
Adrenergic Receptor

>  <Form> (827)
Free Base

>  <CAS> (827)
51-41-2

>  <URL> (827)
http://www.selleckchem.com/products/norepinephrine.html

$$$$

csChFnd80/08022310232D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  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
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  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  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (828)
4817

>  <Formula> (828)
C10H8O5

>  <MolWeight> (828)
208.16752

>  <Cat> (828)
S9503

>  <Name> (828)
Fraxetin

>  <Synonyms> (828)
7,8-dihydroxy-6-methoxy coumarin

>  <Target> (828)
Heme Oxygenase

>  <Form> (828)
free base

>  <CAS> (828)
574-84-5

>  <URL> (828)
https://www.selleckchem.com/products/fraxetin.html

$$$$

csChFnd80/08022310232D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.7178    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    3.4809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2714    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    5.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    2.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3656    4.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1468    4.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7154    4.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9517    3.4809    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.2231    4.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3455    3.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5994    4.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8007    3.4548    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.0896    4.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8272    2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2909    3.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5186    4.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6936    3.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6936    1.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9210    4.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 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  1  0  0  0  0
  8 11  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 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
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (829)
4930

>  <Formula> (829)
C29H50O2

>  <MolWeight> (829)
430.7061

>  <Cat> (829)
S6104

>  <Name> (829)
(¡À)-¦Á-Tocopherol

>  <Synonyms> (829)
N/A

>  <Target> (829)
Vitamin

>  <Form> (829)
free base

>  <CAS> (829)
10191-41-0

>  <URL> (829)
http://www.selleck.cn/products/tocopherol.html

$$$$

csChFnd80/08022310232D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    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
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7772    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    5.8899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7872    6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    6.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    5.8899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8644    4.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644    7.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 12  1  0  0  0  0
 14 16  1  6  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
 17 21  2  0  0  0  0
 17 22  2  0  0  0  0
M  END
>  <Mol_ID> (830)
5051

>  <Formula> (830)
C14H21N5O2S

>  <MolWeight> (830)
323.41384

>  <Cat> (830)
S8765

>  <Name> (830)
Abrocitinib (PF-04965842)

>  <Synonyms> (830)
N/A

>  <Target> (830)
JAK

>  <Form> (830)
free base

>  <CAS> (830)
1622902-68-4

>  <URL> (830)
http://www.selleck.cn/products/pf-04965842.html

$$$$

csChFnd80/08022310232D

 37 41  0  0  0  0  0  0  0  0999 V2000
    0.3623    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    1.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    3.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    4.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289    1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6632    0.3911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377    2.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9901    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1229    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2554    0.8231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0367    3.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2446    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4576    1.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.6704    3.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4578    3.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 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
M  END
>  <Mol_ID> (831)
5052

>  <Formula> (831)
C25H26N8O2S2

>  <MolWeight> (831)
534.65634

>  <Cat> (831)
S8778

>  <Name> (831)
UPGL00004

>  <Synonyms> (831)
N/A

>  <Target> (831)
Glutaminase

>  <Form> (831)
free base

>  <CAS> (831)
1890169-95-5

>  <URL> (831)
http://www.selleck.cn/products/upgl00004.html

$$$$

csChFnd80/08022310232D

 10  9  0  0  0  0  0  0  0  0999 V2000
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    6.0614    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (832)
5088

>  <Formula> (832)
C5H9NO4

>  <MolWeight> (832)
147.12926

>  <Cat> (832)
S6266

>  <Name> (832)
(S)-Glutamic acid

>  <Synonyms> (832)
L-Glutamic acid

>  <Target> (832)
GluR

>  <Form> (832)
free base

>  <CAS> (832)
56-86-0

>  <URL> (832)
http://www.selleck.cn/products/s-glutamic-acid.html

$$$$

csChFnd80/08022310232D

 28 32  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
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 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 14 13  1  6  0  0  0
 13 15  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 23 26  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
  9 28  1  0  0  0  0
M  END
>  <Mol_ID> (833)
5108

>  <Formula> (833)
C18H21F2N7O

>  <MolWeight> (833)
389.4024464

>  <Cat> (833)
S8804

>  <Name> (833)
Brepocitinib (PF-06700841)

>  <Synonyms> (833)
PF-841

>  <Target> (833)
JAK

>  <Form> (833)
Free Base

>  <CAS> (833)
1883299-62-4

>  <URL> (833)
http://www.selleck.cn/products/pf-06700841.html

$$$$

csChFnd80/08022310232D

 34 36  0  0  0  0  0  0  0  0999 V2000
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  3  7  1  0  0  0  0
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  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (834)
5111

>  <Formula> (834)
C20H22F9N3O2

>  <MolWeight> (834)
507.3932088

>  <Cat> (834)
S8823

>  <Name> (834)
ABX-1431

>  <Synonyms> (834)
N/A

>  <Target> (834)
Lipase

>  <Form> (834)
Free Base

>  <CAS> (834)
1446817-84-0

>  <URL> (834)
http://www.selleck.cn/products/abx-1431.html

$$$$

csChFnd80/08022310232D

 32 36  0  0  0  0  0  0  0  0999 V2000
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 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 16 27  2  0  0  0  0
  5 28  1  1  0  0  0
 11 29  1  6  0  0  0
 12 30  1  1  0  0  0
  9 31  1  1  0  0  0
 10 32  1  6  0  0  0
M  END
>  <Mol_ID> (835)
5118

>  <Formula> (835)
C26H33NO2

>  <MolWeight> (835)
391.54572

>  <Cat> (835)
S2246

>  <Name> (835)
Abiraterone Acetate (CB7630)

>  <Synonyms> (835)
CB7630, CB-7630

>  <Target> (835)
Androgen Receptor,P450 (e.g. CYP17)

>  <Form> (835)
Acetate

>  <CAS> (835)
154229-18-2

>  <URL> (835)
http://www.selleck.cn/products/Abiraterone-Acetate-CB7630.html

$$$$

csChFnd80/08022310232D

 23 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (836)
5119

>  <Formula> (836)
C19H17N3O

>  <MolWeight> (836)
303.35778

>  <Cat> (836)
S2382

>  <Name> (836)
Evodiamine

>  <Synonyms> (836)
Isoevodiamine

>  <Target> (836)
NF-¦ÊB

>  <Form> (836)
Free Base

>  <CAS> (836)
518-17-2

>  <URL> (836)
http://www.selleck.cn/products/Evodiamine(Isoevodiamine).html

$$$$

csChFnd80/08022310232D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   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
    8.4744    2.1000    0.0000 C   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
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (837)
5126

>  <Formula> (837)
C13H8Cl2N2O4

>  <MolWeight> (837)
327.11962

>  <Cat> (837)
S3030

>  <Name> (837)
Niclosamide (BAY2353)

>  <Synonyms> (837)
Niclocide, NSC 178296

>  <Target> (837)
Autophagy,STAT

>  <Form> (837)
Free Base

>  <CAS> (837)
50-65-7

>  <URL> (837)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/08022310232D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.0655    3.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.2302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    4.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3656    4.4831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9352    5.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    6.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3180    5.9809    0.0000 N   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
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8002    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.8198    7.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1989    4.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4627    4.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9608    2.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5780    2.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6971    3.5858    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
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
  3 10  1  0  0  0  0
  8 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <Mol_ID> (838)
5145

>  <Formula> (838)
C16H20N4O2

>  <MolWeight> (838)
300.3556

>  <Cat> (838)
S5932

>  <Name> (838)
BIA 10-2474

>  <Synonyms> (838)
N/A

>  <Target> (838)
FAAH

>  <Form> (838)
Free Base

>  <CAS> (838)
1233855-46-3

>  <URL> (838)
http://www.selleck.cn/products/bia-10-2474.html

$$$$

csChFnd80/08022310232D

 37 40  0  0  0  0  0  0  0  0999 V2000
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    1.4000    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
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 16 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 20  2  0  0  0  0
 24 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  2  0  0  0  0
 30 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 35  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (839)
5165

>  <Formula> (839)
C32H36N2O3

>  <MolWeight> (839)
496.63984

>  <Cat> (839)
S6413

>  <Name> (839)
fexaramine

>  <Synonyms> (839)
N/A

>  <Target> (839)
FXR

>  <Form> (839)
Free Base

>  <CAS> (839)
574013-66-4

>  <URL> (839)
http://www.selleck.cn/products/fexaramine.html

$$$$

csChFnd80/08022310232D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.8361    6.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0653    6.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    8.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.2706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2701    2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536   10.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  2  1  0  0  0  0
  3  4  2  0  0  0  0
  6  3  1  0  0  0  0
 12  4  1  0  0  0  0
  5  6  2  0  0  0  0
  9  6  1  0  0  0  0
 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
  8  9  1  0  0  0  0
 13  8  2  0  0  0  0
 10 14  1  0  0  0  0
 23 10  2  0  0  0  0
 11 25  1  0  0  0  0
 11 24  1  0  0  0  0
 18 12  1  0  0  0  0
 16 13  1  0  0  0  0
 14 17  1  0  0  0  0
 28 14  2  0  0  0  0
 15 16  2  0  0  0  0
 19 15  1  0  0  0  0
 26 16  1  0  0  0  0
 17 18  1  0  0  0  0
 29 19  1  0  0  0  0
 19 27  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  2  0  0  0  0
 27 22  1  0  0  0  0
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 31 28  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (840)
5166

>  <Formula> (840)
C23H26N6O2

>  <MolWeight> (840)
418.49154

>  <Cat> (840)
S6414

>  <Name> (840)
Apilimod (STA-5326)

>  <Synonyms> (840)
STA-5326

>  <Target> (840)
Interleukins,PIKfyve

>  <Form> (840)
Free Base

>  <CAS> (840)
541550-19-0

>  <URL> (840)
http://www.selleck.cn/products/apilimod.html

$$$$

csChFnd80/08022310232D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (841)
5169

>  <Formula> (841)
C21H20N4O

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344.4097

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S6417

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GK921

>  <Synonyms> (841)
N/A

>  <Target> (841)
Glutaminase

>  <Form> (841)
Free Base

>  <CAS> (841)
1025015-40-0

>  <URL> (841)
http://www.selleck.cn/products/gk921.html

$$$$

csChFnd80/08022310232D

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5179

>  <Formula> (842)
C24H29N3O3S

>  <MolWeight> (842)
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>  <Cat> (842)
S6427

>  <Name> (842)
AZ876

>  <Synonyms> (842)
N/A

>  <Target> (842)
Liver X Receptor

>  <Form> (842)
Free Base

>  <CAS> (842)
898800-26-5

>  <URL> (842)
https://www.selleckchem.com/products/az876.html

$$$$

csChFnd80/08022310232D

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5191

>  <Formula> (843)
C18H12CrN3O6

>  <MolWeight> (843)
418.30048

>  <Cat> (843)
S6443

>  <Name> (843)
Chromium picolinate

>  <Synonyms> (843)
N/A

>  <Target> (843)
IGF-1R

>  <Form> (843)
Free Base

>  <CAS> (843)
14639-25-9

>  <URL> (843)
http://www.selleck.cn/products/chromium-picolinate.html

$$$$

csChFnd80/08022310232D

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>  <Mol_ID> (844)
5224

>  <Formula> (844)
C2H8NO4P

>  <MolWeight> (844)
141.062981

>  <Cat> (844)
S6483

>  <Name> (844)
O-Phosphoethanolamine

>  <Synonyms> (844)
N/A

>  <Target> (844)
Others

>  <Form> (844)
Free Base

>  <CAS> (844)
1071-23-4

>  <URL> (844)
http://www.selleck.cn/products/o-phosphoethanolamine.html

$$$$

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5227

>  <Formula> (845)
C31H32BrNO4S2

>  <MolWeight> (845)
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>  <Cat> (845)
S7934

>  <Name> (845)
SR9243

>  <Synonyms> (845)
N/A

>  <Target> (845)
Liver X Receptor

>  <Form> (845)
Free Base

>  <CAS> (845)
1613028-81-1

>  <URL> (845)
http://www.selleck.cn/products/sr9243.html

$$$$

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
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M  END
>  <Mol_ID> (846)
5229

>  <Formula> (846)
C19H18N4O3

>  <MolWeight> (846)
350.37122

>  <Cat> (846)
S8684

>  <Name> (846)
Selective JAK3 inhibitor 1

>  <Synonyms> (846)
N/A

>  <Target> (846)
JAK

>  <Form> (846)
Free Base

>  <CAS> (846)
1443235-95-7

>  <URL> (846)
http://www.selleck.cn/products/selective-jak3-inhibitor-1.html

$$$$

csChFnd80/08022310232D

 32 36  0  0  0  0  0  0  0  0999 V2000
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    3.7465    8.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    7.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  7  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
>  <Mol_ID> (847)
5230

>  <Formula> (847)
C23H20FN7O

>  <MolWeight> (847)
429.4496032

>  <Cat> (847)
S8693

>  <Name> (847)
Selective PI3K¦Ä Inhibitor 1 (compound 7n)

>  <Synonyms> (847)
N/A

>  <Target> (847)
PI3K

>  <Form> (847)
Free Base

>  <CAS> (847)
2088525-31-7

>  <URL> (847)
http://www.selleck.cn/products/selective-pi3k-inhibitor-1.html

$$$$

csChFnd80/08022310232D

 50 56  0  0  0  0  0  0  0  0999 V2000
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   18.1730    6.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1730    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7482    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5979    6.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7482   10.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5357   11.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 44  1  1  0  0  0
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M  END
>  <Mol_ID> (848)
5231

>  <Formula> (848)
C37H41N9O3S

>  <MolWeight> (848)
691.84494

>  <Cat> (848)
S8701

>  <Name> (848)
MK-8353 (SCH900353)

>  <Synonyms> (848)
N/A

>  <Target> (848)
ERK

>  <Form> (848)
Free Base

>  <CAS> (848)
1184173-73-6

>  <URL> (848)
http://www.selleck.cn/products/mk-8353-sch900353.html

$$$$

csChFnd80/08022310232D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (849)
6478

>  <Formula> (849)
C14H14ClFN8

>  <MolWeight> (849)
348.7659632

>  <Cat> (849)
S2162

>  <Name> (849)
AZD1480

>  <Synonyms> (849)
N/A

>  <Target> (849)
JAK

>  <Form> (849)
free base

>  <CAS> (849)
935666-88-9

>  <URL> (849)
http://www.selleck.cn/products/AZD1480.html

$$$$

csChFnd80/08022310232D

 30 32  0  0  0  0  0  0  0  0999 V2000
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    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.1243   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9118   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995   12.6000    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
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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
 10  1  2  0  0  0  0
 11  1  1  0  0  0  0
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M  END
>  <Mol_ID> (850)
6492

>  <Formula> (850)
C24H38N2O4

>  <MolWeight> (850)
418.56952

>  <Cat> (850)
S6496

>  <Name> (850)
Genz-123346 free base

>  <Synonyms> (850)
N/A

>  <Target> (850)
Prostaglandin Receptor

>  <Form> (850)
free base

>  <CAS> (850)
491833-30-8

>  <URL> (850)
http://www.selleck.cn/products/genz-123346-free-base.html

$$$$

csChFnd80/08022310232D

 16 16  0  0  0  0  0  0  0  0999 V2000
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    8.1257    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
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 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (851)
6505

>  <Formula> (851)
C13H19NO2

>  <MolWeight> (851)
221.29546

>  <Cat> (851)
S6511

>  <Name> (851)
RIPA-56

>  <Synonyms> (851)
N/A

>  <Target> (851)
RIP kinase

>  <Form> (851)
free base

>  <CAS> (851)
1956370-21-0

>  <URL> (851)
http://www.selleck.cn/products/ripa-56.html

$$$$

csChFnd80/08022310232D

 34 38  0  0  0  0  0  0  0  0999 V2000
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    3.6373    4.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.5622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 21 24  1  0  0  0  0
 17 18  1  0  0  0  0
 15 17  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 12 30  1  0  0  0  0
 14 34  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <Mol_ID> (852)
6508

>  <Formula> (852)
C21H28N8O3S2

>  <MolWeight> (852)
504.62882

>  <Cat> (852)
S6516

>  <Name> (852)
GNE-477

>  <Synonyms> (852)
N/A

>  <Target> (852)
mTOR,PI3K

>  <Form> (852)
free base

>  <CAS> (852)
1032754-81-6

>  <URL> (852)
http://www.selleck.cn/products/gne-477.html

$$$$

csChFnd80/08022310232D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2509    1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2509    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
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 20 21  1  0  0  0  0
 14 20  1  0  0  0  0
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  3  7  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
>  <Mol_ID> (853)
6511

>  <Formula> (853)
C16H15N3O3

>  <MolWeight> (853)
297.3086

>  <Cat> (853)
S6520

>  <Name> (853)
WHI-P180

>  <Synonyms> (853)
N/A

>  <Target> (853)
c-RET,VEGFR

>  <Form> (853)
free base

>  <CAS> (853)
211555-08-7

>  <URL> (853)
http://www.selleck.cn/products/whi-p180.html

$$$$

csChFnd80/08022310232D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
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  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
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 10 14  1  0  0  0  0
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 19 21  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (854)
6512

>  <Formula> (854)
C16H15N3O2

>  <MolWeight> (854)
281.3092

>  <Cat> (854)
S6521

>  <Name> (854)
WHI-P258

>  <Synonyms> (854)
N/A

>  <Target> (854)
JAK

>  <Form> (854)
free base

>  <CAS> (854)
21561-09-1

>  <URL> (854)
http://www.selleck.cn/products/whi-p258.html

$$$$

csChFnd80/08022310232D

 26 28  0  0  0  0  0  0  0  0999 V2000
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JAK

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195371-52-9

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http://www.selleck.cn/products/nsc-42834.html

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Raf

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free base

>  <CAS> (856)
950736-05-7

>  <URL> (856)
http://www.selleck.cn/products/b-rafin-1.html

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VEGFR

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free base

>  <CAS> (857)
413599-62-9

>  <URL> (857)
http://www.selleck.cn/products/zd-4190.html

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565460-15-3

>  <URL> (858)
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>  <Formula> (859)
C19H18N4OS

>  <MolWeight> (859)
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>  <Name> (859)
JK184

>  <Synonyms> (859)
N/A

>  <Target> (859)
Hedgehog/Smoothened

>  <Form> (859)
free base

>  <CAS> (859)
315703-52-7

>  <URL> (859)
http://www.selleck.cn/products/jk184.html

$$$$

csChFnd80/08022310232D

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6553

>  <Formula> (860)
C23H24ClN3O2

>  <MolWeight> (860)
409.90856

>  <Cat> (860)
S6608

>  <Name> (860)
AL082D06

>  <Synonyms> (860)
N/A

>  <Target> (860)
Glucocorticoid Receptor

>  <Form> (860)
free base

>  <CAS> (860)
256925-03-8

>  <URL> (860)
http://www.selleck.cn/products/al082D06.html

$$$$

csChFnd80/08022310232D

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6554

>  <Formula> (861)
C24H23N3O5

>  <MolWeight> (861)
433.45652

>  <Cat> (861)
S6609

>  <Name> (861)
JZL195

>  <Synonyms> (861)
N/A

>  <Target> (861)
FAAH,Lipase

>  <Form> (861)
free base

>  <CAS> (861)
1210004-12-8

>  <URL> (861)
http://www.selleck.cn/products/jzl195.html

$$$$

csChFnd80/08022310232D

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6562

>  <Formula> (862)
C21H17N3O2S

>  <MolWeight> (862)
375.44358

>  <Cat> (862)
S8704

>  <Name> (862)
iCRT14

>  <Synonyms> (862)
N/A

>  <Target> (862)
Wnt/beta-catenin

>  <Form> (862)
free base

>  <CAS> (862)
677331-12-3

>  <URL> (862)
http://www.selleck.cn/products/icrt14.html

$$$$
